CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34053_t0 (10635)

Formula C₆H₄N₂O₄

MW 168.11

InChIKey IZUKQUVSCNEFMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 26.87012

PM7_Total_Energy_ev -2337.86555

PM7_Electronic_Energy_ev -11014.62542

PM7_Dipole_Debye 7.46591

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.31

PM7_LUMO_Energy_ev -2.01

PM7_COSMO_Area_square_ang 173.98

PM7_COSMO_Volue_cubic_ang 174.58

PM7_Electron_Affinity_ev 2.01

PM7_Ionization_Energy_ev 11.31

PM7_Energy_Gap_ev 9.3

PM7_Global_Hardness_ev 4.65

PM7_Global_Softness_ev 0.21505376344086022

PM7_Chemical_Potential_ev -6.66

PM7_Electronigativity_ev 6.66

PM7_Back_Donation_Energy_ev -1.1625

PM7_Electrophilicity_ev 4.76941935483871

OPENEYE_Name 1,2-dinitrobenzene

SMILES c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccccc1[N](=O)O

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

InChI_3D 1S/C6H6N2O4/c9-7(10)5-3-1-2-4-6(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:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:7.5,8.5/rA:16nCCCCCCN+N+O-O-OOHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;-.866,3.5104,0;2.5995,1.4976,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates ChEBI34053_t0;ChEBI34053_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34053_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34053_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34053_t0.sdf

Formula	C₆H₄N₂O₄
MW	168.11
InChIKey	IZUKQUVSCNEFMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	26.87012
PM7_Total_Energy_ev	-2337.86555
PM7_Electronic_Energy_ev	-11014.62542
PM7_Dipole_Debye	7.46591
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.31
PM7_LUMO_Energy_ev	-2.01
PM7_COSMO_Area_square_ang	173.98
PM7_COSMO_Volue_cubic_ang	174.58
PM7_Electron_Affinity_ev	2.01
PM7_Ionization_Energy_ev	11.31
PM7_Energy_Gap_ev	9.3
PM7_Global_Hardness_ev	4.65
PM7_Global_Softness_ev	0.21505376344086022
PM7_Chemical_Potential_ev	-6.66
PM7_Electronigativity_ev	6.66
PM7_Back_Donation_Energy_ev	-1.1625
PM7_Electrophilicity_ev	4.76941935483871
OPENEYE_Name	1,2-dinitrobenzene
SMILES	c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccccc1[N](=O)O
InChI	1/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H
InChI_3D	1S/C6H6N2O4/c9-7(10)5-3-1-2-4-6(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:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/CRV:7.5,8.5/rA:16nCCCCCCN+N+O-O-OOHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;-.866,3.5104,0;2.5995,1.4976,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	ChEBI34053_t0;ChEBI34053_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34053_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34053_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34053_t0.sdf