CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13585_p0_t0 (11350)

Formula C₂H₆N₂O₃

MW 106.08

InChIKey KZTZJUQNSSLNAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.5

logP 0.2683

PSA 84.91

MR 22.0449

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.91023

PM7_Total_Energy_ev -1580.88098

PM7_Electronic_Energy_ev -5827.70763

PM7_Dipole_Debye 3.59515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.163

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 135.19

PM7_COSMO_Volue_cubic_ang 119.04

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 10.163

PM7_Energy_Gap_ev 9.246

PM7_Global_Hardness_ev 4.623

PM7_Global_Softness_ev 0.2163097555699762

PM7_Chemical_Potential_ev -5.54

PM7_Electronigativity_ev 5.54

PM7_Back_Donation_Energy_ev -1.15575

PM7_Electrophilicity_ev 3.319446247025741

OPENEYE_Name 2-aminoethyl nitrate

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

Canonical_SMILES NCCO[N](=O)O

InChI 1/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2

InChI_3D 1S/C2H7N2O3/c3-1-2-7-4(5)6/h1-3H2,(H,5,6)

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(5,6)/CRV:4.5/rA:13nCCNN+O-OOHHHHHH/rB:s1;s1;;s4;d4;s2s4;s1;s1;s2;s2;s3;s3;/rC:;1,0,0;-1,0,0;2.5,.866,0;3.5,.866,0;2,1.7321,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;

Duplicates DB13585_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13585_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13585_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13585_p0_t0.sdf

Formula	C₂H₆N₂O₃
MW	106.08
InChIKey	KZTZJUQNSSLNAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.5
logP	0.2683
PSA	84.91
MR	22.0449
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.91023
PM7_Total_Energy_ev	-1580.88098
PM7_Electronic_Energy_ev	-5827.70763
PM7_Dipole_Debye	3.59515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.163
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	135.19
PM7_COSMO_Volue_cubic_ang	119.04
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	10.163
PM7_Energy_Gap_ev	9.246
PM7_Global_Hardness_ev	4.623
PM7_Global_Softness_ev	0.2163097555699762
PM7_Chemical_Potential_ev	-5.54
PM7_Electronigativity_ev	5.54
PM7_Back_Donation_Energy_ev	-1.15575
PM7_Electrophilicity_ev	3.319446247025741
OPENEYE_Name	2-aminoethyl nitrate
SMILES	C(CO[N+](=O)[O-])N
Canonical_SMILES	NCCO[N](=O)O
InChI	1/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2
InChI_3D	1S/C2H7N2O3/c3-1-2-7-4(5)6/h1-3H2,(H,5,6)
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(5,6)/CRV:4.5/rA:13nCCNN+O-OOHHHHHH/rB:s1;s1;;s4;d4;s2s4;s1;s1;s2;s2;s3;s3;/rC:;1,0,0;-1,0,0;2.5,.866,0;3.5,.866,0;2,1.7321,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;
Duplicates	DB13585_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13585_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13585_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13585_p0_t0.sdf