CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102460_s0 (2605)

Formula C₂₈H₃₄O₃

MW 418.57

InChIKey WJHAGGKJQWLGQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.2

logP 6.3388

PSA 43.37

MR 129.096

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.15718

PM7_Total_Energy_ev -4783.34991

PM7_Electronic_Energy_ev -40772.08233

PM7_Dipole_Debye 3.61515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 485.68

PM7_COSMO_Volue_cubic_ang 559.34

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 3.20152262735971

OPENEYE_Name methyl (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-tetraenoate

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

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

InChI 1/C28H34O3/c1-20(11-10-12-21(2)17-26(29)31-6)15-16-25-22(3)27(30)24(19-28(25,4)5)18-23-13-8-7-9-14-23/h7-17,24H,18-19H2,1-6H3

InChI_3D 1S/C28H34O3/c1-20(11-10-12-21(2)17-26(29)31-6)15-16-25-22(3)27(30)24(19-28(25,4)5)18-23-13-8-7-9-14-23/h7-17,24H,18-19H2,1-6H3/b12-10+,16-15+,20-11+,21-17+/t24-/m0/s1

AuxInfo 1/0/N:23,24,22,25,26,27,1,2,3,12,14,13,4,5,11,10,15,28,19,16,17,7,6,20,8,18,9,21,30,29,31/E:(4,5)(8,9)(13,14)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18s27;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;s27;s28;s28;/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;8.6041,8.3473,0;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;8.1352,8.1738,0;9.073,8.5209,0;8.7776,7.8784,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates CHEMBL102460_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102460_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102460_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102460_s0.sdf

Formula	C₂₈H₃₄O₃
MW	418.57
InChIKey	WJHAGGKJQWLGQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.2
logP	6.3388
PSA	43.37
MR	129.096
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.15718
PM7_Total_Energy_ev	-4783.34991
PM7_Electronic_Energy_ev	-40772.08233
PM7_Dipole_Debye	3.61515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	485.68
PM7_COSMO_Volue_cubic_ang	559.34
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	3.20152262735971
OPENEYE_Name	methyl (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-tetraenoate
SMILES	c1ccc(cc1)CC2C(=O)C(=C(C(C2)(C)C)C=CC(=CC=CC(=CC(=O)OC)C)C)C
Canonical_SMILES	COC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)Cc1ccccc1)C)C
InChI	1/C28H34O3/c1-20(11-10-12-21(2)17-26(29)31-6)15-16-25-22(3)27(30)24(19-28(25,4)5)18-23-13-8-7-9-14-23/h7-17,24H,18-19H2,1-6H3
InChI_3D	1S/C28H34O3/c1-20(11-10-12-21(2)17-26(29)31-6)15-16-25-22(3)27(30)24(19-28(25,4)5)18-23-13-8-7-9-14-23/h7-17,24H,18-19H2,1-6H3/b12-10+,16-15+,20-11+,21-17+/t24-/m0/s1
AuxInfo	1/0/N:23,24,22,25,26,27,1,2,3,12,14,13,4,5,11,10,15,28,19,16,17,7,6,20,8,18,9,21,30,29,31/E:(4,5)(8,9)(13,14)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18s27;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;s27;s28;s28;/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;8.6041,8.3473,0;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;8.1352,8.1738,0;9.073,8.5209,0;8.7776,7.8784,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	CHEMBL102460_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102460_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102460_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102460_s0.sdf