CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06803_t0 (6122)

Formula C₁₃H₈Cl₂N₂O₄

MW 327.12

InChIKey RJMUSRYZPJIFPJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 4.3471

PSA 98.99

MR 79.9407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.44701

PM7_Total_Energy_ev -3789.22981

PM7_Electronic_Energy_ev -23415.5844

PM7_Dipole_Debye 4.41051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.86

PM7_LUMO_Energy_ev -1.866

PM7_COSMO_Area_square_ang 304.73

PM7_COSMO_Volue_cubic_ang 328.03

PM7_Electron_Affinity_ev 1.866

PM7_Ionization_Energy_ev 9.86

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -5.863

PM7_Electronigativity_ev 5.863

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 4.300071178383788

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

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

Canonical_SMILES Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N](=O)O)O

InChI 1/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)/f/h16H

InChI_3D 1S/C13H9Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)(H,20,21)

AuxInfo 1/1/N:4,2,1,3,5,6,11,9,7,12,8,10,13,20,21,14,15,19,17,16,18/E:(20,21)/F:m/E:m/CRV:17.5/rA:29nCCCCCCCCCCCCCNN+O-OOOClClHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;s8s13;s9;s15;d13;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s19;/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;-4.3412,3.5041,0;0,2.0104,0;-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;-4.3456,4.5041,0;0,3.0104,0;-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;

Duplicates DB06803_t0;DB06803_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06803_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06803_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06803_t0.sdf

Formula	C₁₃H₈Cl₂N₂O₄
MW	327.12
InChIKey	RJMUSRYZPJIFPJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	4.3471
PSA	98.99
MR	79.9407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.44701
PM7_Total_Energy_ev	-3789.22981
PM7_Electronic_Energy_ev	-23415.5844
PM7_Dipole_Debye	4.41051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.86
PM7_LUMO_Energy_ev	-1.866
PM7_COSMO_Area_square_ang	304.73
PM7_COSMO_Volue_cubic_ang	328.03
PM7_Electron_Affinity_ev	1.866
PM7_Ionization_Energy_ev	9.86
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-5.863
PM7_Electronigativity_ev	5.863
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	4.300071178383788
OPENEYE_Name	5-chloro-~{N}-(2-chloro-4-nitro-phenyl)-2-hydroxy-benzamide
SMILES	c1cc(cc(c1NC(=O)c2cc(ccc2O)Cl)Cl)[N+](=O)[O-]
Canonical_SMILES	Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N](=O)O)O
InChI	1/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)/f/h16H
InChI_3D	1S/C13H9Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)(H,20,21)
AuxInfo	1/1/N:4,2,1,3,5,6,11,9,7,12,8,10,13,20,21,14,15,19,17,16,18/E:(20,21)/F:m/E:m/CRV:17.5/rA:29nCCCCCCCCCCCCCNN+O-OOOClClHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;s8s13;s9;s15;d13;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s19;/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;-4.3412,3.5041,0;0,2.0104,0;-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;-4.3456,4.5041,0;0,3.0104,0;-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;
Duplicates	DB06803_t0;DB06803_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06803_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06803_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06803_t0.sdf