CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109056 (9704)

Formula C₃₁H₄₀O₈

MW 540.65

InChIKey XNOMUVHNQWNESS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 17

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 6.32

logP 6.2292

PSA 97.36

MR 151.043

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.8973

PM7_Total_Energy_ev -6710.29803

PM7_Electronic_Energy_ev -68015.08135

PM7_Dipole_Debye 1.18882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 557.74

PM7_COSMO_Volue_cubic_ang 688.87

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.7035244464944648

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

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

Canonical_SMILES CCCOc1c(C)cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c1cc(C)c(c(c1)C(=O)OC)OCCC

InChI 1/C31H40O8/c1-8-14-38-28-20(3)16-22(18-25(28)30(33)36-6)24(12-10-11-13-27(32)35-5)23-17-21(4)29(39-15-9-2)26(19-23)31(34)37-7/h12,16-19H,8-11,13-15H2,1-7H3

InChI_3D 1S/C31H40O8/c1-8-14-38-28-20(3)16-22(18-25(28)30(33)36-6)24(12-10-11-13-27(32)35-5)23-17-21(4)29(39-15-9-2)26(19-23)31(34)37-7/h12,16-19H,8-11,13-15H2,1-7H3

AuxInfo 1/0/N:20,21,18,19,24,22,23,27,28,25,29,13,26,30,31,3,4,1,2,9,10,5,6,14,7,8,17,11,12,15,16,34,32,33,39,37,38,35,36/E:(1,2)(3,4)(6,7)(8,9)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)(28,29)(30,31)(33,34)(36,37)(38,39)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d3;d4;d7s9;d8s10;;s5s6d13;s7;s8;;s9;s10;;;;;;s13;s17;s20;s21;s25s26;s27;s28;d15;d16;d17;s11s30;s12s31;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;s30;s30;s31;s31;/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;1.2321,4.8764,0;-4.7721,-6.7552,0;-3.467,1.995,0;-5.8473,-1.3674,0;5.1962,2,0;1.7321,-1,0;3.4641,0,0;1.7321,4.0104,0;-4.7721,-5.7552,0;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;1.6651,5.1264,0;.799,4.6264,0;.9821,5.3094,0;-4.2721,-6.7552,0;-5.2721,-6.7552,0;-4.7721,-7.2552,0;-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;1.9821,3.5774,0;2.1651,4.2604,0;-5.2721,-5.7552,0;-4.2721,-5.7552,0;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 CHEMBL109056

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109056.sdf

Formula	C₃₁H₄₀O₈
MW	540.65
InChIKey	XNOMUVHNQWNESS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	17
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	6.32
logP	6.2292
PSA	97.36
MR	151.043
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.8973
PM7_Total_Energy_ev	-6710.29803
PM7_Electronic_Energy_ev	-68015.08135
PM7_Dipole_Debye	1.18882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	557.74
PM7_COSMO_Volue_cubic_ang	688.87
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.7035244464944648
OPENEYE_Name	methyl 5-[6-methoxy-1-(3-methoxycarbonyl-5-methyl-4-propoxy-phenyl)-6-oxo-hex-1-enyl]-3-methyl-2-propoxy-benzoate
SMILES	c1c(cc(c(c1C(=O)OC)OCCC)C)C(=CCCCC(=O)OC)c2cc(c(c(c2)C)OCCC)C(=O)OC
Canonical_SMILES	CCCOc1c(C)cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c1cc(C)c(c(c1)C(=O)OC)OCCC
InChI	1/C31H40O8/c1-8-14-38-28-20(3)16-22(18-25(28)30(33)36-6)24(12-10-11-13-27(32)35-5)23-17-21(4)29(39-15-9-2)26(19-23)31(34)37-7/h12,16-19H,8-11,13-15H2,1-7H3
InChI_3D	1S/C31H40O8/c1-8-14-38-28-20(3)16-22(18-25(28)30(33)36-6)24(12-10-11-13-27(32)35-5)23-17-21(4)29(39-15-9-2)26(19-23)31(34)37-7/h12,16-19H,8-11,13-15H2,1-7H3
AuxInfo	1/0/N:20,21,18,19,24,22,23,27,28,25,29,13,26,30,31,3,4,1,2,9,10,5,6,14,7,8,17,11,12,15,16,34,32,33,39,37,38,35,36/E:(1,2)(3,4)(6,7)(8,9)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)(28,29)(30,31)(33,34)(36,37)(38,39)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d3;d4;d7s9;d8s10;;s5s6d13;s7;s8;;s9;s10;;;;;;s13;s17;s20;s21;s25s26;s27;s28;d15;d16;d17;s11s30;s12s31;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;s30;s30;s31;s31;/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;1.2321,4.8764,0;-4.7721,-6.7552,0;-3.467,1.995,0;-5.8473,-1.3674,0;5.1962,2,0;1.7321,-1,0;3.4641,0,0;1.7321,4.0104,0;-4.7721,-5.7552,0;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;1.6651,5.1264,0;.799,4.6264,0;.9821,5.3094,0;-4.2721,-6.7552,0;-5.2721,-6.7552,0;-4.7721,-7.2552,0;-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;1.9821,3.5774,0;2.1651,4.2604,0;-5.2721,-5.7552,0;-4.2721,-5.7552,0;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	CHEMBL109056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109056.sdf