CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102349_s0 (2507)

Formula C₃₀H₃₆O₃

MW 444.61

InChIKey CJNDWOTWALASFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 9

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 6.94

logP 7.1996

PSA 43.37

MR 139.028

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.18789

PM7_Total_Energy_ev -5055.58944

PM7_Electronic_Energy_ev -43696.53881

PM7_Dipole_Debye 3.51918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 523.15

PM7_COSMO_Volue_cubic_ang 598.82

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 3.210536462373933

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

SMILES c1ccc(cc1)C=CCC2C(=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)C/C=C/c1ccccc1)C)C

InChI 1/C30H36O3/c1-22(12-10-13-23(2)20-28(31)33-6)18-19-27-24(3)29(32)26(21-30(27,4)5)17-11-16-25-14-8-7-9-15-25/h7-16,18-20,26H,17,21H2,1-6H3

InChI_3D 1S/C30H36O3/c1-22(12-10-13-23(2)20-28(31)33-6)18-19-27-24(3)29(32)26(21-30(27,4)5)17-11-16-25-14-8-7-9-15-25/h7-16,18-20,26H,17,21H2,1-6H3/b13-10+,16-11+,19-18+,22-12+,23-20+/t26-/m0/s1

AuxInfo 1/0/N:25,26,24,27,28,29,1,2,3,13,17,15,14,4,5,10,30,12,11,16,21,18,19,7,6,22,8,20,9,23,32,31,33/E:(4,5)(8,9)(14,15)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;s8;w11;;w13;s13;;w10;s12w15;s14w16;s16;;s9s21;s8s21;s7;s18;s19;s23;s23;;s17s22;d9;d20;s20s29;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1605,7.9704,0;2.1465,7.8034,0;.5185,7.2036,0;0,3.0104,0;3.2642,9.1501,0;2.9171,10.0879,0;5.1801,11.4585,0;6.1659,11.2902,0;4.5415,10.689,0;7.7902,11.8913,0;.866,3.5104,0;3.5558,10.8574,0;6.8045,12.0597,0;8.1373,10.9535,0;1.8556,6.0839,0;.866,6.2604,0;2.494,6.8602,0;.8148,8.9087,0;3.2087,11.7952,0;6.4574,12.9975,0;3.3571,7.3653,0;3.6294,5.5285,0;9.4701,9.8473,0;.866,4.5104,0;-.4667,7.3748,0;7.4987,10.184,0;9.123,10.7852,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;3.757,9.0659,0;2.4242,10.1721,0;5.0066,11.9275,0;6.3394,10.8213,0;4.715,10.2201,0;8.1096,12.2761,0;1.299,3.2604,0;2.29,5.8365,0;1.6855,5.6137,0;.3738,6.1726,0;.3456,8.7358,0;1.284,9.0815,0;.642,9.3779,0;2.7398,11.6217,0;3.6776,11.9688,0;3.0351,12.2641,0;6.9264,13.1711,0;5.9885,12.824,0;6.2839,13.4664,0;3.1046,7.7968,0;3.6097,6.9338,0;3.7886,7.6179,0;4.0099,5.8529,0;3.249,5.2041,0;3.9538,5.148,0;9.0012,9.6738,0;9.939,10.0209,0;9.6437,9.3784,0;.366,4.5104,0;1.366,4.5104,0;

Duplicates CHEMBL102349_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102349_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102349_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102349_s0.sdf

Formula	C₃₀H₃₆O₃
MW	444.61
InChIKey	CJNDWOTWALASFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	9
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	6.94
logP	7.1996
PSA	43.37
MR	139.028
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.18789
PM7_Total_Energy_ev	-5055.58944
PM7_Electronic_Energy_ev	-43696.53881
PM7_Dipole_Debye	3.51918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	523.15
PM7_COSMO_Volue_cubic_ang	598.82
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	3.210536462373933
OPENEYE_Name	methyl (2~{E},4~{E},6~{E},8~{E})-9-[(4~{S})-4-[(~{E})-cinnamyl]-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7-dimethyl-nona-2,4,6,8-tetraenoate
SMILES	c1ccc(cc1)C=CCC2C(=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)C/C=C/c1ccccc1)C)C
InChI	1/C30H36O3/c1-22(12-10-13-23(2)20-28(31)33-6)18-19-27-24(3)29(32)26(21-30(27,4)5)17-11-16-25-14-8-7-9-15-25/h7-16,18-20,26H,17,21H2,1-6H3
InChI_3D	1S/C30H36O3/c1-22(12-10-13-23(2)20-28(31)33-6)18-19-27-24(3)29(32)26(21-30(27,4)5)17-11-16-25-14-8-7-9-15-25/h7-16,18-20,26H,17,21H2,1-6H3/b13-10+,16-11+,19-18+,22-12+,23-20+/t26-/m0/s1
AuxInfo	1/0/N:25,26,24,27,28,29,1,2,3,13,17,15,14,4,5,10,30,12,11,16,21,18,19,7,6,22,8,20,9,23,32,31,33/E:(4,5)(8,9)(14,15)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;s8;w11;;w13;s13;;w10;s12w15;s14w16;s16;;s9s21;s8s21;s7;s18;s19;s23;s23;;s17s22;d9;d20;s20s29;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1605,7.9704,0;2.1465,7.8034,0;.5185,7.2036,0;0,3.0104,0;3.2642,9.1501,0;2.9171,10.0879,0;5.1801,11.4585,0;6.1659,11.2902,0;4.5415,10.689,0;7.7902,11.8913,0;.866,3.5104,0;3.5558,10.8574,0;6.8045,12.0597,0;8.1373,10.9535,0;1.8556,6.0839,0;.866,6.2604,0;2.494,6.8602,0;.8148,8.9087,0;3.2087,11.7952,0;6.4574,12.9975,0;3.3571,7.3653,0;3.6294,5.5285,0;9.4701,9.8473,0;.866,4.5104,0;-.4667,7.3748,0;7.4987,10.184,0;9.123,10.7852,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;3.757,9.0659,0;2.4242,10.1721,0;5.0066,11.9275,0;6.3394,10.8213,0;4.715,10.2201,0;8.1096,12.2761,0;1.299,3.2604,0;2.29,5.8365,0;1.6855,5.6137,0;.3738,6.1726,0;.3456,8.7358,0;1.284,9.0815,0;.642,9.3779,0;2.7398,11.6217,0;3.6776,11.9688,0;3.0351,12.2641,0;6.9264,13.1711,0;5.9885,12.824,0;6.2839,13.4664,0;3.1046,7.7968,0;3.6097,6.9338,0;3.7886,7.6179,0;4.0099,5.8529,0;3.249,5.2041,0;3.9538,5.148,0;9.0012,9.6738,0;9.939,10.0209,0;9.6437,9.3784,0;.366,4.5104,0;1.366,4.5104,0;
Duplicates	CHEMBL102349_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102349_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102349_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102349_s0.sdf