CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35227_t0 (11495)

Formula C₇H₇NO₂

MW 137.14

InChIKey ZPTVNYMJQHSSEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 2.3178

PSA 49.66

MR 38.6495

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.00794

PM7_Total_Energy_ev -1728.14661

PM7_Electronic_Energy_ev -7854.8262

PM7_Dipole_Debye 5.88057

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.384

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 166.88

PM7_COSMO_Volue_cubic_ang 161.61

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 10.384

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -5.802

PM7_Electronigativity_ev 5.802

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 3.6734181580096026

OPENEYE_Name 1-methyl-4-nitro-benzene

SMILES c1cc(ccc1C)[N+](=O)[O-]

Canonical_SMILES Cc1ccc(cc1)[N](=O)O

InChI 1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3

InChI_3D 1S/C7H8NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10/E:(2,3)(4,5)(9,10)/CRV:8.5/rA:17nCCCCCCCN+O-OHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;d8;s1;s2;s3;s4;s7;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;.5,-1,0;0,-1.5,0;-.5,-1,0;

Duplicates ChEBI35227_t0;ChEBI35227_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35227_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35227_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35227_t0.sdf

Formula	C₇H₇NO₂
MW	137.14
InChIKey	ZPTVNYMJQHSSEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	2.3178
PSA	49.66
MR	38.6495
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.00794
PM7_Total_Energy_ev	-1728.14661
PM7_Electronic_Energy_ev	-7854.8262
PM7_Dipole_Debye	5.88057
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.384
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	166.88
PM7_COSMO_Volue_cubic_ang	161.61
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	10.384
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-5.802
PM7_Electronigativity_ev	5.802
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	3.6734181580096026
OPENEYE_Name	1-methyl-4-nitro-benzene
SMILES	c1cc(ccc1C)[N+](=O)[O-]
Canonical_SMILES	Cc1ccc(cc1)[N](=O)O
InChI	1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChI_3D	1S/C7H8NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10/E:(2,3)(4,5)(9,10)/CRV:8.5/rA:17nCCCCCCCN+O-OHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;d8;s1;s2;s3;s4;s7;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;.5,-1,0;0,-1.5,0;-.5,-1,0;
Duplicates	ChEBI35227_t0;ChEBI35227_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35227_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35227_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35227_t0.sdf