CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107778_s0_t0 (8323)

Formula C₁₆H₁₂ClN₃O₅

MW 361.74

InChIKey WTESRMWBOCISMY-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

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 0.84

logP 2.8795

PSA 119.3

MR 92.4967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.34494

PM7_Total_Energy_ev -4423.79361

PM7_Electronic_Energy_ev -31163.10537

PM7_Dipole_Debye 9.29162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 340.07

PM7_COSMO_Volue_cubic_ang 383.64

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -5.3005

PM7_Electronigativity_ev 5.3005

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 3.4810184921323257

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

SMILES c1ccc(c(c1)C(=O)NN2C(=O)C(C2c3ccc(cc3)[N+](=O)[O-])Cl)O

Canonical_SMILES O=C1[C@@H](Cl)[C@H](N1NC(=O)c1ccccc1O)c1ccc(cc1)[N](=O)O

InChI 1/C16H12ClN3O5/c17-13-14(9-5-7-10(8-6-9)20(24)25)19(16(13)23)18-15(22)11-3-1-2-4-12(11)21/h1-8,13-14,21H,(H,18,22)/f/h18H

InChI_3D 1S/C16H13ClN3O5/c17-13-14(9-5-7-10(8-6-9)20(24)25)19(16(13)23)18-15(22)11-3-1-2-4-12(11)21/h1-8,13-14,21H,(H,18,22)(H,24,25)/t13-,14+/m0/s1

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,10,11,9,12,16,15,14,13,25,18,17,19,24,22,21,20,23/E:(5,6)(7,8)(24,25)/F:m/E:m/CRV:20.5/rA:37cCCCCCCCCCCCCCCCCNNN+O-OOOOClHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9;s10;s13s15;s13s15;s14s17;s11;s19;d13;d14;d19;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s24;/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;1.8508,-3.2622,0;.1158,-3.2533,0;2.635,5.0412,0;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;.9756,-4.7654,0;1.8391,-5.2698,0;-.6984,1.7106,0;.4972,2.9293,0;.1071,-5.261,0;.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;2.2833,-3.5131,0;-.3192,-3.4998,0;2.511,5.5256,0;1.4999,-.0077,0;-.0026,-.5,0;2.198,1.5664,0;.8251,5.091,0;

Duplicates CHEMBL107778_s0_t0;CHEMBL107778_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107778_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107778_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107778_s0_t0.sdf

Formula	C₁₆H₁₂ClN₃O₅
MW	361.74
InChIKey	WTESRMWBOCISMY-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
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	0.84
logP	2.8795
PSA	119.3
MR	92.4967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.34494
PM7_Total_Energy_ev	-4423.79361
PM7_Electronic_Energy_ev	-31163.10537
PM7_Dipole_Debye	9.29162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	340.07
PM7_COSMO_Volue_cubic_ang	383.64
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-5.3005
PM7_Electronigativity_ev	5.3005
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	3.4810184921323257
OPENEYE_Name	~{N}-[(2~{R},3~{S})-3-chloro-2-(4-nitrophenyl)-4-oxo-azetidin-1-yl]-2-hydroxy-benzamide
SMILES	c1ccc(c(c1)C(=O)NN2C(=O)C(C2c3ccc(cc3)[N+](=O)[O-])Cl)O
Canonical_SMILES	O=C1[C@@H](Cl)[C@H](N1NC(=O)c1ccccc1O)c1ccc(cc1)[N](=O)O
InChI	1/C16H12ClN3O5/c17-13-14(9-5-7-10(8-6-9)20(24)25)19(16(13)23)18-15(22)11-3-1-2-4-12(11)21/h1-8,13-14,21H,(H,18,22)/f/h18H
InChI_3D	1S/C16H13ClN3O5/c17-13-14(9-5-7-10(8-6-9)20(24)25)19(16(13)23)18-15(22)11-3-1-2-4-12(11)21/h1-8,13-14,21H,(H,18,22)(H,24,25)/t13-,14+/m0/s1
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,10,11,9,12,16,15,14,13,25,18,17,19,24,22,21,20,23/E:(5,6)(7,8)(24,25)/F:m/E:m/CRV:20.5/rA:37cCCCCCCCCCCCCCCCCNNN+O-OOOOClHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9;s10;s13s15;s13s15;s14s17;s11;s19;d13;d14;d19;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s24;/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;1.8508,-3.2622,0;.1158,-3.2533,0;2.635,5.0412,0;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;.9756,-4.7654,0;1.8391,-5.2698,0;-.6984,1.7106,0;.4972,2.9293,0;.1071,-5.261,0;.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;2.2833,-3.5131,0;-.3192,-3.4998,0;2.511,5.5256,0;1.4999,-.0077,0;-.0026,-.5,0;2.198,1.5664,0;.8251,5.091,0;
Duplicates	CHEMBL107778_s0_t0;CHEMBL107778_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107778_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107778_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107778_s0_t0.sdf