CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110943_s0 (11851)

Formula C₁₆H₁₃ClN₂O₄

MW 332.74

InChIKey UOGKILIVBHEGSL-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 -59.68481

PM7_Total_Energy_ev -3958.75704

PM7_Electronic_Energy_ev -27546.06633

PM7_Dipole_Debye 7.43604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 326.49

PM7_COSMO_Volue_cubic_ang 365.68

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 2.9601537001897533

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

SMILES c1ccc(c(c1)C(=O)NN2C(=O)C(C2c3ccc(cc3)O)Cl)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1[C@H](Cl)C(=O)N1NC(=O)c1ccccc1O

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

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

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,10,11,9,12,16,15,14,13,23,18,17,21,22,20,19/E:(5,6)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;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;3.1413,3.101,0;1.8559,-2.257,0;.1209,-2.2481,0;2.635,5.0412,0;1.8508,-3.2622,0;.1158,-3.2533,0;2.1725,3.369,0;.991,-1.7551,0;.9807,-3.7655,0;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;.9756,-4.7654,0;.9506,4.6071,0;-1,.0051,0;4.334,3.6712,0;3.9608,5.1234,0;3.2676,2.6172,0;2.2898,-2.0086,0;-.3104,-1.9953,0;2.511,5.5256,0;2.2833,-3.5131,0;-.3192,-3.4998,0;1.4999,-.0077,0;-.0026,-.5,0;2.198,1.5664,0;1.4074,-5.0176,0;.8251,5.091,0;

Duplicates CHEMBL110943_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110943_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110943_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110943_s0.sdf

Formula	C₁₆H₁₃ClN₂O₄
MW	332.74
InChIKey	UOGKILIVBHEGSL-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	-59.68481
PM7_Total_Energy_ev	-3958.75704
PM7_Electronic_Energy_ev	-27546.06633
PM7_Dipole_Debye	7.43604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	326.49
PM7_COSMO_Volue_cubic_ang	365.68
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	2.9601537001897533
OPENEYE_Name	~{N}-[(2~{R},3~{S})-3-chloro-2-(4-hydroxyphenyl)-4-oxo-azetidin-1-yl]-2-hydroxy-benzamide
SMILES	c1ccc(c(c1)C(=O)NN2C(=O)C(C2c3ccc(cc3)O)Cl)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1[C@H](Cl)C(=O)N1NC(=O)c1ccccc1O
InChI	1/C16H13ClN2O4/c17-13-14(9-5-7-10(20)8-6-9)19(16(13)23)18-15(22)11-3-1-2-4-12(11)21/h1-8,13-14,20-21H,(H,18,22)/f/h18H
InChI_3D	1S/C16H13ClN2O4/c17-13-14(9-5-7-10(20)8-6-9)19(16(13)23)18-15(22)11-3-1-2-4-12(11)21/h1-8,13-14,20-21H,(H,18,22)/t13-,14+/m0/s1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,10,11,9,12,16,15,14,13,23,18,17,21,22,20,19/E:(5,6)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;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;3.1413,3.101,0;1.8559,-2.257,0;.1209,-2.2481,0;2.635,5.0412,0;1.8508,-3.2622,0;.1158,-3.2533,0;2.1725,3.369,0;.991,-1.7551,0;.9807,-3.7655,0;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;.9756,-4.7654,0;.9506,4.6071,0;-1,.0051,0;4.334,3.6712,0;3.9608,5.1234,0;3.2676,2.6172,0;2.2898,-2.0086,0;-.3104,-1.9953,0;2.511,5.5256,0;2.2833,-3.5131,0;-.3192,-3.4998,0;1.4999,-.0077,0;-.0026,-.5,0;2.198,1.5664,0;1.4074,-5.0176,0;.8251,5.091,0;
Duplicates	CHEMBL110943_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110943_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110943_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110943_s0.sdf