CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111138_s0 (12094)

Formula C₁₆H₁₂Cl₂N₂O₃

MW 351.19

InChIKey GVALIQHSELKKKI-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.2101

PSA 69.64

MR 90.2652

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.75023

PM7_Total_Energy_ev -3916.92657

PM7_Electronic_Energy_ev -27548.66012

PM7_Dipole_Debye 5.3871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 331.81

PM7_COSMO_Volue_cubic_ang 375.09

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 2.9841876744750575

OPENEYE_Name ~{N}-[(2~{R},3~{S})-3-chloro-2-(3-chlorophenyl)-4-oxo-azetidin-1-yl]-2-hydroxy-benzamide

SMILES c1ccc(c(c1)C(=O)NN2C(=O)C(C2c3cccc(c3)Cl)Cl)O

Canonical_SMILES Clc1cccc(c1)[C@@H]1[C@H](Cl)C(=O)N1NC(=O)c1ccccc1O

InChI 1/C16H12Cl2N2O3/c17-10-5-3-4-9(8-10)14-13(18)16(23)20(14)19-15(22)11-6-1-2-7-12(11)21/h1-8,13-14,21H,(H,19,22)/f/h19H

InChI_3D 1S/C16H12Cl2N2O3/c17-10-5-3-4-9(8-10)14-13(18)16(23)20(14)19-15(22)11-6-1-2-7-12(11)21/h1-8,13-14,21H,(H,19,22)/t13-,14+/m0/s1

AuxInfo 1/1/N:1,2,3,5,7,4,6,8,10,12,9,11,16,15,14,13,22,23,18,17,21,20,19/F:m/rA:35cCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;;s9;s10;s13s15;s13s15;s14s17;d13;d14;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s21;/rC:3.8521,3.8045,0;3.6039,4.7733,0;1.853,-3.2608,0;3.1413,3.101,0;1.8537,-2.2608,0;2.635,5.0412,0;.9806,-3.7602,0;.1186,-2.2545,0;2.1725,3.369,0;.991,-1.7551,0;1.9145,4.3405,0;.109,-3.2596,0;.0051,.9999,0;1.4618,2.6655,0;.9999,-.0051,0;;1.005,.9948,0;1.7157,1.6983,0;-.6984,1.7106,0;.4972,2.9293,0;.9506,4.6071,0;-.7588,-3.7564,0;-1,.0051,0;4.334,3.6712,0;3.9608,5.1234,0;2.2854,-3.5117,0;3.2676,2.6172,0;2.2877,-2.0123,0;2.511,5.5256,0;.9803,-4.2602,0;-.3127,-2.0016,0;1.4999,-.0077,0;-.0026,-.5,0;2.198,1.5664,0;.8251,5.091,0;

Duplicates CHEMBL111138_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111138_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111138_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111138_s0.sdf

Formula	C₁₆H₁₂Cl₂N₂O₃
MW	351.19
InChIKey	GVALIQHSELKKKI-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.2101
PSA	69.64
MR	90.2652
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.75023
PM7_Total_Energy_ev	-3916.92657
PM7_Electronic_Energy_ev	-27548.66012
PM7_Dipole_Debye	5.3871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	331.81
PM7_COSMO_Volue_cubic_ang	375.09
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	2.9841876744750575
OPENEYE_Name	~{N}-[(2~{R},3~{S})-3-chloro-2-(3-chlorophenyl)-4-oxo-azetidin-1-yl]-2-hydroxy-benzamide
SMILES	c1ccc(c(c1)C(=O)NN2C(=O)C(C2c3cccc(c3)Cl)Cl)O
Canonical_SMILES	Clc1cccc(c1)[C@@H]1[C@H](Cl)C(=O)N1NC(=O)c1ccccc1O
InChI	1/C16H12Cl2N2O3/c17-10-5-3-4-9(8-10)14-13(18)16(23)20(14)19-15(22)11-6-1-2-7-12(11)21/h1-8,13-14,21H,(H,19,22)/f/h19H
InChI_3D	1S/C16H12Cl2N2O3/c17-10-5-3-4-9(8-10)14-13(18)16(23)20(14)19-15(22)11-6-1-2-7-12(11)21/h1-8,13-14,21H,(H,19,22)/t13-,14+/m0/s1
AuxInfo	1/1/N:1,2,3,5,7,4,6,8,10,12,9,11,16,15,14,13,22,23,18,17,21,20,19/F:m/rA:35cCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;;s9;s10;s13s15;s13s15;s14s17;d13;d14;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s21;/rC:3.8521,3.8045,0;3.6039,4.7733,0;1.853,-3.2608,0;3.1413,3.101,0;1.8537,-2.2608,0;2.635,5.0412,0;.9806,-3.7602,0;.1186,-2.2545,0;2.1725,3.369,0;.991,-1.7551,0;1.9145,4.3405,0;.109,-3.2596,0;.0051,.9999,0;1.4618,2.6655,0;.9999,-.0051,0;;1.005,.9948,0;1.7157,1.6983,0;-.6984,1.7106,0;.4972,2.9293,0;.9506,4.6071,0;-.7588,-3.7564,0;-1,.0051,0;4.334,3.6712,0;3.9608,5.1234,0;2.2854,-3.5117,0;3.2676,2.6172,0;2.2877,-2.0123,0;2.511,5.5256,0;.9803,-4.2602,0;-.3127,-2.0016,0;1.4999,-.0077,0;-.0026,-.5,0;2.198,1.5664,0;.8251,5.091,0;
Duplicates	CHEMBL111138_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111138_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111138_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111138_s0.sdf