CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109788_s0 (10547)

Formula C₁₆H₁₃ClN₂O₄

MW 332.74

InChIKey WOBGAHDETZNABX-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 -61.21323

PM7_Total_Energy_ev -3958.79629

PM7_Electronic_Energy_ev -27774.72079

PM7_Dipole_Debye 7.51017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 326.44

PM7_COSMO_Volue_cubic_ang 366.71

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 2.9899444810247817

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

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

Canonical_SMILES Oc1cccc(c1)[C@@H]1[C@H](Cl)C(=O)N1NC(=O)c1ccccc1O

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

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

AuxInfo 1/1/N:1,2,3,5,7,4,6,8,10,11,9,12,16,15,14,13,23,18,17,21,22,20,19/F:m/rA:36cCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;;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;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;.109,-3.2596,0;1.9145,4.3405,0;.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;-.7588,-3.7564,0;.9506,4.6071,0;-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;-.7607,-4.2564,0;.8251,5.091,0;

Duplicates CHEMBL109788_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109788_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109788_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109788_s0.sdf

Formula	C₁₆H₁₃ClN₂O₄
MW	332.74
InChIKey	WOBGAHDETZNABX-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	-61.21323
PM7_Total_Energy_ev	-3958.79629
PM7_Electronic_Energy_ev	-27774.72079
PM7_Dipole_Debye	7.51017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	326.44
PM7_COSMO_Volue_cubic_ang	366.71
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	2.9899444810247817
OPENEYE_Name	~{N}-[(2~{R},3~{S})-3-chloro-2-(3-hydroxyphenyl)-4-oxo-azetidin-1-yl]-2-hydroxy-benzamide
SMILES	c1ccc(c(c1)C(=O)NN2C(=O)C(C2c3cccc(c3)O)Cl)O
Canonical_SMILES	Oc1cccc(c1)[C@@H]1[C@H](Cl)C(=O)N1NC(=O)c1ccccc1O
InChI	1/C16H13ClN2O4/c17-13-14(9-4-3-5-10(20)8-9)19(16(13)23)18-15(22)11-6-1-2-7-12(11)21/h1-8,13-14,20-21H,(H,18,22)/f/h18H
InChI_3D	1S/C16H13ClN2O4/c17-13-14(9-4-3-5-10(20)8-9)19(16(13)23)18-15(22)11-6-1-2-7-12(11)21/h1-8,13-14,20-21H,(H,18,22)/t13-,14+/m0/s1
AuxInfo	1/1/N:1,2,3,5,7,4,6,8,10,11,9,12,16,15,14,13,23,18,17,21,22,20,19/F:m/rA:36cCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;;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;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;.109,-3.2596,0;1.9145,4.3405,0;.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;-.7588,-3.7564,0;.9506,4.6071,0;-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;-.7607,-4.2564,0;.8251,5.091,0;
Duplicates	CHEMBL109788_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109788_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109788_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109788_s0.sdf