CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107650 (8172)

Formula C₂₁H₁₉Cl₂NO₇

MW 468.29

InChIKey NEBZPOJAJPBLQF-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.1259

PSA 119

MR 112.325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.2839

PM7_Total_Energy_ev -5623.15299

PM7_Electronic_Energy_ev -45180.32153

PM7_Dipole_Debye 2.00605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.894

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 445.88

PM7_COSMO_Volue_cubic_ang 521.71

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 9.894

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -5.4375

PM7_Electronigativity_ev 5.4375

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 3.317222736452373

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

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

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

InChI 1/C21H19Cl2NO7/c1-12(19(26)27)18(24-21(29)31-10-13-6-3-2-4-7-13)16(25)11-30-20(28)17-14(22)8-5-9-15(17)23/h2-9,12,18H,10-11H2,1H3,(H,24,29)(H,26,27)/f/h24,26H

InChI_3D 1S/C21H19Cl2NO7/c1-12(19(26)27)18(24-21(29)31-10-13-6-3-2-4-7-13)16(25)11-30-20(28)17-14(22)8-5-9-15(17)23/h2-9,12,18H,10-11H2,1H3,(H,24,29)(H,26,27)/t12-,18+/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,18,19,21,10,11,12,14,9,20,15,13,16,30,31,22,24,25,27,23,26,28,29/E:(3,4)(6,7)(8,9)(14,15)(22,23)(26,27)/F:17,1,2,3,4,5,6,7,8,18,19,21,10,11,12,14,9,20,15,13,16,30,31,22,24,27,25,23,26,28,29/E:(3,4)(6,7)(8,9)(14,15)(22,23)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;;s10;s14;s14;s15s17s20;s16s20;d13;d14;d15;d16;s15;s13s19;s16s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2269,12.0815,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2269,12.0756,0;-3.732,11.2125,0;-2.2321,10.3405,0;0,2.0104,0;-1.7269,11.2096,0;-3.2372,10.3376,0;-1.7321,9.4745,0;-1.2321,6.8764,0;-3.0981,5.6444,0;-.866,4.5104,0;-2.7321,4.2783,0;0,3.0104,0;-1.7321,7.7425,0;-1.7321,6.0104,0;-2.2321,5.1444,0;-.866,5.5104,0;-.7321,9.4745,0;-.2321,6.8764,0;-3.9641,5.1444,0;-1.7321,4.0104,0;-3.0981,6.6444,0;-2.2321,8.6085,0;0,4.0104,0;-.7269,11.2081,0;-3.7397,9.473,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.475,12.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9756,12.5079,0;-4.232,11.2154,0;-3.1651,4.5283,0;-2.299,4.0283,0;-2.9821,3.8453,0;-.5,3.0104,0;.5,3.0104,0;-1.299,7.9925,0;-2.1651,7.4925,0;-2.1651,6.2604,0;-1.799,4.8944,0;-.433,5.7604,0;-3.5311,6.8944,0;

Duplicates CHEMBL107650;CHEMBL109041

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107650.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107650.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107650.sdf

Formula	C₂₁H₁₉Cl₂NO₇
MW	468.29
InChIKey	NEBZPOJAJPBLQF-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.1259
PSA	119
MR	112.325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.2839
PM7_Total_Energy_ev	-5623.15299
PM7_Electronic_Energy_ev	-45180.32153
PM7_Dipole_Debye	2.00605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.894
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	445.88
PM7_COSMO_Volue_cubic_ang	521.71
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	9.894
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-5.4375
PM7_Electronigativity_ev	5.4375
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	3.317222736452373
OPENEYE_Name	(2~{R},3~{S})-3-(benzyloxycarbonylamino)-5-(2,6-dichlorobenzoyl)oxy-2-methyl-4-oxo-pentanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)COC(=O)c2c(cccc2Cl)Cl)C(C(=O)O)C
Canonical_SMILES	O=C(N[C@@H]([C@H](C(=O)O)C)C(=O)COC(=O)c1c(Cl)cccc1Cl)OCc1ccccc1
InChI	1/C21H19Cl2NO7/c1-12(19(26)27)18(24-21(29)31-10-13-6-3-2-4-7-13)16(25)11-30-20(28)17-14(22)8-5-9-15(17)23/h2-9,12,18H,10-11H2,1H3,(H,24,29)(H,26,27)/f/h24,26H
InChI_3D	1S/C21H19Cl2NO7/c1-12(19(26)27)18(24-21(29)31-10-13-6-3-2-4-7-13)16(25)11-30-20(28)17-14(22)8-5-9-15(17)23/h2-9,12,18H,10-11H2,1H3,(H,24,29)(H,26,27)/t12-,18+/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,18,19,21,10,11,12,14,9,20,15,13,16,30,31,22,24,25,27,23,26,28,29/E:(3,4)(6,7)(8,9)(14,15)(22,23)(26,27)/F:17,1,2,3,4,5,6,7,8,18,19,21,10,11,12,14,9,20,15,13,16,30,31,22,24,27,25,23,26,28,29/E:(3,4)(6,7)(8,9)(14,15)(22,23)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;;s10;s14;s14;s15s17s20;s16s20;d13;d14;d15;d16;s15;s13s19;s16s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2269,12.0815,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2269,12.0756,0;-3.732,11.2125,0;-2.2321,10.3405,0;0,2.0104,0;-1.7269,11.2096,0;-3.2372,10.3376,0;-1.7321,9.4745,0;-1.2321,6.8764,0;-3.0981,5.6444,0;-.866,4.5104,0;-2.7321,4.2783,0;0,3.0104,0;-1.7321,7.7425,0;-1.7321,6.0104,0;-2.2321,5.1444,0;-.866,5.5104,0;-.7321,9.4745,0;-.2321,6.8764,0;-3.9641,5.1444,0;-1.7321,4.0104,0;-3.0981,6.6444,0;-2.2321,8.6085,0;0,4.0104,0;-.7269,11.2081,0;-3.7397,9.473,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.475,12.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9756,12.5079,0;-4.232,11.2154,0;-3.1651,4.5283,0;-2.299,4.0283,0;-2.9821,3.8453,0;-.5,3.0104,0;.5,3.0104,0;-1.299,7.9925,0;-2.1651,7.4925,0;-2.1651,6.2604,0;-1.799,4.8944,0;-.433,5.7604,0;-3.5311,6.8944,0;
Duplicates	CHEMBL107650;CHEMBL109041
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107650.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107650.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107650.sdf