CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34242_t0 (10794)

Formula C₆H₅N₃O₄

MW 183.12

InChIKey LXQOQPGNCGEELI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP 2.4956

PSA 125.34

MR 45.3294

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.57971

PM7_Total_Energy_ev -2538.33609

PM7_Electronic_Energy_ev -12324.34462

PM7_Dipole_Debye 6.63729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.052

PM7_LUMO_Energy_ev -1.74

PM7_COSMO_Area_square_ang 186.99

PM7_COSMO_Volue_cubic_ang 185.67

PM7_Electron_Affinity_ev 1.74

PM7_Ionization_Energy_ev 10.052

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -5.896

PM7_Electronigativity_ev 5.896

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 4.1822444658325315

OPENEYE_Name 2,4-dinitroaniline

SMILES c1cc(cc(c1N)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(c(c1)[N](=O)O)N

InChI 1/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2

InChI_3D 1S/C6H7N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2,(H,10,11)(H,12,13)

AuxInfo 1/0/N:2,1,3,5,4,6,7,8,9,10,12,11,13/E:(10,11)(12,13)/CRV:8.5,9.5/rA:18nCCCCCCNN+N+O-O-OOHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;s8;s9;d8;d9;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;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;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates ChEBI34242_t0;ChEBI34242_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34242_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34242_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34242_t0.sdf

Formula	C₆H₅N₃O₄
MW	183.12
InChIKey	LXQOQPGNCGEELI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	2.4956
PSA	125.34
MR	45.3294
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.57971
PM7_Total_Energy_ev	-2538.33609
PM7_Electronic_Energy_ev	-12324.34462
PM7_Dipole_Debye	6.63729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.052
PM7_LUMO_Energy_ev	-1.74
PM7_COSMO_Area_square_ang	186.99
PM7_COSMO_Volue_cubic_ang	185.67
PM7_Electron_Affinity_ev	1.74
PM7_Ionization_Energy_ev	10.052
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-5.896
PM7_Electronigativity_ev	5.896
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	4.1822444658325315
OPENEYE_Name	2,4-dinitroaniline
SMILES	c1cc(cc(c1N)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(c(c1)[N](=O)O)N
InChI	1/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2
InChI_3D	1S/C6H7N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2,(H,10,11)(H,12,13)
AuxInfo	1/0/N:2,1,3,5,4,6,7,8,9,10,12,11,13/E:(10,11)(12,13)/CRV:8.5,9.5/rA:18nCCCCCCNN+N+O-O-OOHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;s8;s9;d8;d9;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;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;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	ChEBI34242_t0;ChEBI34242_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34242_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34242_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34242_t0.sdf