CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110790 (11677)

Formula C₂₉H₃₄O₈

MW 510.58

InChIKey XUTCZISDMBQSAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 17

Unbranched_Chain 5

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 5.02

logP 5.6844

PSA 101.27

MR 141.158

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.34992

PM7_Total_Energy_ev -6383.55747

PM7_Electronic_Energy_ev -50885.33447

PM7_Dipole_Debye 3.20188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 573.61

PM7_COSMO_Volue_cubic_ang 613.26

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 2.712914436533268

OPENEYE_Name ethyl 5-[4-[7-(5-ethoxy-5-oxo-pentoxy)-4-oxo-chromen-3-yl]phenoxy]pentanoate

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCC(=O)OCC)OCCCCC(=O)OCC

Canonical_SMILES CCOC(=O)CCCCOc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCCCCC(=O)OCC

InChI 1/C29H34O8/c1-3-33-27(30)9-5-7-17-35-22-13-11-21(12-14-22)25-20-37-26-19-23(15-16-24(26)29(25)32)36-18-8-6-10-28(31)34-4-2/h11-16,19-20H,3-10,17-18H2,1-2H3

InChI_3D 1S/C29H34O8/c1-3-33-27(30)9-5-7-17-35-22-13-11-21(12-14-22)25-20-37-26-19-23(15-16-24(26)29(25)32)36-18-8-6-10-28(31)34-4-2/h11-16,19-20H,3-10,17-18H2,1-2H3

AuxInfo 1/0/N:18,19,26,27,22,23,24,25,20,21,1,2,4,5,6,3,28,29,7,13,8,11,12,9,14,10,16,17,15,31,32,30,36,37,34,35,33/E:(11,12)(13,14)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;;;s16;s17;s20;s21;s22;s23;s18;s19;s24;s25;d15;d16;d17;s10s13;s11s28;s12s29;s16s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;11.2806,.4703,0;-.8825,6.5031,0;13.88,.9634,0;-.024,9.0057,0;10.4133,-.0273,0;-.8795,5.5031,0;9.5459,-.525,0;-.8765,4.5031,0;8.6786,-1.0227,0;-.8735,3.5031,0;13.0127,.4657,0;-.021,8.0057,0;7.8112,-1.5204,0;-.8705,2.5031,0;2.5999,-1.5032,0;11.2833,1.4703,0;-1.75,7.0005,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;12.1453,-.032,0;-.018,7.0057,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;14.1289,.5297,0;13.6312,1.3971,0;14.3137,1.2122,0;.476,9.0072,0;-.524,9.0042,0;-.0255,9.5057,0;10.6621,-.461,0;10.1644,.4063,0;-1.3795,5.5016,0;-.3795,5.5046,0;9.7948,-.9587,0;9.2971,-.0914,0;-1.3765,4.5016,0;-.3765,4.5046,0;8.9274,-1.4564,0;8.4297,-.589,0;-1.3735,3.5016,0;-.3735,3.5046,0;12.7638,.8994,0;13.2615,.032,0;-.521,8.0042,0;.479,8.0072,0;8.06,-1.9541,0;7.5624,-1.0867,0;-1.3705,2.5016,0;-.3705,2.5046,0;

Duplicates CHEMBL110790

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110790.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110790.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110790.sdf

Formula	C₂₉H₃₄O₈
MW	510.58
InChIKey	XUTCZISDMBQSAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	17
Unbranched_Chain	5
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	5.02
logP	5.6844
PSA	101.27
MR	141.158
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.34992
PM7_Total_Energy_ev	-6383.55747
PM7_Electronic_Energy_ev	-50885.33447
PM7_Dipole_Debye	3.20188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	573.61
PM7_COSMO_Volue_cubic_ang	613.26
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	2.712914436533268
OPENEYE_Name	ethyl 5-[4-[7-(5-ethoxy-5-oxo-pentoxy)-4-oxo-chromen-3-yl]phenoxy]pentanoate
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCC(=O)OCC)OCCCCC(=O)OCC
Canonical_SMILES	CCOC(=O)CCCCOc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCCCCC(=O)OCC
InChI	1/C29H34O8/c1-3-33-27(30)9-5-7-17-35-22-13-11-21(12-14-22)25-20-37-26-19-23(15-16-24(26)29(25)32)36-18-8-6-10-28(31)34-4-2/h11-16,19-20H,3-10,17-18H2,1-2H3
InChI_3D	1S/C29H34O8/c1-3-33-27(30)9-5-7-17-35-22-13-11-21(12-14-22)25-20-37-26-19-23(15-16-24(26)29(25)32)36-18-8-6-10-28(31)34-4-2/h11-16,19-20H,3-10,17-18H2,1-2H3
AuxInfo	1/0/N:18,19,26,27,22,23,24,25,20,21,1,2,4,5,6,3,28,29,7,13,8,11,12,9,14,10,16,17,15,31,32,30,36,37,34,35,33/E:(11,12)(13,14)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;;;s16;s17;s20;s21;s22;s23;s18;s19;s24;s25;d15;d16;d17;s10s13;s11s28;s12s29;s16s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;11.2806,.4703,0;-.8825,6.5031,0;13.88,.9634,0;-.024,9.0057,0;10.4133,-.0273,0;-.8795,5.5031,0;9.5459,-.525,0;-.8765,4.5031,0;8.6786,-1.0227,0;-.8735,3.5031,0;13.0127,.4657,0;-.021,8.0057,0;7.8112,-1.5204,0;-.8705,2.5031,0;2.5999,-1.5032,0;11.2833,1.4703,0;-1.75,7.0005,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;12.1453,-.032,0;-.018,7.0057,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;14.1289,.5297,0;13.6312,1.3971,0;14.3137,1.2122,0;.476,9.0072,0;-.524,9.0042,0;-.0255,9.5057,0;10.6621,-.461,0;10.1644,.4063,0;-1.3795,5.5016,0;-.3795,5.5046,0;9.7948,-.9587,0;9.2971,-.0914,0;-1.3765,4.5016,0;-.3765,4.5046,0;8.9274,-1.4564,0;8.4297,-.589,0;-1.3735,3.5016,0;-.3735,3.5046,0;12.7638,.8994,0;13.2615,.032,0;-.521,8.0042,0;.479,8.0072,0;8.06,-1.9541,0;7.5624,-1.0867,0;-1.3705,2.5016,0;-.3705,2.5046,0;
Duplicates	CHEMBL110790
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110790.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110790.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110790.sdf