CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187867_t1 (2529806)

Formula C₃₁H₄₀O₆

MW 508.65

InChIKey GYJHPPKYNLBGCW-YCRPZQAQNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.36

logP 6.6294

PSA 100.9

MR 144.828

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.07917

PM7_Total_Energy_ev -6122.73302

PM7_Electronic_Energy_ev -60329.46455

PM7_Dipole_Debye 12.52114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.38

PM7_LUMO_Energy_ev 4.688

PM7_COSMO_Area_square_ang 504.22

PM7_COSMO_Volue_cubic_ang 647.3

PM7_Electron_Affinity_ev -4.688

PM7_Ionization_Energy_ev 3.38

PM7_Energy_Gap_ev 8.068

PM7_Global_Hardness_ev 4.034

PM7_Global_Softness_ev 0.2478929102627665

PM7_Chemical_Potential_ev 0.654

PM7_Electronigativity_ev -0.654

PM7_Back_Donation_Energy_ev -1.0085

PM7_Electrophilicity_ev 0.053013882002974716

OPENEYE_Name (1~{S},4~{a}~{S},5~{R},8~{a}~{S})-5-[(~{E})-3-[(2~{R})-6-acetyl-8,8-dimethyl-5-oxido-7-oxo-3,4-dihydro-2~{H}-chromen-2-yl]but-2-enyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylate

SMILES C1(=C(C2=C(C(C1=O)(C)C)OC(CC2)C(=CCC3C(=C)CCC4C3(CCCC4(C(=O)[O-])C)C)C)[O-])C(=O)C

Canonical_SMILES C/C(=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)O)/[C@H]1CCC2=C(O1)C(C)(C)C(=O)C(=C2O)C(=O)C

InChI 1/C31H42O6/c1-17-10-14-23-30(6,15-8-16-31(23,7)28(35)36)21(17)12-9-18(2)22-13-11-20-25(33)24(19(3)32)26(34)29(4,5)27(20)37-22/h9,21-23,33H,1,8,10-16H2,2-7H3,(H,35,36)/p-2/fC31H40O6/h33h/q-2

InChI_3D 1S/C31H42O6/c1-17-10-14-23-30(6,15-8-16-31(23,7)28(35)36)21(17)12-9-18(2)22-13-11-20-25(33)24(19(3)32)26(34)29(4,5)27(20)37-22/h9,21-23,33H,1,8,10-16H2,2-7H3,(H,35,36)/b18-9+/t21-,22-,23+,30+,31+/m1/s1

AuxInfo 1/1/N:7,26,25,27,28,30,29,16,8,13,12,31,14,15,18,17,6,10,9,2,19,20,21,1,5,4,3,11,22,24,23,33,32,36,34,37,35/E:(4,5)(35,36)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;d1s2;;d6;;s1;w8;;s2;s6;s12;s13;;s16;s16;s6;s10s14;s15;s3s4;s11s17s21;s18s19s21;s9;s10;s22;s22;s23;s24;s8s19;s5;d9;d11;s3s20;d4;s11;s7;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;4.7771,6.0536,0;5.7609,5.8745,0;3.1812,2.7099,0;-.8653,-.5013,0;3.8219,1.9422,0;.307,7.4806,0;2.6026,-.5032,0;4.437,7,0;3.4761,-.0036,0;3.4485,7.1843,0;1.5063,4.8804,0;1.1674,5.8273,0;2.4955,4.7034,0;4.1287,5.2916,0;3.4774,1.0034,0;2.8034,6.4129,0;.868,1.5138,0;1.8177,6.5971,0;3.1424,5.4661,0;-.8639,-1.5013,0;4.8072,2.1132,0;-.2599,2.8519,0;1.512,2.2789,0;2.1671,7.5341,0;3.7874,6.2302,0;3.5257,3.6487,0;.8675,-1.4978,0;-1.732,-.0025,0;-.5618,6.9854,0;2.6052,1.5109,0;-.8675,1.5031,0;.3126,8.4805,0;5.9294,5.4037,0;6.0844,6.2558,0;2.6886,2.6244,0;2.9228,-.8872,0;2.2803,-.8855,0;4.9299,7.0839,0;4.4409,7.5,0;3.9687,.0821,0;3.6456,-.474,0;3.6223,7.6532,0;3.016,7.4353,0;1.0135,4.7958,0;1.5046,4.3804,0;.8475,6.2116,0;.7332,5.5793,0;2.3228,4.2342,0;2.9274,4.4515,0;4.5605,5.0395,0;3.9696,.9156,0;2.4791,6.0324,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;4.8927,1.6205,0;4.7217,2.6058,0;5.2998,2.1987,0;.1224,3.1741,0;-.6422,2.5296,0;-.5821,3.2342,0;1.1294,2.6008,0;1.8339,2.6614,0;1.8945,1.9569,0;1.6986,7.7088,0;2.6356,7.3594,0;2.3418,8.0026,0;4.1695,5.9077,0;3.4053,6.5527,0;4.1099,6.6123,0;3.9951,3.4764,0;3.0564,3.821,0;

Duplicates CHEMBL5187867_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187867_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187867_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187867_t1.sdf

Formula	C₃₁H₄₀O₆
MW	508.65
InChIKey	GYJHPPKYNLBGCW-YCRPZQAQNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.36
logP	6.6294
PSA	100.9
MR	144.828
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.07917
PM7_Total_Energy_ev	-6122.73302
PM7_Electronic_Energy_ev	-60329.46455
PM7_Dipole_Debye	12.52114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.38
PM7_LUMO_Energy_ev	4.688
PM7_COSMO_Area_square_ang	504.22
PM7_COSMO_Volue_cubic_ang	647.3
PM7_Electron_Affinity_ev	-4.688
PM7_Ionization_Energy_ev	3.38
PM7_Energy_Gap_ev	8.068
PM7_Global_Hardness_ev	4.034
PM7_Global_Softness_ev	0.2478929102627665
PM7_Chemical_Potential_ev	0.654
PM7_Electronigativity_ev	-0.654
PM7_Back_Donation_Energy_ev	-1.0085
PM7_Electrophilicity_ev	0.053013882002974716
OPENEYE_Name	(1~{S},4~{a}~{S},5~{R},8~{a}~{S})-5-[(~{E})-3-[(2~{R})-6-acetyl-8,8-dimethyl-5-oxido-7-oxo-3,4-dihydro-2~{H}-chromen-2-yl]but-2-enyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylate
SMILES	C1(=C(C2=C(C(C1=O)(C)C)OC(CC2)C(=CCC3C(=C)CCC4C3(CCCC4(C(=O)[O-])C)C)C)[O-])C(=O)C
Canonical_SMILES	C/C(=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)O)/[C@H]1CCC2=C(O1)C(C)(C)C(=O)C(=C2O)C(=O)C
InChI	1/C31H42O6/c1-17-10-14-23-30(6,15-8-16-31(23,7)28(35)36)21(17)12-9-18(2)22-13-11-20-25(33)24(19(3)32)26(34)29(4,5)27(20)37-22/h9,21-23,33H,1,8,10-16H2,2-7H3,(H,35,36)/p-2/fC31H40O6/h33h/q-2
InChI_3D	1S/C31H42O6/c1-17-10-14-23-30(6,15-8-16-31(23,7)28(35)36)21(17)12-9-18(2)22-13-11-20-25(33)24(19(3)32)26(34)29(4,5)27(20)37-22/h9,21-23,33H,1,8,10-16H2,2-7H3,(H,35,36)/b18-9+/t21-,22-,23+,30+,31+/m1/s1
AuxInfo	1/1/N:7,26,25,27,28,30,29,16,8,13,12,31,14,15,18,17,6,10,9,2,19,20,21,1,5,4,3,11,22,24,23,33,32,36,34,37,35/E:(4,5)(35,36)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;d1s2;;d6;;s1;w8;;s2;s6;s12;s13;;s16;s16;s6;s10s14;s15;s3s4;s11s17s21;s18s19s21;s9;s10;s22;s22;s23;s24;s8s19;s5;d9;d11;s3s20;d4;s11;s7;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;4.7771,6.0536,0;5.7609,5.8745,0;3.1812,2.7099,0;-.8653,-.5013,0;3.8219,1.9422,0;.307,7.4806,0;2.6026,-.5032,0;4.437,7,0;3.4761,-.0036,0;3.4485,7.1843,0;1.5063,4.8804,0;1.1674,5.8273,0;2.4955,4.7034,0;4.1287,5.2916,0;3.4774,1.0034,0;2.8034,6.4129,0;.868,1.5138,0;1.8177,6.5971,0;3.1424,5.4661,0;-.8639,-1.5013,0;4.8072,2.1132,0;-.2599,2.8519,0;1.512,2.2789,0;2.1671,7.5341,0;3.7874,6.2302,0;3.5257,3.6487,0;.8675,-1.4978,0;-1.732,-.0025,0;-.5618,6.9854,0;2.6052,1.5109,0;-.8675,1.5031,0;.3126,8.4805,0;5.9294,5.4037,0;6.0844,6.2558,0;2.6886,2.6244,0;2.9228,-.8872,0;2.2803,-.8855,0;4.9299,7.0839,0;4.4409,7.5,0;3.9687,.0821,0;3.6456,-.474,0;3.6223,7.6532,0;3.016,7.4353,0;1.0135,4.7958,0;1.5046,4.3804,0;.8475,6.2116,0;.7332,5.5793,0;2.3228,4.2342,0;2.9274,4.4515,0;4.5605,5.0395,0;3.9696,.9156,0;2.4791,6.0324,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;4.8927,1.6205,0;4.7217,2.6058,0;5.2998,2.1987,0;.1224,3.1741,0;-.6422,2.5296,0;-.5821,3.2342,0;1.1294,2.6008,0;1.8339,2.6614,0;1.8945,1.9569,0;1.6986,7.7088,0;2.6356,7.3594,0;2.3418,8.0026,0;4.1695,5.9077,0;3.4053,6.5527,0;4.1099,6.6123,0;3.9951,3.4764,0;3.0564,3.821,0;
Duplicates	CHEMBL5187867_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187867_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187867_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187867_t1.sdf