CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06794 (6111)

Formula C₁₁H₆ClN₃O₆

MW 311.64

InChIKey RVGLGHVJXCETIO-FTJNAHMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP 0.40388

PSA 156.59

MR 68.336

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.85713

PM7_Total_Energy_ev -4028.7663

PM7_Electronic_Energy_ev -23746.74297

PM7_Dipole_Debye 0.78977

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.192

PM7_LUMO_Energy_ev -1.987

PM7_COSMO_Area_square_ang 295.73

PM7_COSMO_Volue_cubic_ang 311.17

PM7_Electron_Affinity_ev 1.987

PM7_Ionization_Energy_ev 10.192

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -6.0895

PM7_Electronigativity_ev 6.0895

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 4.519440615478367

OPENEYE_Name 2-[2-chloro-5-cyano-3-(oxaloamino)anilino]-2-oxo-acetic acid

SMILES C(#N)c1cc(c(c(c1)NC(=O)C(=O)O)Cl)NC(=O)C(=O)O

Canonical_SMILES N#Cc1cc(NC(=O)C(=O)O)c(c(c1)NC(=O)C(=O)O)Cl

InChI 1/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/f/h14-15,18,20H

InChI_3D 1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9,10,11,21,12,13,14,15,16,17,19,18,20/E:(1,2)(5,6)(8,9)(10,11)(14,15)(16,17)(18,19,20,21)/gE:(1,2)(3,4)/F:2,3,1,4,5,6,7,8,9,10,11,21,12,13,14,15,16,19,17,20,18/E:(1,2)(5,6)(8,9)(10,11)(14,15)(16,17)(18,20)(19,21)/rA:27nCCCCCCCCCCCNNNOOOOOOClHHHHHH/rB:;;s1d2s3;s2;d3;d5s6;;;s8;s9;t1;s5s8;s6s9;d8;d9;d10;d11;s10;s11;s7;s2;s3;s13;s14;s19;s20;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-3.467,1.995,0;2.6054,3.4976,0;0,-2,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5966,.4976,0;.8734,3.5027,0;-3.47,2.995,0;3.47,2.995,0;-4.3316,1.4925,0;2.6084,4.4976,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;2.1673,1.7489,0;-4.7653,1.7412,0;3.0421,4.7463,0;

Duplicates DB06794

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06794.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06794.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06794.sdf

Formula	C₁₁H₆ClN₃O₆
MW	311.64
InChIKey	RVGLGHVJXCETIO-FTJNAHMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	0.40388
PSA	156.59
MR	68.336
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.85713
PM7_Total_Energy_ev	-4028.7663
PM7_Electronic_Energy_ev	-23746.74297
PM7_Dipole_Debye	0.78977
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.192
PM7_LUMO_Energy_ev	-1.987
PM7_COSMO_Area_square_ang	295.73
PM7_COSMO_Volue_cubic_ang	311.17
PM7_Electron_Affinity_ev	1.987
PM7_Ionization_Energy_ev	10.192
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-6.0895
PM7_Electronigativity_ev	6.0895
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	4.519440615478367
OPENEYE_Name	2-[2-chloro-5-cyano-3-(oxaloamino)anilino]-2-oxo-acetic acid
SMILES	C(#N)c1cc(c(c(c1)NC(=O)C(=O)O)Cl)NC(=O)C(=O)O
Canonical_SMILES	N#Cc1cc(NC(=O)C(=O)O)c(c(c1)NC(=O)C(=O)O)Cl
InChI	1/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/f/h14-15,18,20H
InChI_3D	1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9,10,11,21,12,13,14,15,16,17,19,18,20/E:(1,2)(5,6)(8,9)(10,11)(14,15)(16,17)(18,19,20,21)/gE:(1,2)(3,4)/F:2,3,1,4,5,6,7,8,9,10,11,21,12,13,14,15,16,19,17,20,18/E:(1,2)(5,6)(8,9)(10,11)(14,15)(16,17)(18,20)(19,21)/rA:27nCCCCCCCCCCCNNNOOOOOOClHHHHHH/rB:;;s1d2s3;s2;d3;d5s6;;;s8;s9;t1;s5s8;s6s9;d8;d9;d10;d11;s10;s11;s7;s2;s3;s13;s14;s19;s20;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-3.467,1.995,0;2.6054,3.4976,0;0,-2,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5966,.4976,0;.8734,3.5027,0;-3.47,2.995,0;3.47,2.995,0;-4.3316,1.4925,0;2.6084,4.4976,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;2.1673,1.7489,0;-4.7653,1.7412,0;3.0421,4.7463,0;
Duplicates	DB06794
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06794.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06794.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06794.sdf