CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16560 (13042)

Formula C₂H₅NO₂

MW 75.07

InChIKey QQZWEECEMNQSTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.7043

PSA 38.66

MR 17.551

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.99579

PM7_Total_Energy_ev -1086.5693

PM7_Electronic_Energy_ev -3365.88292

PM7_Dipole_Debye 3.02475

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.613

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 111.77

PM7_COSMO_Volue_cubic_ang 93.4

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 10.613

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -5.879

PM7_Electronigativity_ev 5.879

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 3.650469053654415

OPENEYE_Name ethyl nitrite

SMILES CCON=O

Canonical_SMILES CCON=O

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

InChI_3D 1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3

AuxInfo 1/0/N:1,2,3,4,5/rA:10nCCNOOHHHHH/rB:s1;;d3;s2s3;s1;s1;s1;s2;s2;/rC:;0,1,0;-.866,2.5,0;-.866,3.5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;

Duplicates DB16560

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16560.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16560.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16560.sdf

Formula	C₂H₅NO₂
MW	75.07
InChIKey	QQZWEECEMNQSTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.7043
PSA	38.66
MR	17.551
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.99579
PM7_Total_Energy_ev	-1086.5693
PM7_Electronic_Energy_ev	-3365.88292
PM7_Dipole_Debye	3.02475
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.613
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	111.77
PM7_COSMO_Volue_cubic_ang	93.4
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	10.613
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-5.879
PM7_Electronigativity_ev	5.879
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	3.650469053654415
OPENEYE_Name	ethyl nitrite
SMILES	CCON=O
Canonical_SMILES	CCON=O
InChI	1/C2H5NO2/c1-2-5-3-4/h2H2,1H3
InChI_3D	1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3
AuxInfo	1/0/N:1,2,3,4,5/rA:10nCCNOOHHHHH/rB:s1;;d3;s2s3;s1;s1;s1;s2;s2;/rC:;0,1,0;-.866,2.5,0;-.866,3.5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;
Duplicates	DB16560
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16560.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16560.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16560.sdf