CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09220_t0 (8873)

Formula C₈H₉N₃O₄

MW 211.18

InChIKey LBHIOVVIQHSOQN-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP 0.8252

PSA 100.88

MR 49.6497

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.04838

PM7_Total_Energy_ev -2839.79583

PM7_Electronic_Energy_ev -15160.20214

PM7_Dipole_Debye 4.21576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.315

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 231.44

PM7_COSMO_Volue_cubic_ang 234.86

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 10.315

PM7_Energy_Gap_ev 9.338

PM7_Global_Hardness_ev 4.669

PM7_Global_Softness_ev 0.21417862497322768

PM7_Chemical_Potential_ev -5.646

PM7_Electronigativity_ev 5.646

PM7_Back_Donation_Energy_ev -1.16725

PM7_Electrophilicity_ev 3.413719854358535

OPENEYE_Name 2-(pyridine-3-carbonylamino)ethyl nitrate

SMILES c1cc(cnc1)C(=O)NCCO[N+](=O)[O-]

Canonical_SMILES O[N](=O)OCCNC(=O)c1cccnc1

InChI 1/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)/f/h10H

InChI_3D 1S/C8H10N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)(H,13,14)

AuxInfo 1/1/N:1,2,3,7,8,4,5,6,9,10,11,13,12,14,15/E:(13,14)/F:m/E:m/CRV:11.5/rA:24nCCCCCCCCNNN+O-OOOHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;d3s4;s6s7;;s11;d6;d11;s8s11;s1;s2;s3;s4;s7;s7;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4648,-.0063,0;4.3301,-.5075,0;0,2.0104,0;2.5995,.495,0;6.0622,-.51,0;6.9275,-1.0113,0;1.7313,-1.0038,0;6.0636,.49,0;5.1954,-1.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;4.5808,-.0749,0;4.0795,-.9402,0;2.6003,.995,0;

Duplicates DB09220_t0;DB09220_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09220_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09220_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09220_t0.sdf

Formula	C₈H₉N₃O₄
MW	211.18
InChIKey	LBHIOVVIQHSOQN-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	0.8252
PSA	100.88
MR	49.6497
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.04838
PM7_Total_Energy_ev	-2839.79583
PM7_Electronic_Energy_ev	-15160.20214
PM7_Dipole_Debye	4.21576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.315
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	231.44
PM7_COSMO_Volue_cubic_ang	234.86
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	10.315
PM7_Energy_Gap_ev	9.338
PM7_Global_Hardness_ev	4.669
PM7_Global_Softness_ev	0.21417862497322768
PM7_Chemical_Potential_ev	-5.646
PM7_Electronigativity_ev	5.646
PM7_Back_Donation_Energy_ev	-1.16725
PM7_Electrophilicity_ev	3.413719854358535
OPENEYE_Name	2-(pyridine-3-carbonylamino)ethyl nitrate
SMILES	c1cc(cnc1)C(=O)NCCO[N+](=O)[O-]
Canonical_SMILES	O[N](=O)OCCNC(=O)c1cccnc1
InChI	1/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)/f/h10H
InChI_3D	1S/C8H10N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,7,8,4,5,6,9,10,11,13,12,14,15/E:(13,14)/F:m/E:m/CRV:11.5/rA:24nCCCCCCCCNNN+O-OOOHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;d3s4;s6s7;;s11;d6;d11;s8s11;s1;s2;s3;s4;s7;s7;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4648,-.0063,0;4.3301,-.5075,0;0,2.0104,0;2.5995,.495,0;6.0622,-.51,0;6.9275,-1.0113,0;1.7313,-1.0038,0;6.0636,.49,0;5.1954,-1.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;4.5808,-.0749,0;4.0795,-.9402,0;2.6003,.995,0;
Duplicates	DB09220_t0;DB09220_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09220_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09220_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09220_t0.sdf