CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109138_t0 (9797)

Formula C₂₁H₁₉Cl₂NO₆

MW 452.29

InChIKey MEQPNBSMBOCPJO-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.56

PSA 109.77

MR 110.851

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.37452

PM7_Total_Energy_ev -5327.98713

PM7_Electronic_Energy_ev -44172.53063

PM7_Dipole_Debye 4.4437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 399.4

PM7_COSMO_Volue_cubic_ang 516.35

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -5.389

PM7_Electronigativity_ev 5.389

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 3.43928481762198

OPENEYE_Name (3~{S})-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-(2-phenylethylcarbamoyl)pentanoic acid

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

Canonical_SMILES OC(=O)C[C@H](C(=O)NCCc1ccccc1)C(=O)COC(=O)c1c(Cl)cccc1Cl

InChI 1/C21H19Cl2NO6/c22-15-7-4-8-16(23)19(15)21(29)30-12-17(25)14(11-18(26)27)20(28)24-10-9-13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,24,28)(H,26,27)/f/h24,26H

InChI_3D 1S/C21H19Cl2NO6/c22-15-7-4-8-16(23)19(15)21(29)30-12-17(25)14(11-18(26)27)20(28)24-10-9-13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,24,28)(H,26,27)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,20,19,18,10,21,11,12,14,16,9,15,13,29,30,22,24,26,27,25,23,28/E:(2,3)(5,6)(7,8)(15,16)(22,23)(26,27)/F:1,2,3,4,5,6,7,8,17,20,19,18,10,21,11,12,14,16,9,15,13,29,30,22,24,27,26,25,23,28/E:(2,3)(5,6)(7,8)(15,16)(22,23)/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;s10;s14;s16;s17;s14s15s19;s15s20;d13;d14;d15;d16;s16;s13s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4641,11.0207,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,11.5157,0;3.467,10.0155,0;1.732,10.0104,0;0,2.0104,0;1.7291,11.0156,0;2.601,9.5053,0;.866,9.5104,0;-.866,7.5104,0;-.866,5.5104,0;-2.866,6.5104,0;0,3.0104,0;0,8.0104,0;-1.866,6.5104,0;0,4.0104,0;-.866,6.5104,0;0,5.0104,0;0,10.0104,0;-1.7321,8.0104,0;-1.7321,5.0104,0;-3.366,5.6444,0;-3.366,7.3764,0;.866,8.5104,0;.8623,11.5143,0;2.604,8.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.896,11.2726,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5936,12.0157,0;3.9015,9.7681,0;-.5,3.0104,0;.5,3.0104,0;-.25,8.4434,0;.25,7.5774,0;-1.866,6.0104,0;-1.866,7.0104,0;-.5,4.0104,0;.5,4.0104,0;-.366,6.5104,0;.433,5.2604,0;-3.866,7.3764,0;

Duplicates CHEMBL109138_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109138_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109138_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109138_t0.sdf

Formula	C₂₁H₁₉Cl₂NO₆
MW	452.29
InChIKey	MEQPNBSMBOCPJO-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.56
PSA	109.77
MR	110.851
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.37452
PM7_Total_Energy_ev	-5327.98713
PM7_Electronic_Energy_ev	-44172.53063
PM7_Dipole_Debye	4.4437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	399.4
PM7_COSMO_Volue_cubic_ang	516.35
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-5.389
PM7_Electronigativity_ev	5.389
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	3.43928481762198
OPENEYE_Name	(3~{S})-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-(2-phenylethylcarbamoyl)pentanoic acid
SMILES	c1ccc(cc1)CCNC(=O)C(C(=O)COC(=O)c2c(cccc2Cl)Cl)CC(=O)O
Canonical_SMILES	OC(=O)C[C@H](C(=O)NCCc1ccccc1)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChI	1/C21H19Cl2NO6/c22-15-7-4-8-16(23)19(15)21(29)30-12-17(25)14(11-18(26)27)20(28)24-10-9-13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,24,28)(H,26,27)/f/h24,26H
InChI_3D	1S/C21H19Cl2NO6/c22-15-7-4-8-16(23)19(15)21(29)30-12-17(25)14(11-18(26)27)20(28)24-10-9-13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,24,28)(H,26,27)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,20,19,18,10,21,11,12,14,16,9,15,13,29,30,22,24,26,27,25,23,28/E:(2,3)(5,6)(7,8)(15,16)(22,23)(26,27)/F:1,2,3,4,5,6,7,8,17,20,19,18,10,21,11,12,14,16,9,15,13,29,30,22,24,27,26,25,23,28/E:(2,3)(5,6)(7,8)(15,16)(22,23)/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;s10;s14;s16;s17;s14s15s19;s15s20;d13;d14;d15;d16;s16;s13s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4641,11.0207,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,11.5157,0;3.467,10.0155,0;1.732,10.0104,0;0,2.0104,0;1.7291,11.0156,0;2.601,9.5053,0;.866,9.5104,0;-.866,7.5104,0;-.866,5.5104,0;-2.866,6.5104,0;0,3.0104,0;0,8.0104,0;-1.866,6.5104,0;0,4.0104,0;-.866,6.5104,0;0,5.0104,0;0,10.0104,0;-1.7321,8.0104,0;-1.7321,5.0104,0;-3.366,5.6444,0;-3.366,7.3764,0;.866,8.5104,0;.8623,11.5143,0;2.604,8.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.896,11.2726,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5936,12.0157,0;3.9015,9.7681,0;-.5,3.0104,0;.5,3.0104,0;-.25,8.4434,0;.25,7.5774,0;-1.866,6.0104,0;-1.866,7.0104,0;-.5,4.0104,0;.5,4.0104,0;-.366,6.5104,0;.433,5.2604,0;-3.866,7.3764,0;
Duplicates	CHEMBL109138_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109138_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109138_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109138_t0.sdf