CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108597_s0 (9211)

Formula C₁₆H₁₃ClN₂O₄

MW 332.74

InChIKey HSFPEPKEBLETNN-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.2623

PSA 89.87

MR 87.2782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.16859

PM7_Total_Energy_ev -3958.81014

PM7_Electronic_Energy_ev -27832.3376

PM7_Dipole_Debye 6.93539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 324.87

PM7_COSMO_Volue_cubic_ang 366.65

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.9559915946766284

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

SMILES c1ccc(c(c1)C(=O)NN2C(=O)C(C2c3ccccc3O)Cl)O

Canonical_SMILES Cl[C@@H]1C(=O)N([C@@H]1c1ccccc1O)NC(=O)c1ccccc1O

InChI 1/C16H13ClN2O4/c17-13-14(9-5-1-3-7-11(9)20)19(16(13)23)18-15(22)10-6-2-4-8-12(10)21/h1-8,13-14,20-21H,(H,18,22)/f/h18H

InChI_3D 1S/C16H13ClN2O4/c17-13-14(9-5-1-3-7-11(9)20)19(16(13)23)18-15(22)10-6-2-4-8-12(10)21/h1-8,13-14,20-21H,(H,18,22)/t13-,14+/m0/s1

AuxInfo 1/1/N:2,1,4,3,6,5,8,7,10,9,12,11,16,15,14,13,23,18,17,22,21,20,19/F:m/rA:36cCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10;s13s15;s13s15;s14s17;d13;d14;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s21;s22;/rC:3.8521,3.8045,0;1.8554,-3.2596,0;3.6039,4.7733,0;.9897,-3.7602,0;3.1413,3.101,0;1.8604,-2.2595,0;2.635,5.0412,0;.1202,-3.2558,0;2.1725,3.369,0;.991,-1.7551,0;1.9145,4.3405,0;.1165,-2.2506,0;.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;-.7485,-1.7488,0;-1,.0051,0;4.334,3.6712,0;2.2878,-3.5105,0;3.9608,5.1234,0;.9893,-4.2602,0;3.2676,2.6172,0;2.2943,-2.0111,0;2.511,5.5256,0;-.3126,-3.5061,0;1.4999,-.0077,0;-.0026,-.5,0;2.198,1.5664,0;.8251,5.091,0;-1.182,-1.9978,0;

Duplicates CHEMBL108597_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108597_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108597_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108597_s0.sdf

Formula	C₁₆H₁₃ClN₂O₄
MW	332.74
InChIKey	HSFPEPKEBLETNN-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.2623
PSA	89.87
MR	87.2782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.16859
PM7_Total_Energy_ev	-3958.81014
PM7_Electronic_Energy_ev	-27832.3376
PM7_Dipole_Debye	6.93539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	324.87
PM7_COSMO_Volue_cubic_ang	366.65
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.9559915946766284
OPENEYE_Name	~{N}-[(2~{R},3~{S})-3-chloro-2-(2-hydroxyphenyl)-4-oxo-azetidin-1-yl]-2-hydroxy-benzamide
SMILES	c1ccc(c(c1)C(=O)NN2C(=O)C(C2c3ccccc3O)Cl)O
Canonical_SMILES	Cl[C@@H]1C(=O)N([C@@H]1c1ccccc1O)NC(=O)c1ccccc1O
InChI	1/C16H13ClN2O4/c17-13-14(9-5-1-3-7-11(9)20)19(16(13)23)18-15(22)10-6-2-4-8-12(10)21/h1-8,13-14,20-21H,(H,18,22)/f/h18H
InChI_3D	1S/C16H13ClN2O4/c17-13-14(9-5-1-3-7-11(9)20)19(16(13)23)18-15(22)10-6-2-4-8-12(10)21/h1-8,13-14,20-21H,(H,18,22)/t13-,14+/m0/s1
AuxInfo	1/1/N:2,1,4,3,6,5,8,7,10,9,12,11,16,15,14,13,23,18,17,22,21,20,19/F:m/rA:36cCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10;s13s15;s13s15;s14s17;d13;d14;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s21;s22;/rC:3.8521,3.8045,0;1.8554,-3.2596,0;3.6039,4.7733,0;.9897,-3.7602,0;3.1413,3.101,0;1.8604,-2.2595,0;2.635,5.0412,0;.1202,-3.2558,0;2.1725,3.369,0;.991,-1.7551,0;1.9145,4.3405,0;.1165,-2.2506,0;.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;-.7485,-1.7488,0;-1,.0051,0;4.334,3.6712,0;2.2878,-3.5105,0;3.9608,5.1234,0;.9893,-4.2602,0;3.2676,2.6172,0;2.2943,-2.0111,0;2.511,5.5256,0;-.3126,-3.5061,0;1.4999,-.0077,0;-.0026,-.5,0;2.198,1.5664,0;.8251,5.091,0;-1.182,-1.9978,0;
Duplicates	CHEMBL108597_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108597_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108597_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108597_s0.sdf