CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196380_t0 (2539165)

Formula C₁₃H₉ClN₂O₅

MW 308.68

InChIKey YEVMZJLWCVDAJJ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 3.3993

PSA 119.22

MR 76.9537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.92682

PM7_Total_Energy_ev -3831.12139

PM7_Electronic_Energy_ev -23673.21892

PM7_Dipole_Debye 4.33591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev -1.747

PM7_COSMO_Area_square_ang 296.45

PM7_COSMO_Volue_cubic_ang 314.63

PM7_Electron_Affinity_ev 1.747

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -5.712

PM7_Electronigativity_ev 5.712

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 4.114368726355612

OPENEYE_Name 5-chloro-2-hydroxy-~{N}-(2-hydroxy-4-nitro-phenyl)benzamide

SMILES c1cc(cc(c1NC(=O)c2cc(ccc2O)Cl)O)[N+](=O)[O-]

Canonical_SMILES Clc1ccc(c(c1)C(=O)Nc1ccc(cc1O)[N](=O)O)O

InChI 1/C13H9ClN2O5/c14-7-1-4-11(17)9(5-7)13(19)15-10-3-2-8(16(20)21)6-12(10)18/h1-6,17-18H,(H,15,19)/f/h15H

InChI_3D 1S/C13H10ClN2O5/c14-7-1-4-11(17)9(5-7)13(19)15-10-3-2-8(16(20)21)6-12(10)18/h1-6,17-18H,(H,15,19)(H,20,21)

AuxInfo 1/1/N:4,2,1,3,5,6,12,9,7,8,10,11,13,21,14,15,19,20,17,16,18/E:(20,21)/F:m/E:m/CRV:16.5/rA:30nCCCCCCCCCCCCCNN+O-OOOOClHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s6d8;s4d5;s7;s8s13;s9;s15;d13;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s19;s20;/rC:-.8675,.4975,0;;-5.202,1.9874,0;-5.2064,2.9926,0;-3.4715,3.0002,0;.8675,1.5027,0;-3.467,1.995,0;-.8675,1.5027,0;.8675,.4975,0;-4.3323,1.4937,0;0,2.0104,0;-4.3412,3.5041,0;-2.5995,1.4976,0;-1.735,2.0001,0;1.7328,-.0038,0;2.5995,.495,0;-2.5966,.4976,0;1.7313,-1.0038,0;-4.3279,.4937,0;0,3.0104,0;-4.3456,4.5041,0;-1.3001,.2469,0;0,-.5,0;-5.6336,1.7349,0;-5.6413,3.2394,0;-3.0388,3.2509,0;1.3012,1.7514,0;-1.7365,2.5001,0;-3.8938,.2456,0;-.433,3.2604,0;

Duplicates CHEMBL5196380_t0;CHEMBL5196380_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196380_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196380_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196380_t0.sdf

Formula	C₁₃H₉ClN₂O₅
MW	308.68
InChIKey	YEVMZJLWCVDAJJ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	3.3993
PSA	119.22
MR	76.9537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.92682
PM7_Total_Energy_ev	-3831.12139
PM7_Electronic_Energy_ev	-23673.21892
PM7_Dipole_Debye	4.33591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	-1.747
PM7_COSMO_Area_square_ang	296.45
PM7_COSMO_Volue_cubic_ang	314.63
PM7_Electron_Affinity_ev	1.747
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-5.712
PM7_Electronigativity_ev	5.712
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	4.114368726355612
OPENEYE_Name	5-chloro-2-hydroxy-~{N}-(2-hydroxy-4-nitro-phenyl)benzamide
SMILES	c1cc(cc(c1NC(=O)c2cc(ccc2O)Cl)O)[N+](=O)[O-]
Canonical_SMILES	Clc1ccc(c(c1)C(=O)Nc1ccc(cc1O)[N](=O)O)O
InChI	1/C13H9ClN2O5/c14-7-1-4-11(17)9(5-7)13(19)15-10-3-2-8(16(20)21)6-12(10)18/h1-6,17-18H,(H,15,19)/f/h15H
InChI_3D	1S/C13H10ClN2O5/c14-7-1-4-11(17)9(5-7)13(19)15-10-3-2-8(16(20)21)6-12(10)18/h1-6,17-18H,(H,15,19)(H,20,21)
AuxInfo	1/1/N:4,2,1,3,5,6,12,9,7,8,10,11,13,21,14,15,19,20,17,16,18/E:(20,21)/F:m/E:m/CRV:16.5/rA:30nCCCCCCCCCCCCCNN+O-OOOOClHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s6d8;s4d5;s7;s8s13;s9;s15;d13;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s19;s20;/rC:-.8675,.4975,0;;-5.202,1.9874,0;-5.2064,2.9926,0;-3.4715,3.0002,0;.8675,1.5027,0;-3.467,1.995,0;-.8675,1.5027,0;.8675,.4975,0;-4.3323,1.4937,0;0,2.0104,0;-4.3412,3.5041,0;-2.5995,1.4976,0;-1.735,2.0001,0;1.7328,-.0038,0;2.5995,.495,0;-2.5966,.4976,0;1.7313,-1.0038,0;-4.3279,.4937,0;0,3.0104,0;-4.3456,4.5041,0;-1.3001,.2469,0;0,-.5,0;-5.6336,1.7349,0;-5.6413,3.2394,0;-3.0388,3.2509,0;1.3012,1.7514,0;-1.7365,2.5001,0;-3.8938,.2456,0;-.433,3.2604,0;
Duplicates	CHEMBL5196380_t0;CHEMBL5196380_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196380_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196380_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196380_t0.sdf