CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102842_s0 (2952)

Formula C₂₇H₃₂O₃

MW 404.55

InChIKey JCKCGKNSNWWXLZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.46

logP 6.2504

PSA 54.37

MR 124.776

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.79575

PM7_Total_Energy_ev -4633.80877

PM7_Electronic_Energy_ev -38842.78252

PM7_Dipole_Debye 4.77402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 464.78

PM7_COSMO_Volue_cubic_ang 537.81

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 3.333591839378238

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-9-[(4~{S})-4-benzyl-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid

SMILES c1ccc(cc1)CC2C(=O)C(=C(C(C2)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C

Canonical_SMILES C/C(=CC=CC(=CC(=O)O)C)/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)Cc1ccccc1

InChI 1/C27H32O3/c1-19(10-9-11-20(2)16-25(28)29)14-15-24-21(3)26(30)23(18-27(24,4)5)17-22-12-7-6-8-13-22/h6-16,23H,17-18H2,1-5H3,(H,28,29)/f/h28H

InChI_3D 1S/C27H32O3/c1-19(10-9-11-20(2)16-25(28)29)14-15-24-21(3)26(30)23(18-27(24,4)5)17-22-12-7-6-8-13-22/h6-16,23H,17-18H2,1-5H3,(H,28,29)/b11-9+,15-14+,19-10+,20-16+/t23-/m0/s1

AuxInfo 1/1/N:23,24,22,25,26,1,2,3,12,14,13,4,5,11,10,15,27,19,16,17,7,6,20,8,18,9,21,29,30,28/E:(4,5)(7,8)(12,13)(28,29)/F:23,24,22,25,26,1,2,3,12,14,13,4,5,11,10,15,27,19,16,17,7,6,20,8,18,9,21,30,29,28/E:(4,5)(7,8)(12,13)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;w10;;w12;s12;;s11w14;s13w15;s15;;s9s19;s8s19;s7;s16;s17;s21;s21;s6s20;d9;d18;s18;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.2945,6.4704,0;1.2805,6.3034,0;-.3475,5.7036,0;2.3981,7.6501,0;2.0511,8.5879,0;4.3141,9.9585,0;5.2998,9.7902,0;3.6755,9.189,0;6.9242,10.3913,0;2.6897,9.3574,0;5.9385,10.5597,0;7.2713,9.4535,0;.9895,4.5839,0;0,4.7604,0;1.628,5.3602,0;-.0512,7.4087,0;2.3426,10.2952,0;5.5914,11.4975,0;2.4911,5.8653,0;2.7634,4.0285,0;0,3.0104,0;-1.3327,5.8748,0;6.6326,8.684,0;8.257,9.2852,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.891,7.5659,0;1.5582,8.6721,0;4.1406,10.4275,0;5.4734,9.3213,0;3.849,8.7201,0;7.2435,10.7761,0;1.424,4.3365,0;.8194,4.1137,0;-.4922,4.6726,0;-.5204,7.2358,0;.418,7.5815,0;-.2241,7.8779,0;1.8737,10.1217,0;2.8116,10.4688,0;2.1691,10.7641,0;6.0603,11.6711,0;5.1225,11.324,0;5.4179,11.9664,0;2.2385,6.2968,0;2.7436,5.4338,0;2.9226,6.1179,0;3.1439,4.3529,0;2.3829,3.7041,0;3.0878,3.648,0;-.5,3.0104,0;.5,3.0104,0;8.4306,8.8162,0;

Duplicates CHEMBL102842_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102842_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102842_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102842_s0.sdf

Formula	C₂₇H₃₂O₃
MW	404.55
InChIKey	JCKCGKNSNWWXLZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.46
logP	6.2504
PSA	54.37
MR	124.776
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.79575
PM7_Total_Energy_ev	-4633.80877
PM7_Electronic_Energy_ev	-38842.78252
PM7_Dipole_Debye	4.77402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	464.78
PM7_COSMO_Volue_cubic_ang	537.81
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	3.333591839378238
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-9-[(4~{S})-4-benzyl-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid
SMILES	c1ccc(cc1)CC2C(=O)C(=C(C(C2)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C
Canonical_SMILES	C/C(=CC=CC(=CC(=O)O)C)/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)Cc1ccccc1
InChI	1/C27H32O3/c1-19(10-9-11-20(2)16-25(28)29)14-15-24-21(3)26(30)23(18-27(24,4)5)17-22-12-7-6-8-13-22/h6-16,23H,17-18H2,1-5H3,(H,28,29)/f/h28H
InChI_3D	1S/C27H32O3/c1-19(10-9-11-20(2)16-25(28)29)14-15-24-21(3)26(30)23(18-27(24,4)5)17-22-12-7-6-8-13-22/h6-16,23H,17-18H2,1-5H3,(H,28,29)/b11-9+,15-14+,19-10+,20-16+/t23-/m0/s1
AuxInfo	1/1/N:23,24,22,25,26,1,2,3,12,14,13,4,5,11,10,15,27,19,16,17,7,6,20,8,18,9,21,29,30,28/E:(4,5)(7,8)(12,13)(28,29)/F:23,24,22,25,26,1,2,3,12,14,13,4,5,11,10,15,27,19,16,17,7,6,20,8,18,9,21,30,29,28/E:(4,5)(7,8)(12,13)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;w10;;w12;s12;;s11w14;s13w15;s15;;s9s19;s8s19;s7;s16;s17;s21;s21;s6s20;d9;d18;s18;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.2945,6.4704,0;1.2805,6.3034,0;-.3475,5.7036,0;2.3981,7.6501,0;2.0511,8.5879,0;4.3141,9.9585,0;5.2998,9.7902,0;3.6755,9.189,0;6.9242,10.3913,0;2.6897,9.3574,0;5.9385,10.5597,0;7.2713,9.4535,0;.9895,4.5839,0;0,4.7604,0;1.628,5.3602,0;-.0512,7.4087,0;2.3426,10.2952,0;5.5914,11.4975,0;2.4911,5.8653,0;2.7634,4.0285,0;0,3.0104,0;-1.3327,5.8748,0;6.6326,8.684,0;8.257,9.2852,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.891,7.5659,0;1.5582,8.6721,0;4.1406,10.4275,0;5.4734,9.3213,0;3.849,8.7201,0;7.2435,10.7761,0;1.424,4.3365,0;.8194,4.1137,0;-.4922,4.6726,0;-.5204,7.2358,0;.418,7.5815,0;-.2241,7.8779,0;1.8737,10.1217,0;2.8116,10.4688,0;2.1691,10.7641,0;6.0603,11.6711,0;5.1225,11.324,0;5.4179,11.9664,0;2.2385,6.2968,0;2.7436,5.4338,0;2.9226,6.1179,0;3.1439,4.3529,0;2.3829,3.7041,0;3.0878,3.648,0;-.5,3.0104,0;.5,3.0104,0;8.4306,8.8162,0;
Duplicates	CHEMBL102842_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102842_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102842_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102842_s0.sdf