CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109122 (9777)

Formula C₂₉H₃₆O₈

MW 512.6

InChIKey MSHUDFBCZUALIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 15

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 5.33

logP 5.449

PSA 97.36

MR 141.429

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.49634

PM7_Total_Energy_ev -6410.38151

PM7_Electronic_Energy_ev -62770.2869

PM7_Dipole_Debye 1.17276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 518.31

PM7_COSMO_Volue_cubic_ang 641.7

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 2.710343465483462

OPENEYE_Name methyl 2-ethoxy-5-[1-(4-ethoxy-3-methoxycarbonyl-5-methyl-phenyl)-6-methoxy-6-oxo-hex-1-enyl]-3-methyl-benzoate

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

Canonical_SMILES CCOc1c(C)cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c1cc(C)c(c(c1)C(=O)OC)OCC

InChI 1/C29H36O8/c1-8-36-26-18(3)14-20(16-23(26)28(31)34-6)22(12-10-11-13-25(30)33-5)21-15-19(4)27(37-9-2)24(17-21)29(32)35-7/h12,14-17H,8-11,13H2,1-7H3

InChI_3D 1S/C29H36O8/c1-8-36-26-18(3)14-20(16-23(26)28(31)34-6)22(12-10-11-13-25(30)33-5)21-15-19(4)27(37-9-2)24(17-21)29(32)35-7/h12,14-17H,8-11,13H2,1-7H3

AuxInfo 1/0/N:20,21,18,19,24,22,23,28,29,25,27,13,26,3,4,1,2,9,10,5,6,14,7,8,17,11,12,15,16,32,30,31,37,35,36,33,34/E:(1,2)(3,4)(6,7)(8,9)(14,15)(16,17)(18,19)(20,21)(23,24)(26,27)(28,29)(31,32)(34,35)(36,37)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d3;d4;d7s9;d8s10;;s5s6d13;s7;s8;;s9;s10;;;;;;s13;s17;s25s26;s20;s21;d15;d16;d17;s11s28;s12s29;s15s22;s16s23;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;/rC:-.8675,.4975,0;-2.3801,-1.3725,0;.8675,.4975,0;-1.5126,-2.875,0;;-1.5155,-1.875,0;-.8675,1.5027,0;-3.2507,-1.8751,0;.8675,1.5027,0;-2.3832,-3.3776,0;0,2.0104,0;-3.2566,-2.8802,0;.866,-1.5,0;0,-1,0;-1.735,2.0001,0;-4.1152,-1.3725,0;4.3301,.5,0;2.3856,2.3732,0;-2.3802,-4.3776,0;1.7321,4.0104,0;-4.7721,-5.7552,0;-3.467,1.995,0;-5.8473,-1.3674,0;5.1962,2,0;1.7321,-1,0;3.4641,0,0;2.5981,-.5,0;.866,3.5104,0;-4.7721,-4.7552,0;-1.7379,3.0001,0;-4.1123,-.3725,0;5.1962,0,0;0,3.0104,0;-4.7721,-3.7552,0;-2.5995,1.4976,0;-4.9827,-1.87,0;4.3301,1.5,0;-1.3001,.2469,0;-2.3794,-.8725,0;1.3001,.2469,0;-1.0793,-3.1244,0;.866,-2,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.8802,-4.3791,0;-1.8802,-4.3761,0;-2.3787,-4.8776,0;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;-4.2721,-5.7552,0;-5.2721,-5.7552,0;-4.7721,-6.2552,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;-5.596,-.9351,0;-6.0985,-1.7997,0;-6.2795,-1.1161,0;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;2.3481,-.067,0;2.8481,-.933,0;.616,3.9434,0;1.116,3.0774,0;-5.2721,-4.7552,0;-4.2721,-4.7552,0;

Duplicates CHEMBL109122

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109122.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109122.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109122.sdf

Formula	C₂₉H₃₆O₈
MW	512.6
InChIKey	MSHUDFBCZUALIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	15
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	5.33
logP	5.449
PSA	97.36
MR	141.429
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.49634
PM7_Total_Energy_ev	-6410.38151
PM7_Electronic_Energy_ev	-62770.2869
PM7_Dipole_Debye	1.17276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	518.31
PM7_COSMO_Volue_cubic_ang	641.7
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	2.710343465483462
OPENEYE_Name	methyl 2-ethoxy-5-[1-(4-ethoxy-3-methoxycarbonyl-5-methyl-phenyl)-6-methoxy-6-oxo-hex-1-enyl]-3-methyl-benzoate
SMILES	c1c(cc(c(c1C(=O)OC)OCC)C)C(=CCCCC(=O)OC)c2cc(c(c(c2)C)OCC)C(=O)OC
Canonical_SMILES	CCOc1c(C)cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c1cc(C)c(c(c1)C(=O)OC)OCC
InChI	1/C29H36O8/c1-8-36-26-18(3)14-20(16-23(26)28(31)34-6)22(12-10-11-13-25(30)33-5)21-15-19(4)27(37-9-2)24(17-21)29(32)35-7/h12,14-17H,8-11,13H2,1-7H3
InChI_3D	1S/C29H36O8/c1-8-36-26-18(3)14-20(16-23(26)28(31)34-6)22(12-10-11-13-25(30)33-5)21-15-19(4)27(37-9-2)24(17-21)29(32)35-7/h12,14-17H,8-11,13H2,1-7H3
AuxInfo	1/0/N:20,21,18,19,24,22,23,28,29,25,27,13,26,3,4,1,2,9,10,5,6,14,7,8,17,11,12,15,16,32,30,31,37,35,36,33,34/E:(1,2)(3,4)(6,7)(8,9)(14,15)(16,17)(18,19)(20,21)(23,24)(26,27)(28,29)(31,32)(34,35)(36,37)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d3;d4;d7s9;d8s10;;s5s6d13;s7;s8;;s9;s10;;;;;;s13;s17;s25s26;s20;s21;d15;d16;d17;s11s28;s12s29;s15s22;s16s23;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;/rC:-.8675,.4975,0;-2.3801,-1.3725,0;.8675,.4975,0;-1.5126,-2.875,0;;-1.5155,-1.875,0;-.8675,1.5027,0;-3.2507,-1.8751,0;.8675,1.5027,0;-2.3832,-3.3776,0;0,2.0104,0;-3.2566,-2.8802,0;.866,-1.5,0;0,-1,0;-1.735,2.0001,0;-4.1152,-1.3725,0;4.3301,.5,0;2.3856,2.3732,0;-2.3802,-4.3776,0;1.7321,4.0104,0;-4.7721,-5.7552,0;-3.467,1.995,0;-5.8473,-1.3674,0;5.1962,2,0;1.7321,-1,0;3.4641,0,0;2.5981,-.5,0;.866,3.5104,0;-4.7721,-4.7552,0;-1.7379,3.0001,0;-4.1123,-.3725,0;5.1962,0,0;0,3.0104,0;-4.7721,-3.7552,0;-2.5995,1.4976,0;-4.9827,-1.87,0;4.3301,1.5,0;-1.3001,.2469,0;-2.3794,-.8725,0;1.3001,.2469,0;-1.0793,-3.1244,0;.866,-2,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.8802,-4.3791,0;-1.8802,-4.3761,0;-2.3787,-4.8776,0;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;-4.2721,-5.7552,0;-5.2721,-5.7552,0;-4.7721,-6.2552,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;-5.596,-.9351,0;-6.0985,-1.7997,0;-6.2795,-1.1161,0;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;2.3481,-.067,0;2.8481,-.933,0;.616,3.9434,0;1.116,3.0774,0;-5.2721,-4.7552,0;-4.2721,-4.7552,0;
Duplicates	CHEMBL109122
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109122.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109122.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109122.sdf