CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108781_s0 (9407)

Formula C₂₀H₁₉Cl₂NO₇

MW 456.28

InChIKey JGXOSHOVVNTQPI-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.6717

PSA 122.16

MR 108.48

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.01571

PM7_Total_Energy_ev -5500.64626

PM7_Electronic_Energy_ev -46040.09144

PM7_Dipole_Debye 4.14439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 387.46

PM7_COSMO_Volue_cubic_ang 513.71

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 8.839

PM7_Global_Hardness_ev 4.4195

PM7_Global_Softness_ev 0.2262699400384659

PM7_Chemical_Potential_ev -5.4535

PM7_Electronigativity_ev 5.4535

PM7_Back_Donation_Energy_ev -1.104875

PM7_Electrophilicity_ev 3.364708932005883

OPENEYE_Name (3~{S},4~{R})-3-(benzyloxycarbonylamino)-5-(2,6-dichlorobenzoyl)oxy-4-hydroxy-pentanoic acid

SMILES c1ccc(cc1)COC(=O)NC(CC(=O)O)C(COC(=O)c2c(cccc2Cl)Cl)O

Canonical_SMILES OC(=O)C[C@@H]([C@H](COC(=O)c1c(Cl)cccc1Cl)O)NC(=O)OCc1ccccc1

InChI 1/C20H19Cl2NO7/c21-13-7-4-8-14(22)18(13)19(27)29-11-16(24)15(9-17(25)26)23-20(28)30-10-12-5-2-1-3-6-12/h1-8,15-16,24H,9-11H2,(H,23,28)(H,25,26)/f/h23,25H

InChI_3D 1S/C20H19Cl2NO7/c21-13-7-4-8-14(22)18(13)19(27)29-11-16(24)15(9-17(25)26)23-20(28)30-10-12-5-2-1-3-6-12/h1-8,15-16,24H,9-11H2,(H,23,28)(H,25,26)/t15-,16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,16,18,10,11,12,19,20,14,9,13,15,29,30,21,26,23,25,22,24,27,28/E:(2,3)(5,6)(7,8)(13,14)(21,22)(25,26)/F:1,2,3,4,5,6,7,8,17,16,18,10,11,12,19,20,14,9,13,15,29,30,21,26,25,23,22,24,27,28/E:(2,3)(5,6)(7,8)(13,14)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;s10;s14;;s17;s18s19;s15s19;d13;d14;d15;s14;s20;s13s18;s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s21;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.0929,-1.5607,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0929,-1.5548,0;-5.5981,-.6917,0;-4.0981,.1803,0;0,2.0104,0;-3.5929,-.6888,0;-5.1032,.1832,0;-3.5981,1.0463,0;-1.5981,6.2425,0;-.866,4.5104,0;0,3.0104,0;-2.0981,5.3764,0;-3.5981,2.7783,0;-2.5981,4.5104,0;-3.0981,3.6444,0;-1.7321,4.0104,0;-2.5981,1.0463,0;-.5981,6.2425,0;-.866,5.5104,0;-2.0981,7.1085,0;-3.9641,4.1444,0;-4.0981,1.9123,0;0,4.0104,0;-2.5929,-.6873,0;-5.6058,1.0478,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.341,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8416,-1.9871,0;-6.0981,-.6946,0;-.5,3.0104,0;.5,3.0104,0;-1.6651,5.1264,0;-2.5311,5.6264,0;-3.1651,2.5283,0;-4.0311,3.0283,0;-3.0311,4.7604,0;-2.6651,3.3944,0;-1.7321,3.5104,0;-1.8481,7.5415,0;-4.3971,3.8944,0;

Duplicates CHEMBL108781_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108781_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108781_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108781_s0.sdf

Formula	C₂₀H₁₉Cl₂NO₇
MW	456.28
InChIKey	JGXOSHOVVNTQPI-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.6717
PSA	122.16
MR	108.48
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.01571
PM7_Total_Energy_ev	-5500.64626
PM7_Electronic_Energy_ev	-46040.09144
PM7_Dipole_Debye	4.14439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	387.46
PM7_COSMO_Volue_cubic_ang	513.71
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	8.839
PM7_Global_Hardness_ev	4.4195
PM7_Global_Softness_ev	0.2262699400384659
PM7_Chemical_Potential_ev	-5.4535
PM7_Electronigativity_ev	5.4535
PM7_Back_Donation_Energy_ev	-1.104875
PM7_Electrophilicity_ev	3.364708932005883
OPENEYE_Name	(3~{S},4~{R})-3-(benzyloxycarbonylamino)-5-(2,6-dichlorobenzoyl)oxy-4-hydroxy-pentanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(CC(=O)O)C(COC(=O)c2c(cccc2Cl)Cl)O
Canonical_SMILES	OC(=O)C[C@@H]([C@H](COC(=O)c1c(Cl)cccc1Cl)O)NC(=O)OCc1ccccc1
InChI	1/C20H19Cl2NO7/c21-13-7-4-8-14(22)18(13)19(27)29-11-16(24)15(9-17(25)26)23-20(28)30-10-12-5-2-1-3-6-12/h1-8,15-16,24H,9-11H2,(H,23,28)(H,25,26)/f/h23,25H
InChI_3D	1S/C20H19Cl2NO7/c21-13-7-4-8-14(22)18(13)19(27)29-11-16(24)15(9-17(25)26)23-20(28)30-10-12-5-2-1-3-6-12/h1-8,15-16,24H,9-11H2,(H,23,28)(H,25,26)/t15-,16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,16,18,10,11,12,19,20,14,9,13,15,29,30,21,26,23,25,22,24,27,28/E:(2,3)(5,6)(7,8)(13,14)(21,22)(25,26)/F:1,2,3,4,5,6,7,8,17,16,18,10,11,12,19,20,14,9,13,15,29,30,21,26,25,23,22,24,27,28/E:(2,3)(5,6)(7,8)(13,14)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;s10;s14;;s17;s18s19;s15s19;d13;d14;d15;s14;s20;s13s18;s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s21;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.0929,-1.5607,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0929,-1.5548,0;-5.5981,-.6917,0;-4.0981,.1803,0;0,2.0104,0;-3.5929,-.6888,0;-5.1032,.1832,0;-3.5981,1.0463,0;-1.5981,6.2425,0;-.866,4.5104,0;0,3.0104,0;-2.0981,5.3764,0;-3.5981,2.7783,0;-2.5981,4.5104,0;-3.0981,3.6444,0;-1.7321,4.0104,0;-2.5981,1.0463,0;-.5981,6.2425,0;-.866,5.5104,0;-2.0981,7.1085,0;-3.9641,4.1444,0;-4.0981,1.9123,0;0,4.0104,0;-2.5929,-.6873,0;-5.6058,1.0478,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.341,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8416,-1.9871,0;-6.0981,-.6946,0;-.5,3.0104,0;.5,3.0104,0;-1.6651,5.1264,0;-2.5311,5.6264,0;-3.1651,2.5283,0;-4.0311,3.0283,0;-3.0311,4.7604,0;-2.6651,3.3944,0;-1.7321,3.5104,0;-1.8481,7.5415,0;-4.3971,3.8944,0;
Duplicates	CHEMBL108781_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108781_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108781_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108781_s0.sdf