CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2822 (855)

Formula C₃₈H₆₁NO₈

MW 659.9

InChIKey VRFWJSCLROXBBW-BLORYIRZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 113

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.02

logP 5.5925

PSA 145.55

MR 180.491

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.77488

PM7_Total_Energy_ev -8041.54647

PM7_Electronic_Energy_ev -99530.75899

PM7_Dipole_Debye 6.15014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev 0.855

PM7_COSMO_Area_square_ang 594.55

PM7_COSMO_Volue_cubic_ang 831.45

PM7_Electron_Affinity_ev -0.855

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 9.977

PM7_Global_Hardness_ev 4.9885

PM7_Global_Softness_ev 0.20046106043900971

PM7_Chemical_Potential_ev -4.1335

PM7_Electronigativity_ev 4.1335

PM7_Back_Donation_Energy_ev -1.247125

PM7_Electrophilicity_ev 1.7125210233537136

OPENEYE_Name (4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)C)C)C)C(=O)O)(C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

InChI 1/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/f/h39,44H

InChI_3D 1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/t23-,24+,25-,26+,27-,28+,29+,30+,31-,35-,36+,37+,38-/m0/s1

AuxInfo 1/1/N:30,34,35,36,37,32,31,33,1,5,6,7,12,11,13,8,10,9,14,38,4,2,15,22,17,16,19,18,21,20,23,3,28,29,26,24,27,25,39,46,41,45,44,40,43,42,47/E:(2,3)(4,5)(44,45)/F:30,34,35,36,37,32,31,33,1,5,6,7,12,11,13,8,10,9,14,38,4,2,15,22,17,16,19,18,21,20,23,3,28,29,26,24,27,25,39,46,41,45,44,43,40,42,47/E:(2,3)(4,5)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;s2s14;s5;s6;;s7;s18;s20;s21;s18;s2s8;s3s9s10s15;s12s16s17;s11s16s24;s13s14;s17s19;s4;s24;s26;s27;s28;s28;s29;s29;s22;s4s18;d3;d4;s22s23;s3;s20;s21;s38;s19s23;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s43;s44;s45;s46;/rC:-6.324,4.1871,0;-7.199,3.6825,0;-10.4905,2.8264,0;-.8186,-1.9129,0;-5.4471,3.6827,0;-5.4566,.6387,0;-2.8397,2.1606,0;-8.0945,2.1519,0;-8.9772,2.6704,0;-9.8544,4.2086,0;-6.3321,1.1497,0;-3.7087,2.6581,0;-9.8445,5.2311,0;-8.0727,5.2173,0;-8.0783,4.1967,0;-5.4461,2.6632,0;-4.5756,1.1514,0;-.8675,.4975,0;-2.8364,1.1515,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-7.2027,2.667,0;-8.9697,3.6922,0;-4.574,2.1567,0;-6.3273,2.1615,0;-8.9515,5.7337,0;-3.7071,.6495,0;-1.1588,-2.8533,0;-6.3358,3.1654,0;-3.708,1.6567,0;-5.4639,1.6569,0;-10.063,7.0853,0;-7.8149,7.0643,0;-2.583,-.6916,0;-4.3503,-.1162,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-11.3535,3.3317,0;.1659,-1.7374,0;0,2.0104,0;-10.4966,1.8264,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.852,1.3271,0;-6.3243,4.6871,0;-5.2767,4.1528,0;-4.9546,3.5965,0;-5.1349,.2559,0;-5.7787,.2563,0;-2.6704,2.6311,0;-2.347,2.0755,0;-7.774,1.7681,0;-8.4178,1.7704,0;-9.1518,2.2019,0;-9.469,2.7609,0;-10.0284,3.7399,0;-10.3461,4.2994,0;-6.5053,.6807,0;-6.8241,1.2389,0;-4.031,3.0404,0;-3.3885,3.0421,0;-10.3378,5.1493,0;-10.0105,5.7028,0;-7.8985,5.686,0;-7.5809,5.1274,0;-8.0818,3.6967,0;-5.0129,2.9129,0;-4.1424,1.4009,0;-1.36,.5838,0;-2.6651,.6818,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-6.585,3.5989,0;-6.0866,2.7319,0;-5.9023,3.4146,0;-3.458,2.0897,0;-3.2749,1.4067,0;-3.958,1.2237,0;-5.2116,2.0885,0;-5.7163,1.2252,0;-5.0323,1.4045,0;-10.4492,6.7677,0;-9.6768,7.4029,0;-10.3806,7.4715,0;-8.1951,7.3891,0;-7.4347,6.7396,0;-7.4901,7.4445,0;-2.1998,-.3704,0;-2.9661,-1.0128,0;-2.2618,-1.0748,0;-3.9674,-.4378,0;-4.6718,-.4991,0;-4.7331,.2053,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;-10.9311,1.5791,0;1.6161,-1.2553,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI2822

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2822.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2822.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2822.sdf

Formula	C₃₈H₆₁NO₈
MW	659.9
InChIKey	VRFWJSCLROXBBW-BLORYIRZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	113
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.02
logP	5.5925
PSA	145.55
MR	180.491
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.77488
PM7_Total_Energy_ev	-8041.54647
PM7_Electronic_Energy_ev	-99530.75899
PM7_Dipole_Debye	6.15014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	0.855
PM7_COSMO_Area_square_ang	594.55
PM7_COSMO_Volue_cubic_ang	831.45
PM7_Electron_Affinity_ev	-0.855
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	9.977
PM7_Global_Hardness_ev	4.9885
PM7_Global_Softness_ev	0.20046106043900971
PM7_Chemical_Potential_ev	-4.1335
PM7_Electronigativity_ev	4.1335
PM7_Back_Donation_Energy_ev	-1.247125
PM7_Electrophilicity_ev	1.7125210233537136
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)C)C)C)C(=O)O)(C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/f/h39,44H
InChI_3D	1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/t23-,24+,25-,26+,27-,28+,29+,30+,31-,35-,36+,37+,38-/m0/s1
AuxInfo	1/1/N:30,34,35,36,37,32,31,33,1,5,6,7,12,11,13,8,10,9,14,38,4,2,15,22,17,16,19,18,21,20,23,3,28,29,26,24,27,25,39,46,41,45,44,40,43,42,47/E:(2,3)(4,5)(44,45)/F:30,34,35,36,37,32,31,33,1,5,6,7,12,11,13,8,10,9,14,38,4,2,15,22,17,16,19,18,21,20,23,3,28,29,26,24,27,25,39,46,41,45,44,43,40,42,47/E:(2,3)(4,5)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;s2s14;s5;s6;;s7;s18;s20;s21;s18;s2s8;s3s9s10s15;s12s16s17;s11s16s24;s13s14;s17s19;s4;s24;s26;s27;s28;s28;s29;s29;s22;s4s18;d3;d4;s22s23;s3;s20;s21;s38;s19s23;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s43;s44;s45;s46;/rC:-6.324,4.1871,0;-7.199,3.6825,0;-10.4905,2.8264,0;-.8186,-1.9129,0;-5.4471,3.6827,0;-5.4566,.6387,0;-2.8397,2.1606,0;-8.0945,2.1519,0;-8.9772,2.6704,0;-9.8544,4.2086,0;-6.3321,1.1497,0;-3.7087,2.6581,0;-9.8445,5.2311,0;-8.0727,5.2173,0;-8.0783,4.1967,0;-5.4461,2.6632,0;-4.5756,1.1514,0;-.8675,.4975,0;-2.8364,1.1515,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-7.2027,2.667,0;-8.9697,3.6922,0;-4.574,2.1567,0;-6.3273,2.1615,0;-8.9515,5.7337,0;-3.7071,.6495,0;-1.1588,-2.8533,0;-6.3358,3.1654,0;-3.708,1.6567,0;-5.4639,1.6569,0;-10.063,7.0853,0;-7.8149,7.0643,0;-2.583,-.6916,0;-4.3503,-.1162,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-11.3535,3.3317,0;.1659,-1.7374,0;0,2.0104,0;-10.4966,1.8264,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.852,1.3271,0;-6.3243,4.6871,0;-5.2767,4.1528,0;-4.9546,3.5965,0;-5.1349,.2559,0;-5.7787,.2563,0;-2.6704,2.6311,0;-2.347,2.0755,0;-7.774,1.7681,0;-8.4178,1.7704,0;-9.1518,2.2019,0;-9.469,2.7609,0;-10.0284,3.7399,0;-10.3461,4.2994,0;-6.5053,.6807,0;-6.8241,1.2389,0;-4.031,3.0404,0;-3.3885,3.0421,0;-10.3378,5.1493,0;-10.0105,5.7028,0;-7.8985,5.686,0;-7.5809,5.1274,0;-8.0818,3.6967,0;-5.0129,2.9129,0;-4.1424,1.4009,0;-1.36,.5838,0;-2.6651,.6818,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-6.585,3.5989,0;-6.0866,2.7319,0;-5.9023,3.4146,0;-3.458,2.0897,0;-3.2749,1.4067,0;-3.958,1.2237,0;-5.2116,2.0885,0;-5.7163,1.2252,0;-5.0323,1.4045,0;-10.4492,6.7677,0;-9.6768,7.4029,0;-10.3806,7.4715,0;-8.1951,7.3891,0;-7.4347,6.7396,0;-7.4901,7.4445,0;-2.1998,-.3704,0;-2.9661,-1.0128,0;-2.2618,-1.0748,0;-3.9674,-.4378,0;-4.6718,-.4991,0;-4.7331,.2053,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;-10.9311,1.5791,0;1.6161,-1.2553,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI2822
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2822.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2822.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2822.sdf