CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48642_t0 (14070)

Formula C₆H₅FN₂O₂

MW 156.12

InChIKey LLIOADBCFIXIEU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

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 -0.38

logP 2.3119

PSA 75.68

MR 38.0459

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.36325

PM7_Total_Energy_ev -2229.87716

PM7_Electronic_Energy_ev -9760.78159

PM7_Dipole_Debye 7.16577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -1.332

PM7_COSMO_Area_square_ang 168.27

PM7_COSMO_Volue_cubic_ang 163.82

PM7_Electron_Affinity_ev 1.332

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -5.2845

PM7_Electronigativity_ev 5.2845

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 3.532693263757116

OPENEYE_Name 4-fluoro-3-nitro-aniline

SMILES c1cc(c(cc1N)[N+](=O)[O-])F

Canonical_SMILES Nc1ccc(c(c1)[N](=O)O)F

InChI 1/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2

InChI_3D 1S/C6H6FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2,(H,10,11)

AuxInfo 1/0/N:1,2,3,4,6,5,11,7,8,9,10/E:(10,11)/CRV:9.5/rA:16nCCCCCCNN+O-OFHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s8;d8;s6;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-1.25,0;-.433,-1.25,0;

Duplicates ChEBI48642_t0;ChEBI48642_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48642_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48642_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48642_t0.sdf

Formula	C₆H₅FN₂O₂
MW	156.12
InChIKey	LLIOADBCFIXIEU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
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	-0.38
logP	2.3119
PSA	75.68
MR	38.0459
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.36325
PM7_Total_Energy_ev	-2229.87716
PM7_Electronic_Energy_ev	-9760.78159
PM7_Dipole_Debye	7.16577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-1.332
PM7_COSMO_Area_square_ang	168.27
PM7_COSMO_Volue_cubic_ang	163.82
PM7_Electron_Affinity_ev	1.332
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-5.2845
PM7_Electronigativity_ev	5.2845
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	3.532693263757116
OPENEYE_Name	4-fluoro-3-nitro-aniline
SMILES	c1cc(c(cc1N)[N+](=O)[O-])F
Canonical_SMILES	Nc1ccc(c(c1)[N](=O)O)F
InChI	1/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
InChI_3D	1S/C6H6FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2,(H,10,11)
AuxInfo	1/0/N:1,2,3,4,6,5,11,7,8,9,10/E:(10,11)/CRV:9.5/rA:16nCCCCCCNN+O-OFHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s8;d8;s6;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-1.25,0;-.433,-1.25,0;
Duplicates	ChEBI48642_t0;ChEBI48642_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48642_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48642_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48642_t0.sdf