CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13408_t0 (11152)

Formula C₇H₁₄N₂O₆

MW 222.2

InChIKey BLJBDLGFKNXUCB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP 2.0386

PSA 117.78

MR 50.722

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.78956

PM7_Total_Energy_ev -3185.72741

PM7_Electronic_Energy_ev -18271.64181

PM7_Dipole_Debye 4.65704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.546

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 246.93

PM7_COSMO_Volue_cubic_ang 259.27

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 11.546

PM7_Energy_Gap_ev 10.567

PM7_Global_Hardness_ev 5.2835

PM7_Global_Softness_ev 0.18926847733509983

PM7_Chemical_Potential_ev -6.2625

PM7_Electronigativity_ev 6.2625

PM7_Back_Donation_Energy_ev -1.320875

PM7_Electrophilicity_ev 3.7114513343427653

OPENEYE_Name [2-methyl-2-(nitrooxymethyl)pentyl] nitrate

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

Canonical_SMILES CCCC(CO[N](=O)O)(CO[N](=O)O)C

InChI 1/C7H14N2O6/c1-3-4-7(2,5-14-8(10)11)6-15-9(12)13/h3-6H2,1-2H3

InChI_3D 1S/C7H16N2O6/c1-3-4-7(2,5-14-8(10)11)6-15-9(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,15/E:(5,6)(8,9)(10,11,12,13)(14,15)/CRV:8.5,9.5/rA:29nCCCCCCCN+N+O-O-OOOOHHHHHHHHHHHHHH/rB:;s1;s3;;;s2s4s5s6;;;s8;s9;d8;d9;s5s8;s6s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;3,1,0;1,0,0;2,0,0;4,0,0;3,-1,0;3,0,0;5.5,-.866,0;2.134,-2.5,0;6.5,-.866,0;2.134,-3.5,0;5,-1.7321,0;1.2679,-2,0;5,0,0;3,-2,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,1,0;3.5,1,0;3,1.5,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;4,-.5,0;4,.5,0;2.5,-1,0;3.5,-1,0;

Duplicates DB13408_t0;DB13408_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13408_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13408_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13408_t0.sdf

Formula	C₇H₁₄N₂O₆
MW	222.2
InChIKey	BLJBDLGFKNXUCB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	2.0386
PSA	117.78
MR	50.722
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.78956
PM7_Total_Energy_ev	-3185.72741
PM7_Electronic_Energy_ev	-18271.64181
PM7_Dipole_Debye	4.65704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.546
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	246.93
PM7_COSMO_Volue_cubic_ang	259.27
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	11.546
PM7_Energy_Gap_ev	10.567
PM7_Global_Hardness_ev	5.2835
PM7_Global_Softness_ev	0.18926847733509983
PM7_Chemical_Potential_ev	-6.2625
PM7_Electronigativity_ev	6.2625
PM7_Back_Donation_Energy_ev	-1.320875
PM7_Electrophilicity_ev	3.7114513343427653
OPENEYE_Name	[2-methyl-2-(nitrooxymethyl)pentyl] nitrate
SMILES	CCCC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-]
Canonical_SMILES	CCCC(CO[N](=O)O)(CO[N](=O)O)C
InChI	1/C7H14N2O6/c1-3-4-7(2,5-14-8(10)11)6-15-9(12)13/h3-6H2,1-2H3
InChI_3D	1S/C7H16N2O6/c1-3-4-7(2,5-14-8(10)11)6-15-9(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,15/E:(5,6)(8,9)(10,11,12,13)(14,15)/CRV:8.5,9.5/rA:29nCCCCCCCN+N+O-O-OOOOHHHHHHHHHHHHHH/rB:;s1;s3;;;s2s4s5s6;;;s8;s9;d8;d9;s5s8;s6s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;3,1,0;1,0,0;2,0,0;4,0,0;3,-1,0;3,0,0;5.5,-.866,0;2.134,-2.5,0;6.5,-.866,0;2.134,-3.5,0;5,-1.7321,0;1.2679,-2,0;5,0,0;3,-2,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,1,0;3.5,1,0;3,1.5,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;4,-.5,0;4,.5,0;2.5,-1,0;3.5,-1,0;
Duplicates	DB13408_t0;DB13408_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13408_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13408_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13408_t0.sdf