CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182836_s0 (97783)

Formula C₄₈H₇₇NO₁₇

MW 940.13

InChIKey MLRZPRGBFKQPOT-NFVHRMNDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 143

Number_Heavy_Atoms 66

Number_Rings 8

Number_Bonds 150

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 22

ONatoms 18

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 1.8

logP 1.4899

PSA 283.62

MR 234.482

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -776.49188

PM7_Total_Energy_ev -12142.3583

PM7_Electronic_Energy_ev -184169.55966

PM7_Dipole_Debye 6.08748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev 0.869

PM7_COSMO_Area_square_ang 730.39

PM7_COSMO_Volue_cubic_ang 1142.25

PM7_Electron_Affinity_ev -0.869

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 10.051

PM7_Global_Hardness_ev 5.0255

PM7_Global_Softness_ev 0.19898517560441747

PM7_Chemical_Potential_ev -4.1565

PM7_Electronigativity_ev 4.1565

PM7_Back_Donation_Energy_ev -1.256375

PM7_Electrophilicity_ev 1.7188829220973036

OPENEYE_Name (4~{a}~{S},5~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{R})-10-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-[[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid

SMILES C1=C2C3CC(CCC3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)O)O)NC(=O)C)C)C)C)O)C(=O)O)(C)C

Canonical_SMILES CC(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)C[C@H]([C@]1([C@@H]2CC(C)(C)CC1)C(=O)O)O)C)C

InChI 1/C48H77NO17/c1-22(50)49-32-36(57)35(56)27(21-63-41-38(34(55)26(52)20-62-41)66-40-37(58)33(54)25(51)19-61-40)64-39(32)65-31-12-13-45(6)28(44(31,4)5)11-14-46(7)29(45)10-9-23-24-17-43(2,3)15-16-48(24,42(59)60)30(53)18-47(23,46)8/h9,24-41,51-58H,10-21H2,1-8H3,(H,49,50)(H,59,60)/f/h49,59H

InChI_3D 1S/C48H77NO17/c1-22(50)49-32-36(57)35(56)27(21-63-41-38(34(55)26(52)20-62-41)66-40-37(58)33(54)25(51)19-61-40)64-39(32)65-31-12-13-45(6)28(44(31,4)5)11-14-46(7)29(45)10-9-23-24-17-43(2,3)15-16-48(24,42(59)60)30(53)18-47(23,46)8/h9,24-41,51-58H,10-21H2,1-8H3,(H,49,50)(H,59,60)/t24-,25-,26+,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,45+,46-,47-,48+/m1/s1

AuxInfo 1/1/N:40,44,45,46,47,42,43,41,1,5,6,7,10,9,11,8,12,13,14,15,48,4,2,16,22,23,30,18,17,21,20,19,25,26,27,24,28,29,31,32,33,3,38,39,36,37,34,35,49,51,57,58,56,60,61,62,59,63,50,55,52,53,66,54,64,65/E:(2,3)(4,5)(59,60)/F:40,44,45,46,47,42,43,41,1,5,6,7,10,9,11,8,12,13,14,15,48,4,2,16,22,23,30,18,17,21,20,19,25,26,27,24,28,29,31,32,33,3,38,39,36,37,34,35,49,51,57,58,56,60,61,62,59,63,55,50,52,53,66,54,64,65/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s6;s7;s8;;;;;s2s12;s5;s6;;s7;s13;s14;s15;s19;s22;s23;s24;s25;s26;s27;s19;s28;s29;s2s13;s3s8s16s21;s10s17s18;s9s17s34;s11s12;s18s20;s4;s34;s36;s37;s38;s38;s39;s39;s30;s4s19;d3;d4;s14s32;s15s33;s30s31;s3;s21;s22;s23;s24;s25;s26;s27;s28;s20s31;s29s32;s33s48;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:-1.5946,-4.3054,0;-1.598,-5.3155,0;-2.5121,-8.5913,0;6.446,-2.6114,0;-.7178,-3.8008,0;1.9092,-5.3388,0;1.9085,-2.3116,0;-3.3874,-7.3468,0;1.0273,-5.8389,0;1.0417,-2.8128,0;-4.2664,-6.8243,0;-3.3641,-5.2995,0;-.7248,-6.8589,0;-.8675,1.5027,0;3.2999,4.3742,0;-2.4845,-5.8173,0;.1641,-4.3123,0;1.9086,-4.3195,0;4.3375,-1.4423,0;2.7826,-2.8159,0;-1.6168,-7.3615,0;-.8675,.4975,0;2.4309,4.8794,0;5.2036,-.9424,0;;1.5648,4.3794,0;5.2095,.0576,0;.8675,.4975,0;1.5589,3.3794,0;4.3404,.5628,0;3.4685,-.9372,0;.8675,1.5027,0;2.428,2.8742,0;-.722,-5.8291,0;-2.4963,-6.8414,0;1.0403,-3.8129,0;.155,-5.3262,0;-4.2521,-5.7997,0;2.779,-3.8209,0;7.088,-3.3781,0;-.7172,-4.8291,0;1.9078,-3.3155,0;1.0252,-4.8335,0;-5.9793,-6.0814,0;-4.8313,-4.1484,0;3.7644,-3.6507,0;3.3719,-5.4674,0;3.7029,1.3333,0;5.461,-2.7841,0;-1.6507,-9.0992,0;6.789,-1.6721,0;0,2.0104,0;3.3029,3.369,0;3.4655,.068,0;-3.3826,-9.0835,0;-.506,-8.7138,0;-1.4629,-1.1481,0;1.3074,6.2211,0;6.9282,-.6453,0;.642,-.7667,0;-.1598,4.0823,0;5.8145,1.6997,0;1.8525,.6702,0;3.1255,-1.8765,0;1.2132,2.441,0;3.0654,2.1037,0;-2.027,-4.0544,0;-1.0386,-3.4172,0;-.3957,-3.4183,0;2.4018,-5.2531,0;2.0778,-5.8095,0;1.5869,-1.9287,0;2.2297,-1.9284,0;-3.0696,-7.7328,0;-3.713,-7.7263,0;1.3458,-6.2244,0;.703,-6.2194,0;.5492,-2.8993,0;.8706,-2.343,0;-4.4436,-7.2919,0;-4.7576,-6.7308,0;-3.6816,-4.9133,0;-3.0392,-4.9195,0;-.2319,-6.7747,0;-.5575,-7.3301,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.4714,4.8438,0;3.7924,4.2878,0;-2.054,-6.0716,0;.166,-3.8123,0;1.9106,-3.8195,0;4.0153,-1.8247,0;3.2748,-2.9038,0;-1.9421,-7.7411,0;-1.36,.5838,0;2.753,5.2617,0;5.3737,-1.4126,0;-.321,-.3833,0;1.3947,4.8496,0;5.7014,-.0316,0;1.0376,.0273,0;1.067,3.4686,0;4.6637,.9442,0;2.976,-.8508,0;1.3597,1.4149,0;2.1047,2.4928,0;7.4713,-3.0571,0;6.7046,-3.6991,0;7.409,-3.7615,0;-1.2171,-4.8267,0;-.2172,-4.8315,0;-.7147,-4.3291,0;1.6591,-2.8817,0;2.1565,-3.7492,0;2.3416,-3.0667,0;1.2715,-5.2686,0;.7788,-4.3984,0;1.4602,-4.5871,0;-5.8988,-6.5749,0;-6.0598,-5.5879,0;-6.4728,-6.1619,0;-5.3031,-4.3138,0;-4.3595,-3.9829,0;-4.9968,-3.6765,0;3.6793,-3.158,0;3.8495,-4.1434,0;4.2571,-3.5656,0;3.8423,-5.298,0;2.9015,-5.6368,0;3.5413,-5.9378,0;3.3177,1.0145,0;4.0882,1.652,0;5.2895,-3.2537,0;-3.3872,-9.5835,0;-.0127,-8.6321,0;-1.9551,-1.2359,0;1.4789,6.6908,0;7.101,-.1761,0;.4706,-1.2363,0;-.4797,4.4666,0;6.3072,1.7846,0;2.1735,.2869,0;

Duplicates ChEBI182836_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182836_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182836_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182836_s0.sdf

Formula	C₄₈H₇₇NO₁₇
MW	940.13
InChIKey	MLRZPRGBFKQPOT-NFVHRMNDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	143
Number_Heavy_Atoms	66
Number_Rings	8
Number_Bonds	150
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	22
ONatoms	18
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	1.8
logP	1.4899
PSA	283.62
MR	234.482
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-776.49188
PM7_Total_Energy_ev	-12142.3583
PM7_Electronic_Energy_ev	-184169.55966
PM7_Dipole_Debye	6.08748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	0.869
PM7_COSMO_Area_square_ang	730.39
PM7_COSMO_Volue_cubic_ang	1142.25
PM7_Electron_Affinity_ev	-0.869
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	10.051
PM7_Global_Hardness_ev	5.0255
PM7_Global_Softness_ev	0.19898517560441747
PM7_Chemical_Potential_ev	-4.1565
PM7_Electronigativity_ev	4.1565
PM7_Back_Donation_Energy_ev	-1.256375
PM7_Electrophilicity_ev	1.7188829220973036
OPENEYE_Name	(4~{a}~{S},5~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{R})-10-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-[[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILES	C1=C2C3CC(CCC3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)O)O)NC(=O)C)C)C)C)O)C(=O)O)(C)C
Canonical_SMILES	CC(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)C[C@H]([C@]1([C@@H]2CC(C)(C)CC1)C(=O)O)O)C)C
InChI	1/C48H77NO17/c1-22(50)49-32-36(57)35(56)27(21-63-41-38(34(55)26(52)20-62-41)66-40-37(58)33(54)25(51)19-61-40)64-39(32)65-31-12-13-45(6)28(44(31,4)5)11-14-46(7)29(45)10-9-23-24-17-43(2,3)15-16-48(24,42(59)60)30(53)18-47(23,46)8/h9,24-41,51-58H,10-21H2,1-8H3,(H,49,50)(H,59,60)/f/h49,59H
InChI_3D	1S/C48H77NO17/c1-22(50)49-32-36(57)35(56)27(21-63-41-38(34(55)26(52)20-62-41)66-40-37(58)33(54)25(51)19-61-40)64-39(32)65-31-12-13-45(6)28(44(31,4)5)11-14-46(7)29(45)10-9-23-24-17-43(2,3)15-16-48(24,42(59)60)30(53)18-47(23,46)8/h9,24-41,51-58H,10-21H2,1-8H3,(H,49,50)(H,59,60)/t24-,25-,26+,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,45+,46-,47-,48+/m1/s1
AuxInfo	1/1/N:40,44,45,46,47,42,43,41,1,5,6,7,10,9,11,8,12,13,14,15,48,4,2,16,22,23,30,18,17,21,20,19,25,26,27,24,28,29,31,32,33,3,38,39,36,37,34,35,49,51,57,58,56,60,61,62,59,63,50,55,52,53,66,54,64,65/E:(2,3)(4,5)(59,60)/F:40,44,45,46,47,42,43,41,1,5,6,7,10,9,11,8,12,13,14,15,48,4,2,16,22,23,30,18,17,21,20,19,25,26,27,24,28,29,31,32,33,3,38,39,36,37,34,35,49,51,57,58,56,60,61,62,59,63,55,50,52,53,66,54,64,65/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s6;s7;s8;;;;;s2s12;s5;s6;;s7;s13;s14;s15;s19;s22;s23;s24;s25;s26;s27;s19;s28;s29;s2s13;s3s8s16s21;s10s17s18;s9s17s34;s11s12;s18s20;s4;s34;s36;s37;s38;s38;s39;s39;s30;s4s19;d3;d4;s14s32;s15s33;s30s31;s3;s21;s22;s23;s24;s25;s26;s27;s28;s20s31;s29s32;s33s48;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:-1.5946,-4.3054,0;-1.598,-5.3155,0;-2.5121,-8.5913,0;6.446,-2.6114,0;-.7178,-3.8008,0;1.9092,-5.3388,0;1.9085,-2.3116,0;-3.3874,-7.3468,0;1.0273,-5.8389,0;1.0417,-2.8128,0;-4.2664,-6.8243,0;-3.3641,-5.2995,0;-.7248,-6.8589,0;-.8675,1.5027,0;3.2999,4.3742,0;-2.4845,-5.8173,0;.1641,-4.3123,0;1.9086,-4.3195,0;4.3375,-1.4423,0;2.7826,-2.8159,0;-1.6168,-7.3615,0;-.8675,.4975,0;2.4309,4.8794,0;5.2036,-.9424,0;;1.5648,4.3794,0;5.2095,.0576,0;.8675,.4975,0;1.5589,3.3794,0;4.3404,.5628,0;3.4685,-.9372,0;.8675,1.5027,0;2.428,2.8742,0;-.722,-5.8291,0;-2.4963,-6.8414,0;1.0403,-3.8129,0;.155,-5.3262,0;-4.2521,-5.7997,0;2.779,-3.8209,0;7.088,-3.3781,0;-.7172,-4.8291,0;1.9078,-3.3155,0;1.0252,-4.8335,0;-5.9793,-6.0814,0;-4.8313,-4.1484,0;3.7644,-3.6507,0;3.3719,-5.4674,0;3.7029,1.3333,0;5.461,-2.7841,0;-1.6507,-9.0992,0;6.789,-1.6721,0;0,2.0104,0;3.3029,3.369,0;3.4655,.068,0;-3.3826,-9.0835,0;-.506,-8.7138,0;-1.4629,-1.1481,0;1.3074,6.2211,0;6.9282,-.6453,0;.642,-.7667,0;-.1598,4.0823,0;5.8145,1.6997,0;1.8525,.6702,0;3.1255,-1.8765,0;1.2132,2.441,0;3.0654,2.1037,0;-2.027,-4.0544,0;-1.0386,-3.4172,0;-.3957,-3.4183,0;2.4018,-5.2531,0;2.0778,-5.8095,0;1.5869,-1.9287,0;2.2297,-1.9284,0;-3.0696,-7.7328,0;-3.713,-7.7263,0;1.3458,-6.2244,0;.703,-6.2194,0;.5492,-2.8993,0;.8706,-2.343,0;-4.4436,-7.2919,0;-4.7576,-6.7308,0;-3.6816,-4.9133,0;-3.0392,-4.9195,0;-.2319,-6.7747,0;-.5575,-7.3301,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.4714,4.8438,0;3.7924,4.2878,0;-2.054,-6.0716,0;.166,-3.8123,0;1.9106,-3.8195,0;4.0153,-1.8247,0;3.2748,-2.9038,0;-1.9421,-7.7411,0;-1.36,.5838,0;2.753,5.2617,0;5.3737,-1.4126,0;-.321,-.3833,0;1.3947,4.8496,0;5.7014,-.0316,0;1.0376,.0273,0;1.067,3.4686,0;4.6637,.9442,0;2.976,-.8508,0;1.3597,1.4149,0;2.1047,2.4928,0;7.4713,-3.0571,0;6.7046,-3.6991,0;7.409,-3.7615,0;-1.2171,-4.8267,0;-.2172,-4.8315,0;-.7147,-4.3291,0;1.6591,-2.8817,0;2.1565,-3.7492,0;2.3416,-3.0667,0;1.2715,-5.2686,0;.7788,-4.3984,0;1.4602,-4.5871,0;-5.8988,-6.5749,0;-6.0598,-5.5879,0;-6.4728,-6.1619,0;-5.3031,-4.3138,0;-4.3595,-3.9829,0;-4.9968,-3.6765,0;3.6793,-3.158,0;3.8495,-4.1434,0;4.2571,-3.5656,0;3.8423,-5.298,0;2.9015,-5.6368,0;3.5413,-5.9378,0;3.3177,1.0145,0;4.0882,1.652,0;5.2895,-3.2537,0;-3.3872,-9.5835,0;-.0127,-8.6321,0;-1.9551,-1.2359,0;1.4789,6.6908,0;7.101,-.1761,0;.4706,-1.2363,0;-.4797,4.4666,0;6.3072,1.7846,0;2.1735,.2869,0;
Duplicates	ChEBI182836_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182836_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182836_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182836_s0.sdf