CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106652 (7036)

Formula C₃₅H₄₈O₈

MW 596.76

InChIKey KHWXQIIVXIJOCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 92

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.11

logP 7.7896

PSA 97.36

MR 170.271

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.12477

PM7_Total_Energy_ev -7310.23942

PM7_Electronic_Energy_ev -80421.41675

PM7_Dipole_Debye 3.17417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 622.49

PM7_COSMO_Volue_cubic_ang 785.42

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.740993313350242

OPENEYE_Name propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonyl-phenyl)-6-oxo-hex-1-enyl]-3-methyl-2-propoxy-benzoate

SMILES c1c(cc(c(c1C(=O)OCCC)OCCC)C)C(=CCCCC(=O)OC)c2cc(c(c(c2)C)OCCC)C(=O)OCCC

Canonical_SMILES CCCOC(=O)c1cc(cc(c1OCCC)C)C(=CCCCC(=O)OC)c1cc(C)c(c(c1)C(=O)OCCC)OCCC

InChI 1/C35H48O8/c1-8-16-40-32-24(5)20-26(22-29(32)34(37)42-18-10-3)28(14-12-13-15-31(36)39-7)27-21-25(6)33(41-17-9-2)30(23-27)35(38)43-19-11-4/h14,20-23H,8-13,15-19H2,1-7H3

InChI_3D 1S/C35H48O8/c1-8-16-40-32-24(5)20-26(22-29(32)34(37)42-18-10-3)28(14-12-13-15-31(36)39-7)27-21-25(6)33(41-17-9-2)30(23-27)35(38)43-19-11-4/h14,20-23H,8-13,15-19H2,1-7H3

AuxInfo 1/0/N:20,21,22,23,18,19,24,27,28,29,30,25,31,13,26,32,33,34,35,3,4,1,2,9,10,5,6,14,7,8,17,11,12,15,16,38,36,37,43,39,40,41,42/E:(1,2)(3,4)(5,6)(8,9)(10,11)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(29,30)(32,33)(34,35)(37,38)(40,41)(42,43)/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d3;d4;d7s9;d8s10;;s5s6d13;s7;s8;;s9;s10;;;;;;s13;s17;s20;s21;s22;s23;s25s26;s27;s28;s29;s30;d15;d16;d17;s11s32;s12s33;s15s34;s16s35;s17s24;s1;s2;s3;s4;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;/rC:-.8675,.4975,0;-1.7306,-.9975,0;.8675,.4975,0;-.8631,-2.5,0;;-.866,-1.5,0;-.8675,1.5027,0;-2.6012,-1.5001,0;.8675,1.5027,0;-1.7337,-3.0026,0;0,2.0104,0;-2.6071,-2.5052,0;.866,-1.5,0;0,-1,0;-1.735,2.0001,0;-3.4657,-.9975,0;4.3301,.5,0;2.3856,2.3732,0;-1.7307,-4.0026,0;1.2321,4.8764,0;-4.1226,-6.3802,0;-5.202,2.9899,0;-6.9268,.0127,0;5.1962,2,0;1.7321,-1,0;3.4641,0,0;1.7321,4.0104,0;-4.1226,-5.3802,0;-4.3345,2.4925,0;-6.0623,-.4899,0;2.5981,-.5,0;.866,3.5104,0;-4.1226,-4.3802,0;-3.467,1.995,0;-5.1977,-.9924,0;-1.7379,3.0001,0;-3.4627,.0025,0;5.1962,0,0;0,3.0104,0;-4.1226,-3.3802,0;-2.5995,1.4976,0;-4.3332,-1.495,0;4.3301,1.5,0;-1.3001,.2469,0;-1.7299,-.4975,0;1.3001,.2469,0;-.4297,-2.7494,0;.866,-2,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.2307,-4.0041,0;-1.2307,-4.0011,0;-1.7292,-4.5026,0;1.6651,5.1264,0;.799,4.6264,0;.9821,5.3094,0;-3.6226,-6.3802,0;-4.6226,-6.3802,0;-4.1226,-6.8802,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-5.6358,3.2386,0;-6.6756,.445,0;-7.1781,-.4196,0;-7.3591,.264,0;4.9462,2.433,0;5.4462,1.567,0;5.6292,2.25,0;1.4821,-.567,0;1.9821,-1.433,0;3.7141,-.433,0;3.2141,.433,0;1.9821,3.5774,0;2.1651,4.2604,0;-4.6226,-5.3802,0;-3.6226,-5.3802,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-6.3136,-.9221,0;-5.811,-.0576,0;2.3481,-.067,0;2.8481,-.933,0;.616,3.9434,0;1.116,3.0774,0;-4.6226,-4.3802,0;-3.6226,-4.3802,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-4.9465,-.5601,0;-5.449,-1.4247,0;

Duplicates CHEMBL106652

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106652.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106652.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106652.sdf

Formula	C₃₅H₄₈O₈
MW	596.76
InChIKey	KHWXQIIVXIJOCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	92
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.11
logP	7.7896
PSA	97.36
MR	170.271
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.12477
PM7_Total_Energy_ev	-7310.23942
PM7_Electronic_Energy_ev	-80421.41675
PM7_Dipole_Debye	3.17417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	622.49
PM7_COSMO_Volue_cubic_ang	785.42
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.740993313350242
OPENEYE_Name	propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonyl-phenyl)-6-oxo-hex-1-enyl]-3-methyl-2-propoxy-benzoate
SMILES	c1c(cc(c(c1C(=O)OCCC)OCCC)C)C(=CCCCC(=O)OC)c2cc(c(c(c2)C)OCCC)C(=O)OCCC
Canonical_SMILES	CCCOC(=O)c1cc(cc(c1OCCC)C)C(=CCCCC(=O)OC)c1cc(C)c(c(c1)C(=O)OCCC)OCCC
InChI	1/C35H48O8/c1-8-16-40-32-24(5)20-26(22-29(32)34(37)42-18-10-3)28(14-12-13-15-31(36)39-7)27-21-25(6)33(41-17-9-2)30(23-27)35(38)43-19-11-4/h14,20-23H,8-13,15-19H2,1-7H3
InChI_3D	1S/C35H48O8/c1-8-16-40-32-24(5)20-26(22-29(32)34(37)42-18-10-3)28(14-12-13-15-31(36)39-7)27-21-25(6)33(41-17-9-2)30(23-27)35(38)43-19-11-4/h14,20-23H,8-13,15-19H2,1-7H3
AuxInfo	1/0/N:20,21,22,23,18,19,24,27,28,29,30,25,31,13,26,32,33,34,35,3,4,1,2,9,10,5,6,14,7,8,17,11,12,15,16,38,36,37,43,39,40,41,42/E:(1,2)(3,4)(5,6)(8,9)(10,11)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(29,30)(32,33)(34,35)(37,38)(40,41)(42,43)/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d3;d4;d7s9;d8s10;;s5s6d13;s7;s8;;s9;s10;;;;;;s13;s17;s20;s21;s22;s23;s25s26;s27;s28;s29;s30;d15;d16;d17;s11s32;s12s33;s15s34;s16s35;s17s24;s1;s2;s3;s4;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;/rC:-.8675,.4975,0;-1.7306,-.9975,0;.8675,.4975,0;-.8631,-2.5,0;;-.866,-1.5,0;-.8675,1.5027,0;-2.6012,-1.5001,0;.8675,1.5027,0;-1.7337,-3.0026,0;0,2.0104,0;-2.6071,-2.5052,0;.866,-1.5,0;0,-1,0;-1.735,2.0001,0;-3.4657,-.9975,0;4.3301,.5,0;2.3856,2.3732,0;-1.7307,-4.0026,0;1.2321,4.8764,0;-4.1226,-6.3802,0;-5.202,2.9899,0;-6.9268,.0127,0;5.1962,2,0;1.7321,-1,0;3.4641,0,0;1.7321,4.0104,0;-4.1226,-5.3802,0;-4.3345,2.4925,0;-6.0623,-.4899,0;2.5981,-.5,0;.866,3.5104,0;-4.1226,-4.3802,0;-3.467,1.995,0;-5.1977,-.9924,0;-1.7379,3.0001,0;-3.4627,.0025,0;5.1962,0,0;0,3.0104,0;-4.1226,-3.3802,0;-2.5995,1.4976,0;-4.3332,-1.495,0;4.3301,1.5,0;-1.3001,.2469,0;-1.7299,-.4975,0;1.3001,.2469,0;-.4297,-2.7494,0;.866,-2,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.2307,-4.0041,0;-1.2307,-4.0011,0;-1.7292,-4.5026,0;1.6651,5.1264,0;.799,4.6264,0;.9821,5.3094,0;-3.6226,-6.3802,0;-4.6226,-6.3802,0;-4.1226,-6.8802,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-5.6358,3.2386,0;-6.6756,.445,0;-7.1781,-.4196,0;-7.3591,.264,0;4.9462,2.433,0;5.4462,1.567,0;5.6292,2.25,0;1.4821,-.567,0;1.9821,-1.433,0;3.7141,-.433,0;3.2141,.433,0;1.9821,3.5774,0;2.1651,4.2604,0;-4.6226,-5.3802,0;-3.6226,-5.3802,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-6.3136,-.9221,0;-5.811,-.0576,0;2.3481,-.067,0;2.8481,-.933,0;.616,3.9434,0;1.116,3.0774,0;-4.6226,-4.3802,0;-3.6226,-4.3802,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-4.9465,-.5601,0;-5.449,-1.4247,0;
Duplicates	CHEMBL106652
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106652.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106652.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106652.sdf