CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI744 (184)

Formula C₃₈H₆₀O₉

MW 660.89

InChIKey DYHBGVHTKOPQDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 110

Rotat_Bonds 24

Unbranched_Chain 15

Chiral_Centers 9

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.45

logP 5.5055

PSA 150.59

MR 182.647

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -421.20681

PM7_Total_Energy_ev -8135.96405

PM7_Electronic_Energy_ev -99288.58595

PM7_Dipole_Debye 4.34854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 653.96

PM7_COSMO_Volue_cubic_ang 857.64

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 2.5350016431419027

OPENEYE_Name [(1~{S},2~{S},6~{R},10~{S},11~{R},12~{S},13~{S},14~{R},15~{R})-13-acetoxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] hexadecanoate

SMILES C1=C(C(=O)C2(C1C3(C(C=C(C2)CO)C4C(C4(C)CO)(C(C3C)OC(=O)CCCCCCCCCCCCCCC)OC(=O)C)O)O)C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)[C@]3(C)CO)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO

InChI 1/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3

InChI_3D 1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1

AuxInfo 1/0/N:22,18,20,19,21,26,28,30,32,34,36,38,37,35,33,31,29,27,24,1,2,8,23,25,3,12,6,4,10,9,7,11,5,13,17,14,15,16,44,45,40,41,39,42,43,46,47/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;s4;s1;s2;s10;;s12;s5s8s9;s9s10s12;s11s13;s11s16;s3;s6;s12;s17;;s4;s7;s17;s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;d5;d6;d7;s14;s15;s23;s25;s7s13;s6s16;s1;s2;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s42;s43;s44;s45;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;3.0525,-4.9679,0;.6597,-4.1276,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.309,.9511,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;2.9628,-5.9638,0;-.4607,-2.6525,0;5.0791,-2.2902,0;1.9298,-19.0737,0;3.9383,1.3404,0;.7444,-5.124,0;3.4723,-3.7353,0;1.8451,-18.0773,0;.8291,-6.1204,0;1.7605,-17.0809,0;.9137,-7.1168,0;1.6758,-16.0845,0;.9984,-8.1132,0;1.5911,-15.0881,0;1.0831,-9.1096,0;1.5064,-14.0917,0;1.1678,-10.106,0;1.4218,-13.0953,0;1.2524,-11.1025,0;1.3371,-12.0989,0;.5,2.5388,0;3.9598,-4.5475,0;-.2455,-3.7027,0;2.0318,.26,0;1.9713,-1.7419,0;4.7728,1.8913,0;2.4758,-3.82,0;1.4803,-3.5561,0;2.2347,-4.3922,0;-.2939,-.4045,0;3.7135,-.3559,0;1.9698,1.7197,0;2.5908,1.6638,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;2.4648,-5.919,0;3.4608,-6.0087,0;2.918,-6.4618,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;1.4316,-19.1161,0;2.428,-19.0314,0;1.9721,-19.5719,0;3.6628,1.7577,0;4.2137,.9231,0;.2462,-5.1663,0;1.2426,-5.0817,0;3.5146,-4.2335,0;3.9705,-3.693,0;2.3433,-18.035,0;1.3469,-18.1197,0;.3309,-6.1627,0;1.3273,-6.0781,0;2.2587,-17.0386,0;1.2623,-17.1232,0;.4155,-7.1592,0;1.4119,-7.0745,0;2.174,-16.0422,0;1.1776,-16.1268,0;.5002,-8.1556,0;1.4966,-8.0709,0;2.0893,-15.0458,0;1.0929,-15.1304,0;.5849,-9.152,0;1.5813,-9.0673,0;2.0047,-14.0493,0;1.0082,-14.134,0;.6696,-10.1484,0;1.666,-10.0637,0;1.92,-13.0529,0;.9236,-13.1376,0;.7542,-11.1448,0;1.7506,-11.0601,0;1.8353,-12.0565,0;.8389,-12.1412,0;2.5117,.4002,0;2.4692,-1.7868,0;4.7429,2.3904,0;2.2634,-4.2726,0;

Duplicates ChEBI744

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI744.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI744.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI744.sdf

Formula	C₃₈H₆₀O₉
MW	660.89
InChIKey	DYHBGVHTKOPQDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	110
Rotat_Bonds	24
Unbranched_Chain	15
Chiral_Centers	9
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.45
logP	5.5055
PSA	150.59
MR	182.647
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-421.20681
PM7_Total_Energy_ev	-8135.96405
PM7_Electronic_Energy_ev	-99288.58595
PM7_Dipole_Debye	4.34854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	653.96
PM7_COSMO_Volue_cubic_ang	857.64
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	2.5350016431419027
OPENEYE_Name	[(1~{S},2~{S},6~{R},10~{S},11~{R},12~{S},13~{S},14~{R},15~{R})-13-acetoxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] hexadecanoate
SMILES	C1=C(C(=O)C2(C1C3(C(C=C(C2)CO)C4C(C4(C)CO)(C(C3C)OC(=O)CCCCCCCCCCCCCCC)OC(=O)C)O)O)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)[C@]3(C)CO)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO
InChI	1/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3
InChI_3D	1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1
AuxInfo	1/0/N:22,18,20,19,21,26,28,30,32,34,36,38,37,35,33,31,29,27,24,1,2,8,23,25,3,12,6,4,10,9,7,11,5,13,17,14,15,16,44,45,40,41,39,42,43,46,47/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;s4;s1;s2;s10;;s12;s5s8s9;s9s10s12;s11s13;s11s16;s3;s6;s12;s17;;s4;s7;s17;s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;d5;d6;d7;s14;s15;s23;s25;s7s13;s6s16;s1;s2;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s42;s43;s44;s45;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;3.0525,-4.9679,0;.6597,-4.1276,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.309,.9511,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;2.9628,-5.9638,0;-.4607,-2.6525,0;5.0791,-2.2902,0;1.9298,-19.0737,0;3.9383,1.3404,0;.7444,-5.124,0;3.4723,-3.7353,0;1.8451,-18.0773,0;.8291,-6.1204,0;1.7605,-17.0809,0;.9137,-7.1168,0;1.6758,-16.0845,0;.9984,-8.1132,0;1.5911,-15.0881,0;1.0831,-9.1096,0;1.5064,-14.0917,0;1.1678,-10.106,0;1.4218,-13.0953,0;1.2524,-11.1025,0;1.3371,-12.0989,0;.5,2.5388,0;3.9598,-4.5475,0;-.2455,-3.7027,0;2.0318,.26,0;1.9713,-1.7419,0;4.7728,1.8913,0;2.4758,-3.82,0;1.4803,-3.5561,0;2.2347,-4.3922,0;-.2939,-.4045,0;3.7135,-.3559,0;1.9698,1.7197,0;2.5908,1.6638,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;2.4648,-5.919,0;3.4608,-6.0087,0;2.918,-6.4618,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;1.4316,-19.1161,0;2.428,-19.0314,0;1.9721,-19.5719,0;3.6628,1.7577,0;4.2137,.9231,0;.2462,-5.1663,0;1.2426,-5.0817,0;3.5146,-4.2335,0;3.9705,-3.693,0;2.3433,-18.035,0;1.3469,-18.1197,0;.3309,-6.1627,0;1.3273,-6.0781,0;2.2587,-17.0386,0;1.2623,-17.1232,0;.4155,-7.1592,0;1.4119,-7.0745,0;2.174,-16.0422,0;1.1776,-16.1268,0;.5002,-8.1556,0;1.4966,-8.0709,0;2.0893,-15.0458,0;1.0929,-15.1304,0;.5849,-9.152,0;1.5813,-9.0673,0;2.0047,-14.0493,0;1.0082,-14.134,0;.6696,-10.1484,0;1.666,-10.0637,0;1.92,-13.0529,0;.9236,-13.1376,0;.7542,-11.1448,0;1.7506,-11.0601,0;1.8353,-12.0565,0;.8389,-12.1412,0;2.5117,.4002,0;2.4692,-1.7868,0;4.7429,2.3904,0;2.2634,-4.2726,0;
Duplicates	ChEBI744
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI744.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI744.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI744.sdf