CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185761 (2527559)

Formula C₂₆H₃₆O₃

MW 396.57

InChIKey OHWHYUAMXYJZEC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 6.0117

PSA 57.53

MR 122.996

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.15831

PM7_Total_Energy_ev -4565.05447

PM7_Electronic_Energy_ev -41441.67775

PM7_Dipole_Debye 4.91747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 453.21

PM7_COSMO_Volue_cubic_ang 548.79

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.1540204514700454

OPENEYE_Name (2~{E},4~{E},6~{E})-7-[(1~{S},2~{S},4~{a}~{R},8~{a}~{R})-2-[(~{E},3~{R})-1,3-dimethylpent-1-enyl]-2-hydroxy-3,6-dimethyl-4~{a},5,8,8~{a}-tetrahydro-1~{H}-naphthalen-1-yl]hepta-2,4,6-trienoic acid

SMILES C1=C(CC2C=C(C(C(C2C1)C=CC=CC=CC(=O)O)(C(=CC(C)CC)C)O)C)C

Canonical_SMILES CC[C@H](/C=C(/[C@]1(O)C(=C[C@H]2[C@H]([C@@H]1/C=C/C=C/C=C/C(=O)O)CC=C(C2)C)C)C)C

InChI 1/C26H36O3/c1-6-18(2)15-20(4)26(29)21(5)17-22-16-19(3)13-14-23(22)24(26)11-9-7-8-10-12-25(27)28/h7-13,15,17-18,22-24,29H,6,14,16H2,1-5H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H36O3/c1-6-18(2)15-20(4)26(29)21(5)17-22-16-19(3)13-14-23(22)24(26)11-9-7-8-10-12-25(27)28/h7-13,15,17-18,22-24,29H,6,14,16H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+,20-15+/t18-,22+,23-,24+,26+/m1/s1

AuxInfo 1/1/N:23,24,20,22,21,25,6,5,9,7,10,8,1,14,11,15,2,26,3,12,4,16,18,17,13,19,27,28,29/E:(27,28)/F:23,24,20,22,21,25,6,5,9,7,10,8,1,14,11,15,2,26,3,12,4,16,18,17,13,19,28,27,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;w5;s5;w7;s6;w9;;w11;s8;s1;s3;s2s15;s10;s14s16s17;s4s12s17;s3;s4;s12;;;s23;s11s24s25;d13;s13;s19;s1;s2;s5;s6;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s28;s29;/rC:0,1.0057,0;2.6038,-.4989,0;;3.4748,.0022,0;1.5024,5.4942,0;1.1639,4.5533,0;.8567,6.2578,0;1.1951,7.1988,0;1.8097,3.7897,0;1.4712,2.8487,0;5.057,2.8259,0;4.0722,2.6523,0;.5494,7.9624,0;.8679,1.5135,0;.8679,-.4978,0;1.7371,0,0;2.6012,1.5124,0;1.7358,1.0057,0;3.4735,1.0079,0;-.8653,-.5012,0;4.9902,-.873,0;3.4294,3.4184,0;6.0832,5.6449,0;6.3387,3.4235,0;5.7411,4.7052,0;5.3991,3.7656,0;-.4347,7.785,0;.8878,8.9034,0;4.4584,.8349,0;-.4337,1.2544,0;2.6037,-.9989,0;1.9944,5.5829,0;.6719,4.4646,0;.3646,6.1691,0;1.6872,7.2875,0;2.3017,3.8784,0;.9791,2.76,0;5.3783,2.4429,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8813,0;.5468,-.8811,0;1.3044,.2505,0;2.922,1.8959,0;2.1697,.7573,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;5.2403,-.44,0;4.7402,-1.306,0;5.4232,-1.123,0;3.0464,3.097,0;3.8125,3.7398,0;3.1081,3.8015,0;6.5531,5.4739,0;5.6134,5.8159,0;6.2543,6.1147,0;6.5098,3.8933,0;6.1677,2.9536,0;6.8086,3.2524,0;6.211,4.5342,0;5.2713,4.8763,0;4.9292,3.9366,0;.565,9.2852,0;4.7796,1.2181,0;

Duplicates CHEMBL5185761

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185761.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185761.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185761.sdf

Formula	C₂₆H₃₆O₃
MW	396.57
InChIKey	OHWHYUAMXYJZEC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	6.0117
PSA	57.53
MR	122.996
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.15831
PM7_Total_Energy_ev	-4565.05447
PM7_Electronic_Energy_ev	-41441.67775
PM7_Dipole_Debye	4.91747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	453.21
PM7_COSMO_Volue_cubic_ang	548.79
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.1540204514700454
OPENEYE_Name	(2~{E},4~{E},6~{E})-7-[(1~{S},2~{S},4~{a}~{R},8~{a}~{R})-2-[(~{E},3~{R})-1,3-dimethylpent-1-enyl]-2-hydroxy-3,6-dimethyl-4~{a},5,8,8~{a}-tetrahydro-1~{H}-naphthalen-1-yl]hepta-2,4,6-trienoic acid
SMILES	C1=C(CC2C=C(C(C(C2C1)C=CC=CC=CC(=O)O)(C(=CC(C)CC)C)O)C)C
Canonical_SMILES	CC[C@H](/C=C(/[C@]1(O)C(=C[C@H]2[C@H]([C@@H]1/C=C/C=C/C=C/C(=O)O)CC=C(C2)C)C)C)C
InChI	1/C26H36O3/c1-6-18(2)15-20(4)26(29)21(5)17-22-16-19(3)13-14-23(22)24(26)11-9-7-8-10-12-25(27)28/h7-13,15,17-18,22-24,29H,6,14,16H2,1-5H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H36O3/c1-6-18(2)15-20(4)26(29)21(5)17-22-16-19(3)13-14-23(22)24(26)11-9-7-8-10-12-25(27)28/h7-13,15,17-18,22-24,29H,6,14,16H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+,20-15+/t18-,22+,23-,24+,26+/m1/s1
AuxInfo	1/1/N:23,24,20,22,21,25,6,5,9,7,10,8,1,14,11,15,2,26,3,12,4,16,18,17,13,19,27,28,29/E:(27,28)/F:23,24,20,22,21,25,6,5,9,7,10,8,1,14,11,15,2,26,3,12,4,16,18,17,13,19,28,27,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;w5;s5;w7;s6;w9;;w11;s8;s1;s3;s2s15;s10;s14s16s17;s4s12s17;s3;s4;s12;;;s23;s11s24s25;d13;s13;s19;s1;s2;s5;s6;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s28;s29;/rC:0,1.0057,0;2.6038,-.4989,0;;3.4748,.0022,0;1.5024,5.4942,0;1.1639,4.5533,0;.8567,6.2578,0;1.1951,7.1988,0;1.8097,3.7897,0;1.4712,2.8487,0;5.057,2.8259,0;4.0722,2.6523,0;.5494,7.9624,0;.8679,1.5135,0;.8679,-.4978,0;1.7371,0,0;2.6012,1.5124,0;1.7358,1.0057,0;3.4735,1.0079,0;-.8653,-.5012,0;4.9902,-.873,0;3.4294,3.4184,0;6.0832,5.6449,0;6.3387,3.4235,0;5.7411,4.7052,0;5.3991,3.7656,0;-.4347,7.785,0;.8878,8.9034,0;4.4584,.8349,0;-.4337,1.2544,0;2.6037,-.9989,0;1.9944,5.5829,0;.6719,4.4646,0;.3646,6.1691,0;1.6872,7.2875,0;2.3017,3.8784,0;.9791,2.76,0;5.3783,2.4429,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8813,0;.5468,-.8811,0;1.3044,.2505,0;2.922,1.8959,0;2.1697,.7573,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;5.2403,-.44,0;4.7402,-1.306,0;5.4232,-1.123,0;3.0464,3.097,0;3.8125,3.7398,0;3.1081,3.8015,0;6.5531,5.4739,0;5.6134,5.8159,0;6.2543,6.1147,0;6.5098,3.8933,0;6.1677,2.9536,0;6.8086,3.2524,0;6.211,4.5342,0;5.2713,4.8763,0;4.9292,3.9366,0;.565,9.2852,0;4.7796,1.2181,0;
Duplicates	CHEMBL5185761
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185761.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185761.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185761.sdf