CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13585_p0_t1 (11351)

Formula C₂H₇N₂O₃

MW 107.09

InChIKey KZTZJUQNSSLNAG-YNPWPCAQNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.89

logP -1.0402

PSA 82.69

MR 24.8831

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.05345

PM7_Total_Energy_ev -1587.43438

PM7_Electronic_Energy_ev -6110.88215

PM7_Dipole_Debye 13.19682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.234

PM7_LUMO_Energy_ev -4.783

PM7_COSMO_Area_square_ang 135.9

PM7_COSMO_Volue_cubic_ang 120.93

PM7_Electron_Affinity_ev 4.783

PM7_Ionization_Energy_ev 15.234

PM7_Energy_Gap_ev 10.451

PM7_Global_Hardness_ev 5.2255

PM7_Global_Softness_ev 0.1913692469620132

PM7_Chemical_Potential_ev -10.0085

PM7_Electronigativity_ev 10.0085

PM7_Back_Donation_Energy_ev -1.306375

PM7_Electrophilicity_ev 9.584735647306477

OPENEYE_Name 2-nitrooxyethylammonium

SMILES C(CON(=O)=O)[NH3+]

Canonical_SMILES [NH3+]CCON(=O)=O

InChI 1/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2/p+1/fC2H7N2O3/h3H/q+1

InChI_3D 1S/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2/p+1

AuxInfo 1/1/N:1,2,4,3,5,6,7/E:(5,6)/F:m/E:m/CRV:4.5/rA:14nCCNN+OOOHHHHHHH/rB:s1;;s1;d3;d3;s2s3;s1;s1;s2;s2;s4;s4;s4;/rC:;-1,0,0;-2.5,-.866,0;1,0,0;-2,-1.7321,0;-3.5,-.866,0;-2,0,0;0,-.5,0;0,.5,0;-1,-.5,0;-1,.5,0;1,.5,0;1.5,0,0;1,-.5,0;

Duplicates DB13585_p0_t1;DB13585_p7_t0;DB13585_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13585_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13585_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13585_p0_t1.sdf

Formula	C₂H₇N₂O₃
MW	107.09
InChIKey	KZTZJUQNSSLNAG-YNPWPCAQNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.89
logP	-1.0402
PSA	82.69
MR	24.8831
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.05345
PM7_Total_Energy_ev	-1587.43438
PM7_Electronic_Energy_ev	-6110.88215
PM7_Dipole_Debye	13.19682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.234
PM7_LUMO_Energy_ev	-4.783
PM7_COSMO_Area_square_ang	135.9
PM7_COSMO_Volue_cubic_ang	120.93
PM7_Electron_Affinity_ev	4.783
PM7_Ionization_Energy_ev	15.234
PM7_Energy_Gap_ev	10.451
PM7_Global_Hardness_ev	5.2255
PM7_Global_Softness_ev	0.1913692469620132
PM7_Chemical_Potential_ev	-10.0085
PM7_Electronigativity_ev	10.0085
PM7_Back_Donation_Energy_ev	-1.306375
PM7_Electrophilicity_ev	9.584735647306477
OPENEYE_Name	2-nitrooxyethylammonium
SMILES	C(CON(=O)=O)[NH3+]
Canonical_SMILES	[NH3+]CCON(=O)=O
InChI	1/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2/p+1/fC2H7N2O3/h3H/q+1
InChI_3D	1S/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2/p+1
AuxInfo	1/1/N:1,2,4,3,5,6,7/E:(5,6)/F:m/E:m/CRV:4.5/rA:14nCCNN+OOOHHHHHHH/rB:s1;;s1;d3;d3;s2s3;s1;s1;s2;s2;s4;s4;s4;/rC:;-1,0,0;-2.5,-.866,0;1,0,0;-2,-1.7321,0;-3.5,-.866,0;-2,0,0;0,-.5,0;0,.5,0;-1,-.5,0;-1,.5,0;1,.5,0;1.5,0,0;1,-.5,0;
Duplicates	DB13585_p0_t1;DB13585_p7_t0;DB13585_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13585_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13585_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13585_p0_t1.sdf