CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06154_t0 (5677)

Formula C₅H₈N₄O₁₂

MW 316.14

InChIKey TZRXHJWUDPFEEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 16

HB_Donor 0

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 16

Lipinski_Violations 1

XLogP3 0

XLogP -7.29

logP 0.4644

PSA 235.56

MR 56.327

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.20963

PM7_Total_Energy_ev -4994.56158

PM7_Electronic_Energy_ev -30569.42309

PM7_Dipole_Debye 0.00244

PM7_Point_Group D2d

PM7_HOMO_Energy_ev -12.122

PM7_LUMO_Energy_ev -1.657

PM7_COSMO_Area_square_ang 293.49

PM7_COSMO_Volue_cubic_ang 305.15

PM7_Electron_Affinity_ev 1.657

PM7_Ionization_Energy_ev 12.122

PM7_Energy_Gap_ev 10.465

PM7_Global_Hardness_ev 5.2325

PM7_Global_Softness_ev 0.19111323459149546

PM7_Chemical_Potential_ev -6.8895

PM7_Electronigativity_ev 6.8895

PM7_Back_Donation_Energy_ev -1.308125

PM7_Electrophilicity_ev 4.535614930721453

OPENEYE_Name [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate

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

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

InChI 1/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2

InChI_3D 1S/C5H12N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,14,11,15,12,16,13,17,18,19,20,21/E:(1,2,3,4)(6,7,8,9)(10,11,12,13,14,15,16,17)(18,19,20,21)/CRV:6.5,7.5,8.5,9.5/rA:29nCCCCCN+N+N+N+O-O-O-O-OOOOOOOOHHHHHHHH/rB:;;;s1s2s3s4;;;;;s6;s7;s8;s9;d6;d7;d8;d9;s1s6;s2s7;s3s8;s4s9;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;-1,-1,0;-1,1,0;-2,0,0;-1,0,0;1.5,.866,0;-.134,-2.5,0;-1.866,2.5,0;-3.5,-.866,0;2.5,.866,0;-.134,-3.5,0;-1.866,3.5,0;-4.5,-.866,0;1,1.7321,0;.7321,-2,0;-2.7321,2,0;-3,-1.7321,0;1,0,0;-1,-2,0;-1,2,0;-3,0,0;0,-.5,0;0,.5,0;-.5,-1,0;-1.5,-1,0;-1.5,1,0;-.5,1,0;-2,-.5,0;-2,.5,0;

Duplicates DB06154_t0;DB06154_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06154_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06154_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06154_t0.sdf

Formula	C₅H₈N₄O₁₂
MW	316.14
InChIKey	TZRXHJWUDPFEEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	16
HB_Donor	0
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	16
Lipinski_Violations	1
XLogP3	0
XLogP	-7.29
logP	0.4644
PSA	235.56
MR	56.327
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.20963
PM7_Total_Energy_ev	-4994.56158
PM7_Electronic_Energy_ev	-30569.42309
PM7_Dipole_Debye	0.00244
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	-12.122
PM7_LUMO_Energy_ev	-1.657
PM7_COSMO_Area_square_ang	293.49
PM7_COSMO_Volue_cubic_ang	305.15
PM7_Electron_Affinity_ev	1.657
PM7_Ionization_Energy_ev	12.122
PM7_Energy_Gap_ev	10.465
PM7_Global_Hardness_ev	5.2325
PM7_Global_Softness_ev	0.19111323459149546
PM7_Chemical_Potential_ev	-6.8895
PM7_Electronigativity_ev	6.8895
PM7_Back_Donation_Energy_ev	-1.308125
PM7_Electrophilicity_ev	4.535614930721453
OPENEYE_Name	[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate
SMILES	C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]
Canonical_SMILES	O[N](=O)OCC(CO[N](=O)O)(CO[N](=O)O)CO[N](=O)O
InChI	1/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2
InChI_3D	1S/C5H12N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,14,11,15,12,16,13,17,18,19,20,21/E:(1,2,3,4)(6,7,8,9)(10,11,12,13,14,15,16,17)(18,19,20,21)/CRV:6.5,7.5,8.5,9.5/rA:29nCCCCCN+N+N+N+O-O-O-O-OOOOOOOOHHHHHHHH/rB:;;;s1s2s3s4;;;;;s6;s7;s8;s9;d6;d7;d8;d9;s1s6;s2s7;s3s8;s4s9;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;-1,-1,0;-1,1,0;-2,0,0;-1,0,0;1.5,.866,0;-.134,-2.5,0;-1.866,2.5,0;-3.5,-.866,0;2.5,.866,0;-.134,-3.5,0;-1.866,3.5,0;-4.5,-.866,0;1,1.7321,0;.7321,-2,0;-2.7321,2,0;-3,-1.7321,0;1,0,0;-1,-2,0;-1,2,0;-3,0,0;0,-.5,0;0,.5,0;-.5,-1,0;-1.5,-1,0;-1.5,1,0;-.5,1,0;-2,-.5,0;-2,.5,0;
Duplicates	DB06154_t0;DB06154_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06154_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06154_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06154_t0.sdf