CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17064_t0 (6112)

Formula C₆H₆N₂O₂

MW 138.13

InChIKey TYMLOMAKGOJONV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 2.1728

PSA 75.68

MR 38.0879

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.18429

PM7_Total_Energy_ev -1778.03032

PM7_Electronic_Energy_ev -7922.38793

PM7_Dipole_Debye 7.60561

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 161.92

PM7_COSMO_Volue_cubic_ang 155.77

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 3.094781235097759

OPENEYE_Name 4-nitroaniline

SMILES c1cc(ccc1N)[N+](=O)[O-]

Canonical_SMILES Nc1ccc(cc1)[N](=O)O

InChI 1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2

InChI_3D 1S/C6H7N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2,(H,9,10)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(9,10)/CRV:8.5/rA:16nCCCCCCNN+O-OHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;d8;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;

Duplicates ChEBI17064_t0;ChEBI17064_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17064_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17064_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17064_t0.sdf

Formula	C₆H₆N₂O₂
MW	138.13
InChIKey	TYMLOMAKGOJONV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	2.1728
PSA	75.68
MR	38.0879
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.18429
PM7_Total_Energy_ev	-1778.03032
PM7_Electronic_Energy_ev	-7922.38793
PM7_Dipole_Debye	7.60561
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	161.92
PM7_COSMO_Volue_cubic_ang	155.77
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	3.094781235097759
OPENEYE_Name	4-nitroaniline
SMILES	c1cc(ccc1N)[N+](=O)[O-]
Canonical_SMILES	Nc1ccc(cc1)[N](=O)O
InChI	1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
InChI_3D	1S/C6H7N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2,(H,9,10)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(9,10)/CRV:8.5/rA:16nCCCCCCNN+O-OHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;d8;s1;s2;s3;s4;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;
Duplicates	ChEBI17064_t0;ChEBI17064_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17064_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17064_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17064_t0.sdf