CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11480_t0 (9222)

Formula C₈H₇N₃O₅

MW 225.16

InChIKey ZEFNOZRLAWVAQF-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.39

logP 2.4398

PSA 142.41

MR 53.9859

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.68642

PM7_Total_Energy_ev -3106.46098

PM7_Electronic_Energy_ev -17031.9222

PM7_Dipole_Debye 5.71175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.132

PM7_LUMO_Energy_ev -2.131

PM7_COSMO_Area_square_ang 224.32

PM7_COSMO_Volue_cubic_ang 235

PM7_Electron_Affinity_ev 2.131

PM7_Ionization_Energy_ev 11.132

PM7_Energy_Gap_ev 9.001

PM7_Global_Hardness_ev 4.5005

PM7_Global_Softness_ev 0.22219753360737696

PM7_Chemical_Potential_ev -6.6315

PM7_Electronigativity_ev 6.6315

PM7_Back_Donation_Energy_ev -1.125125

PM7_Electrophilicity_ev 4.885767386957005

OPENEYE_Name 2-methyl-3,5-dinitro-benzamide

SMILES c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])C)C(=O)N

Canonical_SMILES O[N](=O)c1cc(C(=O)N)c(c(c1)[N](=O)O)C

InChI 1/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)/f/h9H2

InChI_3D 1S/C8H9N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)(H,13,14)(H,15,16)

AuxInfo 1/1/N:8,1,2,4,5,3,6,7,9,10,11,14,12,15,13,16/E:(13,14)(15,16)/F:m/E:m/CRV:10.5,11.5/rA:23nCCCCCCCCNN+N+O-O-OOOHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;s7;s5;s6;s10;s11;d7;d10;d11;s1;s2;s8;s8;s8;s9;s9;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.735,2.0001,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-1.298,-1.2531,0;-2.164,-1.2544,0;

Duplicates DB11480_t0;DB11480_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11480_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11480_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11480_t0.sdf

Formula	C₈H₇N₃O₅
MW	225.16
InChIKey	ZEFNOZRLAWVAQF-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.39
logP	2.4398
PSA	142.41
MR	53.9859
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.68642
PM7_Total_Energy_ev	-3106.46098
PM7_Electronic_Energy_ev	-17031.9222
PM7_Dipole_Debye	5.71175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.132
PM7_LUMO_Energy_ev	-2.131
PM7_COSMO_Area_square_ang	224.32
PM7_COSMO_Volue_cubic_ang	235
PM7_Electron_Affinity_ev	2.131
PM7_Ionization_Energy_ev	11.132
PM7_Energy_Gap_ev	9.001
PM7_Global_Hardness_ev	4.5005
PM7_Global_Softness_ev	0.22219753360737696
PM7_Chemical_Potential_ev	-6.6315
PM7_Electronigativity_ev	6.6315
PM7_Back_Donation_Energy_ev	-1.125125
PM7_Electrophilicity_ev	4.885767386957005
OPENEYE_Name	2-methyl-3,5-dinitro-benzamide
SMILES	c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])C)C(=O)N
Canonical_SMILES	O[N](=O)c1cc(C(=O)N)c(c(c1)[N](=O)O)C
InChI	1/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)/f/h9H2
InChI_3D	1S/C8H9N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)(H,13,14)(H,15,16)
AuxInfo	1/1/N:8,1,2,4,5,3,6,7,9,10,11,14,12,15,13,16/E:(13,14)(15,16)/F:m/E:m/CRV:10.5,11.5/rA:23nCCCCCCCCNN+N+O-O-OOOHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;s7;s5;s6;s10;s11;d7;d10;d11;s1;s2;s8;s8;s8;s9;s9;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.735,2.0001,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-1.298,-1.2531,0;-2.164,-1.2544,0;
Duplicates	DB11480_t0;DB11480_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11480_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11480_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11480_t0.sdf