CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16268_t0 (5507)

Formula C₂H₅NO₂

MW 75.07

InChIKey MCSAJNNLRCFZED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 2

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 -0.97

logP 0.6976

PSA 49.66

MR 18.2525

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.21196

PM7_Total_Energy_ev -1087.36446

PM7_Electronic_Energy_ev -3499.68012

PM7_Dipole_Debye 4.179

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.968

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 106.96

PM7_COSMO_Volue_cubic_ang 91.49

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 10.968

PM7_Energy_Gap_ev 10.741

PM7_Global_Hardness_ev 5.3705

PM7_Global_Softness_ev 0.18620240201098595

PM7_Chemical_Potential_ev -5.5975

PM7_Electronigativity_ev 5.5975

PM7_Back_Donation_Energy_ev -1.342625

PM7_Electrophilicity_ev 2.917047411786612

OPENEYE_Name 1-nitroethane

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

Canonical_SMILES CC[N](=O)O

InChI 1/C2H5NO2/c1-2-3(4)5/h2H2,1H3

InChI_3D 1S/C2H6NO2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

AuxInfo 1/0/N:1,2,3,4,5/E:(4,5)/CRV:3.5/rA:10nCCN+O-OHHHHH/rB:s1;s2;s3;d3;s1;s1;s1;s2;s2;/rC:;0,1,0;0,2,0;-.866,2.5,0;.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;

Duplicates ChEBI16268_t0;ChEBI16268_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16268_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16268_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16268_t0.sdf

Formula	C₂H₅NO₂
MW	75.07
InChIKey	MCSAJNNLRCFZED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	2
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	-0.97
logP	0.6976
PSA	49.66
MR	18.2525
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.21196
PM7_Total_Energy_ev	-1087.36446
PM7_Electronic_Energy_ev	-3499.68012
PM7_Dipole_Debye	4.179
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.968
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	106.96
PM7_COSMO_Volue_cubic_ang	91.49
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	10.968
PM7_Energy_Gap_ev	10.741
PM7_Global_Hardness_ev	5.3705
PM7_Global_Softness_ev	0.18620240201098595
PM7_Chemical_Potential_ev	-5.5975
PM7_Electronigativity_ev	5.5975
PM7_Back_Donation_Energy_ev	-1.342625
PM7_Electrophilicity_ev	2.917047411786612
OPENEYE_Name	1-nitroethane
SMILES	CC[N+](=O)[O-]
Canonical_SMILES	CC[N](=O)O
InChI	1/C2H5NO2/c1-2-3(4)5/h2H2,1H3
InChI_3D	1S/C2H6NO2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
AuxInfo	1/0/N:1,2,3,4,5/E:(4,5)/CRV:3.5/rA:10nCCN+O-OHHHHH/rB:s1;s2;s3;d3;s1;s1;s1;s2;s2;/rC:;0,1,0;0,2,0;-.866,2.5,0;.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;
Duplicates	ChEBI16268_t0;ChEBI16268_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16268_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16268_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16268_t0.sdf