CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00727_t0 (811)

Formula C₃H₅N₃O₉

MW 227.09

InChIKey SNIOPGDIGTZGOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -5.16

logP 0.2237

PSA 176.67

MR 39.3635

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.54638

PM7_Total_Energy_ev -3640.28127

PM7_Electronic_Energy_ev -18133.50317

PM7_Dipole_Debye 2.36556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.997

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 220.31

PM7_COSMO_Volue_cubic_ang 214.83

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 11.997

PM7_Energy_Gap_ev 10.528

PM7_Global_Hardness_ev 5.264

PM7_Global_Softness_ev 0.1899696048632219

PM7_Chemical_Potential_ev -6.733

PM7_Electronigativity_ev 6.733

PM7_Back_Donation_Energy_ev -1.316

PM7_Electrophilicity_ev 4.305973499240122

OPENEYE_Name 2,3-dinitrooxypropyl nitrate

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

Canonical_SMILES O[N](=O)OC(CO[N](=O)O)CO[N](=O)O

InChI 1/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2

InChI_3D 1S/C3H8N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,11,9,12,13,14,15/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:4.5,5.5,6.5/rA:20nCCCN+N+N+O-O-O-OOOOOOHHHHH/rB:;s1s2;;;;s4;s5;s6;d4;d5;d6;s1s4;s2s5;s3s6;s1;s1;s2;s2;s3;/rC:;2,0,0;1,0,0;-1.5,-.866,0;3.5,.866,0;.134,1.5,0;-2.5,-.866,0;4.5,.866,0;.134,2.5,0;-1,-1.7321,0;3,1.7321,0;-.7321,1,0;-1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;

Duplicates DB00727_t0;DB00727_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00727_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00727_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00727_t0.sdf

Formula	C₃H₅N₃O₉
MW	227.09
InChIKey	SNIOPGDIGTZGOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-5.16
logP	0.2237
PSA	176.67
MR	39.3635
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.54638
PM7_Total_Energy_ev	-3640.28127
PM7_Electronic_Energy_ev	-18133.50317
PM7_Dipole_Debye	2.36556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.997
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	220.31
PM7_COSMO_Volue_cubic_ang	214.83
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	11.997
PM7_Energy_Gap_ev	10.528
PM7_Global_Hardness_ev	5.264
PM7_Global_Softness_ev	0.1899696048632219
PM7_Chemical_Potential_ev	-6.733
PM7_Electronigativity_ev	6.733
PM7_Back_Donation_Energy_ev	-1.316
PM7_Electrophilicity_ev	4.305973499240122
OPENEYE_Name	2,3-dinitrooxypropyl nitrate
SMILES	C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
Canonical_SMILES	O[N](=O)OC(CO[N](=O)O)CO[N](=O)O
InChI	1/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
InChI_3D	1S/C3H8N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,11,9,12,13,14,15/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:4.5,5.5,6.5/rA:20nCCCN+N+N+O-O-O-OOOOOOHHHHH/rB:;s1s2;;;;s4;s5;s6;d4;d5;d6;s1s4;s2s5;s3s6;s1;s1;s2;s2;s3;/rC:;2,0,0;1,0,0;-1.5,-.866,0;3.5,.866,0;.134,1.5,0;-2.5,-.866,0;4.5,.866,0;.134,2.5,0;-1,-1.7321,0;3,1.7321,0;-.7321,1,0;-1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;
Duplicates	DB00727_t0;DB00727_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00727_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00727_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00727_t0.sdf