CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08570_t0 (8183)

Formula C₉H₈N₂O₆

MW 240.17

InChIKey JIDRTCHFBHJIDG-DIGJWGDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP 1.4446

PSA 136.29

MR 56.9785

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.19609

PM7_Total_Energy_ev -3354.96595

PM7_Electronic_Energy_ev -19082.25773

PM7_Dipole_Debye 8.40201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.727

PM7_LUMO_Energy_ev -1.686

PM7_COSMO_Area_square_ang 237.37

PM7_COSMO_Volue_cubic_ang 249.79

PM7_Electron_Affinity_ev 1.686

PM7_Ionization_Energy_ev 9.727

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -5.7065

PM7_Electronigativity_ev 5.7065

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 4.04976274717075

OPENEYE_Name 4-acetamido-3-hydroxy-5-nitro-benzoic acid

SMILES c1c(cc(c(c1[N+](=O)[O-])NC(=O)C)O)C(=O)O

Canonical_SMILES CC(=O)Nc1c(O)cc(cc1[N](=O)O)C(=O)O

InChI 1/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)/f/h10,14H

InChI_3D 1S/C9H9N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)(H,16,17)

AuxInfo 1/1/N:9,1,2,8,3,5,6,4,7,10,11,14,16,13,17,12,15/E:(14,15)(16,17)/F:9,1,2,8,3,5,6,4,7,10,11,14,16,17,13,12,15/E:(16,17)/CRV:11.5/rA:25nCCCCCCCCCNN+O-OOOOOHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;s8;s4s8;s5;s11;d7;d8;d11;s6;s7;s1;s2;s9;s9;s9;s10;s16;s17;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7379,3.0001,0;2.6054,3.4976,0;1.735,2.0001,0;1.7328,-.0038,0;2.5995,.495,0;-2.5995,.495,0;.8734,3.5027,0;1.7313,-1.0038,0;0,3.0104,0;-1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;2.3567,3.9313,0;3.0392,3.7463,0;2.8542,3.0638,0;2.1673,1.7489,0;-.433,3.2604,0;-2.164,-1.2544,0;

Duplicates DB08570_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08570_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08570_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08570_t0.sdf

Formula	C₉H₈N₂O₆
MW	240.17
InChIKey	JIDRTCHFBHJIDG-DIGJWGDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	1.4446
PSA	136.29
MR	56.9785
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.19609
PM7_Total_Energy_ev	-3354.96595
PM7_Electronic_Energy_ev	-19082.25773
PM7_Dipole_Debye	8.40201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.727
PM7_LUMO_Energy_ev	-1.686
PM7_COSMO_Area_square_ang	237.37
PM7_COSMO_Volue_cubic_ang	249.79
PM7_Electron_Affinity_ev	1.686
PM7_Ionization_Energy_ev	9.727
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-5.7065
PM7_Electronigativity_ev	5.7065
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	4.04976274717075
OPENEYE_Name	4-acetamido-3-hydroxy-5-nitro-benzoic acid
SMILES	c1c(cc(c(c1[N+](=O)[O-])NC(=O)C)O)C(=O)O
Canonical_SMILES	CC(=O)Nc1c(O)cc(cc1[N](=O)O)C(=O)O
InChI	1/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)/f/h10,14H
InChI_3D	1S/C9H9N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)(H,16,17)
AuxInfo	1/1/N:9,1,2,8,3,5,6,4,7,10,11,14,16,13,17,12,15/E:(14,15)(16,17)/F:9,1,2,8,3,5,6,4,7,10,11,14,16,17,13,12,15/E:(16,17)/CRV:11.5/rA:25nCCCCCCCCCNN+O-OOOOOHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;s8;s4s8;s5;s11;d7;d8;d11;s6;s7;s1;s2;s9;s9;s9;s10;s16;s17;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7379,3.0001,0;2.6054,3.4976,0;1.735,2.0001,0;1.7328,-.0038,0;2.5995,.495,0;-2.5995,.495,0;.8734,3.5027,0;1.7313,-1.0038,0;0,3.0104,0;-1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;2.3567,3.9313,0;3.0392,3.7463,0;2.8542,3.0638,0;2.1673,1.7489,0;-.433,3.2604,0;-2.164,-1.2544,0;
Duplicates	DB08570_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08570_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08570_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08570_t0.sdf