CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02680_t0 (2956)

Formula C₆H₄N₂O₄

MW 168.11

InChIKey WDCYWAQPCXBPJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP 2.3322

PSA 99.32

MR 40.925

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.47978

PM7_Total_Energy_ev -2338.19624

PM7_Electronic_Energy_ev -10632.67833

PM7_Dipole_Debye 4.67123

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.473

PM7_LUMO_Energy_ev -2.181

PM7_COSMO_Area_square_ang 176.43

PM7_COSMO_Volue_cubic_ang 171.93

PM7_Electron_Affinity_ev 2.181

PM7_Ionization_Energy_ev 11.473

PM7_Energy_Gap_ev 9.292

PM7_Global_Hardness_ev 4.646

PM7_Global_Softness_ev 0.2152389151958674

PM7_Chemical_Potential_ev -6.827

PM7_Electronigativity_ev 6.827

PM7_Back_Donation_Energy_ev -1.1615

PM7_Electrophilicity_ev 5.015920038743005

OPENEYE_Name 1,3-dinitrobenzene

SMILES c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cccc(c1)[N](=O)O

InChI 1/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H

InChI_3D 1S/C6H6N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,10,12/E:(2,3)(5,6)(7,8)(9,10,11,12)/CRV:7.5,8.5/rA:16nCCCCCCN+N+O-O-OOHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates DB02680_t0;DB02680_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02680_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02680_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02680_t0.sdf

Formula	C₆H₄N₂O₄
MW	168.11
InChIKey	WDCYWAQPCXBPJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	2.3322
PSA	99.32
MR	40.925
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.47978
PM7_Total_Energy_ev	-2338.19624
PM7_Electronic_Energy_ev	-10632.67833
PM7_Dipole_Debye	4.67123
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.473
PM7_LUMO_Energy_ev	-2.181
PM7_COSMO_Area_square_ang	176.43
PM7_COSMO_Volue_cubic_ang	171.93
PM7_Electron_Affinity_ev	2.181
PM7_Ionization_Energy_ev	11.473
PM7_Energy_Gap_ev	9.292
PM7_Global_Hardness_ev	4.646
PM7_Global_Softness_ev	0.2152389151958674
PM7_Chemical_Potential_ev	-6.827
PM7_Electronigativity_ev	6.827
PM7_Back_Donation_Energy_ev	-1.1615
PM7_Electrophilicity_ev	5.015920038743005
OPENEYE_Name	1,3-dinitrobenzene
SMILES	c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cccc(c1)[N](=O)O
InChI	1/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
InChI_3D	1S/C6H6N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,10,12/E:(2,3)(5,6)(7,8)(9,10,11,12)/CRV:7.5,8.5/rA:16nCCCCCCN+N+O-O-OOHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	DB02680_t0;DB02680_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02680_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02680_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02680_t0.sdf