CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16037_t0 (5357)

Formula C₃H₇NO₂

MW 89.09

InChIKey FGLBSLMDCBOPQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

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 -0.44

logP 1.0861

PSA 49.66

MR 23.0595

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.7416

PM7_Total_Energy_ev -1237.39314

PM7_Electronic_Energy_ev -4609.34786

PM7_Dipole_Debye 4.41277

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.782

PM7_LUMO_Energy_ev -0.129

PM7_COSMO_Area_square_ang 124.14

PM7_COSMO_Volue_cubic_ang 113.59

PM7_Electron_Affinity_ev 0.129

PM7_Ionization_Energy_ev 10.782

PM7_Energy_Gap_ev 10.653

PM7_Global_Hardness_ev 5.3265

PM7_Global_Softness_ev 0.18774054257016803

PM7_Chemical_Potential_ev -5.4555

PM7_Electronigativity_ev 5.4555

PM7_Back_Donation_Energy_ev -1.331625

PM7_Electrophilicity_ev 2.793812095184455

OPENEYE_Name 2-nitropropane

SMILES CC(C)[N+](=O)[O-]

Canonical_SMILES CC([N](=O)O)C

InChI 1/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3

InChI_3D 1S/C3H8NO2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(5,6)/CRV:4.5/rA:13nCCCN+O-OHHHHHHH/rB:;s1s2;s3;s4;d4;s1;s1;s1;s2;s2;s2;s3;/rC:;0,2,0;0,1,0;-1,1,0;-1.5,.134,0;-1.5,1.866,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;.5,1,0;

Duplicates ChEBI16037_t0;ChEBI16037_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16037_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16037_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16037_t0.sdf

Formula	C₃H₇NO₂
MW	89.09
InChIKey	FGLBSLMDCBOPQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
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	-0.44
logP	1.0861
PSA	49.66
MR	23.0595
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.7416
PM7_Total_Energy_ev	-1237.39314
PM7_Electronic_Energy_ev	-4609.34786
PM7_Dipole_Debye	4.41277
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.782
PM7_LUMO_Energy_ev	-0.129
PM7_COSMO_Area_square_ang	124.14
PM7_COSMO_Volue_cubic_ang	113.59
PM7_Electron_Affinity_ev	0.129
PM7_Ionization_Energy_ev	10.782
PM7_Energy_Gap_ev	10.653
PM7_Global_Hardness_ev	5.3265
PM7_Global_Softness_ev	0.18774054257016803
PM7_Chemical_Potential_ev	-5.4555
PM7_Electronigativity_ev	5.4555
PM7_Back_Donation_Energy_ev	-1.331625
PM7_Electrophilicity_ev	2.793812095184455
OPENEYE_Name	2-nitropropane
SMILES	CC(C)[N+](=O)[O-]
Canonical_SMILES	CC([N](=O)O)C
InChI	1/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
InChI_3D	1S/C3H8NO2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(5,6)/CRV:4.5/rA:13nCCCN+O-OHHHHHHH/rB:;s1s2;s3;s4;d4;s1;s1;s1;s2;s2;s2;s3;/rC:;0,2,0;0,1,0;-1,1,0;-1.5,.134,0;-1.5,1.866,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;.5,1,0;
Duplicates	ChEBI16037_t0;ChEBI16037_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16037_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16037_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16037_t0.sdf