CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39931_t0 (12835)

Formula C₇H₇NO₂

MW 137.14

InChIKey QZYHIOPPLUPUJF-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 9.63975

PM7_Total_Energy_ev -1728.11746

PM7_Electronic_Energy_ev -7886.96018

PM7_Dipole_Debye 5.45445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.296

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 167.01

PM7_COSMO_Volue_cubic_ang 161.76

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 10.296

PM7_Energy_Gap_ev 9.012

PM7_Global_Hardness_ev 4.506

PM7_Global_Softness_ev 0.22192632046160674

PM7_Chemical_Potential_ev -5.79

PM7_Electronigativity_ev 5.79

PM7_Back_Donation_Energy_ev -1.1265

PM7_Electrophilicity_ev 3.719940079893475

OPENEYE_Name 1-methyl-3-nitro-benzene

SMILES c1cc(cc(c1)[N+](=O)[O-])C

Canonical_SMILES Cc1cccc(c1)[N](=O)O

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

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

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10/E:(9,10)/CRV:8.5/rA:17nCCCCCCCN+O-OHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s8;d8;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;

Duplicates ChEBI39931_t0;ChEBI39931_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39931_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39931_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39931_t0.sdf

Formula	C₇H₇NO₂
MW	137.14
InChIKey	QZYHIOPPLUPUJF-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	9.63975
PM7_Total_Energy_ev	-1728.11746
PM7_Electronic_Energy_ev	-7886.96018
PM7_Dipole_Debye	5.45445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.296
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	167.01
PM7_COSMO_Volue_cubic_ang	161.76
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	10.296
PM7_Energy_Gap_ev	9.012
PM7_Global_Hardness_ev	4.506
PM7_Global_Softness_ev	0.22192632046160674
PM7_Chemical_Potential_ev	-5.79
PM7_Electronigativity_ev	5.79
PM7_Back_Donation_Energy_ev	-1.1265
PM7_Electrophilicity_ev	3.719940079893475
OPENEYE_Name	1-methyl-3-nitro-benzene
SMILES	c1cc(cc(c1)[N+](=O)[O-])C
Canonical_SMILES	Cc1cccc(c1)[N](=O)O
InChI	1/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
InChI_3D	1S/C7H8NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10/E:(9,10)/CRV:8.5/rA:17nCCCCCCCN+O-OHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s8;d8;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;
Duplicates	ChEBI39931_t0;ChEBI39931_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39931_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39931_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39931_t0.sdf