CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2897 (893)

Formula C₄₁H₆₈O₁₄

MW 784.98

InChIKey FVFSMBDVZVUETN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 55

Number_Rings 8

Number_Bonds 130

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 21

ONatoms 14

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.16

logP 0.7241

PSA 228.22

MR 196.946

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -632.73523

PM7_Total_Energy_ev -10088.39093

PM7_Electronic_Energy_ev -130674.54799

PM7_Dipole_Debye 6.6558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev 0.891

PM7_COSMO_Area_square_ang 675.71

PM7_COSMO_Volue_cubic_ang 967.16

PM7_Electron_Affinity_ev -0.891

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 10.326

PM7_Global_Hardness_ev 5.163

PM7_Global_Softness_ev 0.1936858415649816

PM7_Chemical_Potential_ev -4.272

PM7_Electronigativity_ev 4.272

PM7_Back_Donation_Energy_ev -1.29075

PM7_Electrophilicity_ev 1.7673817547937245

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R})-2-[[(1~{S},3~{R},6~{S},8~{R},9~{S},11~{S},12~{S},14~{S},15~{R},16~{R})-9,14-dihydroxy-15-[(2~{R},5~{S})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]oxy]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1CC23CC24CCC5(C(C(CC5(C4CC(C3C(C1OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C)O)C)O)C8(CCC(O8)C(C)(C)O)C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]34[C@H](C2(C)C)[C@@H](O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3

InChI_3D 1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1

AuxInfo 1/0/N:35,36,38,39,33,34,37,2,1,6,3,5,4,7,8,40,10,9,15,16,17,24,11,14,23,18,20,19,21,22,12,13,25,26,31,41,29,30,32,27,28,52,45,46,47,48,50,49,51,53,42,43,54,55,44/E:(1,2)(3,4)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s2;;;;;s7;;;s1;s7s12;s8s13;s10;s17;;s19;s19;s18;s2;s20;s21;s22;s4s9s11;s3s9s12s27;s5s13;s8s11s29;s12s14;s6s13;s29;s30;s31;s31;s32;;;s24;s23s38s39;s10s26;s24s25;s23s32;s15;s16;s17;s18;s19;s20;s21;s40;s41;s14s26;s22s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:2.6906,3.5748,0;9.8559,7.2652,0;3.567,4.0709,0;5.3041,5.062,0;6.1771,5.5602,0;8.8588,7.1711,0;3.584,7.0901,0;5.5367,8.0522,0;4.4314,4.5662,0;-.8675,1.5027,0;4.451,6.5752,0;2.7024,5.5928,0;6.9357,7.2279,0;1.8182,4.0831,0;2.7109,6.5927,0;6.5357,8.1483,0;-.8675,.4975,0;;5.3113,.9776,0;5.3172,-.0224,0;4.4452,1.4776,0;.8675,.4975,0;10.0716,8.2416,0;4.4481,-.5276,0;3.5762,.9724,0;.8675,1.5027,0;4.444,5.5723,0;3.5664,5.08,0;6.184,6.563,0;5.3194,7.0725,0;1.8221,5.0872,0;8.459,8.0894,0;7.7771,5.8386,0;5.3132,6.0725,0;1.2282,6.7333,0;.0977,4.7891,0;7.4439,9.515,0;9.894,10.2494,0;11.2203,10.7402,0;3.3325,-1.8759,0;10.8026,9.8316,0;0,2.0104,0;3.5732,-.0327,0;9.2124,8.754,0;2.1234,8.2411,0;6.1871,9.8633,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;5.0872,2.2443,0;2.695,-2.6463,0;11.7112,9.4139,0;1.2132,2.441,0;2.5912,.7997,0;2.3672,3.1936,0;3.0093,3.1895,0;9.851,6.7653,0;10.3527,7.2086,0;3.7355,3.6001,0;4.0596,4.1565,0;4.9791,4.682,0;5.6227,4.6766,0;6.3454,5.0894,0;6.67,5.6439,0;8.3819,7.0209,0;8.958,6.6811,0;3.9093,7.4698,0;3.2657,7.4757,0;5.5411,8.5522,0;5.0399,8.1089,0;4.2546,4.0985,0;4.9227,4.4732,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.0156,6.3293,0;2.2707,5.8451,0;7.226,6.8208,0;1.3262,4.1719,0;2.2179,6.5096,0;7.0126,8.2986,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;4.1231,1.86,0;1.0376,.0273,0;10.5456,8.0824,0;4.7714,-.909,0;3.4047,1.4421,0;1.3597,1.4149,0;7.5701,5.3835,0;7.9841,6.2938,0;8.2323,5.6317,0;5.8132,6.0694,0;4.8132,6.0756,0;5.3101,5.5725,0;1.6985,6.903,0;.7578,6.5636,0;1.0585,7.2036,0;.1829,4.2964,0;.0125,5.2817,0;-.395,4.7039,0;7.8512,9.805,0;7.0366,9.225,0;7.1539,9.9223,0;9.6852,9.7951,0;10.1029,10.7036,0;9.4397,10.4582,0;10.766,10.9491,0;11.6746,10.5314,0;11.4292,11.1945,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.6316,8.3313,0;5.7129,10.022,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;4.9157,2.714,0;2.8693,-3.115,0;12.1192,9.7029,0;

Duplicates ChEBI2897

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2897.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2897.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2897.sdf

Formula	C₄₁H₆₈O₁₄
MW	784.98
InChIKey	FVFSMBDVZVUETN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	55
Number_Rings	8
Number_Bonds	130
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	21
ONatoms	14
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.16
logP	0.7241
PSA	228.22
MR	196.946
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-632.73523
PM7_Total_Energy_ev	-10088.39093
PM7_Electronic_Energy_ev	-130674.54799
PM7_Dipole_Debye	6.6558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	0.891
PM7_COSMO_Area_square_ang	675.71
PM7_COSMO_Volue_cubic_ang	967.16
PM7_Electron_Affinity_ev	-0.891
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	10.326
PM7_Global_Hardness_ev	5.163
PM7_Global_Softness_ev	0.1936858415649816
PM7_Chemical_Potential_ev	-4.272
PM7_Electronigativity_ev	4.272
PM7_Back_Donation_Energy_ev	-1.29075
PM7_Electrophilicity_ev	1.7673817547937245
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R})-2-[[(1~{S},3~{R},6~{S},8~{R},9~{S},11~{S},12~{S},14~{S},15~{R},16~{R})-9,14-dihydroxy-15-[(2~{R},5~{S})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]oxy]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1CC23CC24CCC5(C(C(CC5(C4CC(C3C(C1OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C)O)C)O)C8(CCC(O8)C(C)(C)O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]34[C@H](C2(C)C)[C@@H](O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3
InChI_3D	1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1
AuxInfo	1/0/N:35,36,38,39,33,34,37,2,1,6,3,5,4,7,8,40,10,9,15,16,17,24,11,14,23,18,20,19,21,22,12,13,25,26,31,41,29,30,32,27,28,52,45,46,47,48,50,49,51,53,42,43,54,55,44/E:(1,2)(3,4)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s2;;;;;s7;;;s1;s7s12;s8s13;s10;s17;;s19;s19;s18;s2;s20;s21;s22;s4s9s11;s3s9s12s27;s5s13;s8s11s29;s12s14;s6s13;s29;s30;s31;s31;s32;;;s24;s23s38s39;s10s26;s24s25;s23s32;s15;s16;s17;s18;s19;s20;s21;s40;s41;s14s26;s22s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:2.6906,3.5748,0;9.8559,7.2652,0;3.567,4.0709,0;5.3041,5.062,0;6.1771,5.5602,0;8.8588,7.1711,0;3.584,7.0901,0;5.5367,8.0522,0;4.4314,4.5662,0;-.8675,1.5027,0;4.451,6.5752,0;2.7024,5.5928,0;6.9357,7.2279,0;1.8182,4.0831,0;2.7109,6.5927,0;6.5357,8.1483,0;-.8675,.4975,0;;5.3113,.9776,0;5.3172,-.0224,0;4.4452,1.4776,0;.8675,.4975,0;10.0716,8.2416,0;4.4481,-.5276,0;3.5762,.9724,0;.8675,1.5027,0;4.444,5.5723,0;3.5664,5.08,0;6.184,6.563,0;5.3194,7.0725,0;1.8221,5.0872,0;8.459,8.0894,0;7.7771,5.8386,0;5.3132,6.0725,0;1.2282,6.7333,0;.0977,4.7891,0;7.4439,9.515,0;9.894,10.2494,0;11.2203,10.7402,0;3.3325,-1.8759,0;10.8026,9.8316,0;0,2.0104,0;3.5732,-.0327,0;9.2124,8.754,0;2.1234,8.2411,0;6.1871,9.8633,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;5.0872,2.2443,0;2.695,-2.6463,0;11.7112,9.4139,0;1.2132,2.441,0;2.5912,.7997,0;2.3672,3.1936,0;3.0093,3.1895,0;9.851,6.7653,0;10.3527,7.2086,0;3.7355,3.6001,0;4.0596,4.1565,0;4.9791,4.682,0;5.6227,4.6766,0;6.3454,5.0894,0;6.67,5.6439,0;8.3819,7.0209,0;8.958,6.6811,0;3.9093,7.4698,0;3.2657,7.4757,0;5.5411,8.5522,0;5.0399,8.1089,0;4.2546,4.0985,0;4.9227,4.4732,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.0156,6.3293,0;2.2707,5.8451,0;7.226,6.8208,0;1.3262,4.1719,0;2.2179,6.5096,0;7.0126,8.2986,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;4.1231,1.86,0;1.0376,.0273,0;10.5456,8.0824,0;4.7714,-.909,0;3.4047,1.4421,0;1.3597,1.4149,0;7.5701,5.3835,0;7.9841,6.2938,0;8.2323,5.6317,0;5.8132,6.0694,0;4.8132,6.0756,0;5.3101,5.5725,0;1.6985,6.903,0;.7578,6.5636,0;1.0585,7.2036,0;.1829,4.2964,0;.0125,5.2817,0;-.395,4.7039,0;7.8512,9.805,0;7.0366,9.225,0;7.1539,9.9223,0;9.6852,9.7951,0;10.1029,10.7036,0;9.4397,10.4582,0;10.766,10.9491,0;11.6746,10.5314,0;11.4292,11.1945,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.6316,8.3313,0;5.7129,10.022,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;4.9157,2.714,0;2.8693,-3.115,0;12.1192,9.7029,0;
Duplicates	ChEBI2897
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2897.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2897.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2897.sdf