CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13637_p0_t0 (11412)

Formula C₁₀H₂₀N₆O₁₂

MW 416.3

InChIKey DLDKCSIJFIPYRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 18

HB_Donor 0

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 18

Lipinski_Violations 1

XLogP3 0

XLogP -7.81

logP 0.082

PSA 242.04

MR 86.414

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.84016

PM7_Total_Energy_ev -6142.58186

PM7_Electronic_Energy_ev -43092.23926

PM7_Dipole_Debye 2.86584

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.016

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 423.95

PM7_COSMO_Volue_cubic_ang 450.16

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 10.016

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -5.6215

PM7_Electronigativity_ev 5.6215

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 3.5955469621117304

OPENEYE_Name 2-[2-[bis(2-nitrooxyethyl)amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate

SMILES C(CN(CCO[N+](=O)[O-])CCO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-]

Canonical_SMILES O[N](=O)OCCN(CCO[N](=O)O)CCN(CCO[N](=O)O)CCO[N](=O)O

InChI 1/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2

InChI_3D 1S/C10H24N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,21,18,22,19,23,20,24,25,26,27,28/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28)/CRV:13.5,14.5,15.5,16.5/rA:48nCCCCCCCCCCNNN+N+N+N+O-O-O-O-OOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s5;s6;s1s3s4;s2s5s6;;;;;s13;s14;s15;s16;d13;d14;d15;d16;s7s13;s8s14;s9s15;s10s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;-1.5,-.866,0;-1.5,.866,0;2.5,.866,0;2.5,-.866,0;-2,-1.7321,0;-2,1.7321,0;3,1.7321,0;3,-1.7321,0;-1,0,0;2,0,0;-2,-3.4641,0;-3.5,2.5981,0;3,3.4641,0;4.5,-2.5981,0;-2.5,-4.3301,0;-4,3.4641,0;3.5,4.3301,0;5,-3.4641,0;-1,-3.4641,0;-4,1.7321,0;2,3.4641,0;5,-1.7321,0;-2.5,-2.5981,0;-2.5,2.5981,0;3.5,2.5981,0;3.5,-2.5981,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.933,-.616,0;-1.067,-1.116,0;-1.067,1.116,0;-1.933,.616,0;2.933,.616,0;2.067,1.116,0;2.067,-1.116,0;2.933,-.616,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.433,1.4821,0;-1.567,1.9821,0;2.567,1.9821,0;3.433,1.4821,0;3.433,-1.4821,0;2.567,-1.9821,0;

Duplicates DB13637_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13637_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13637_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13637_p0_t0.sdf

Formula	C₁₀H₂₀N₆O₁₂
MW	416.3
InChIKey	DLDKCSIJFIPYRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	18
HB_Donor	0
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	18
Lipinski_Violations	1
XLogP3	0
XLogP	-7.81
logP	0.082
PSA	242.04
MR	86.414
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.84016
PM7_Total_Energy_ev	-6142.58186
PM7_Electronic_Energy_ev	-43092.23926
PM7_Dipole_Debye	2.86584
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.016
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	423.95
PM7_COSMO_Volue_cubic_ang	450.16
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	10.016
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-5.6215
PM7_Electronigativity_ev	5.6215
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	3.5955469621117304
OPENEYE_Name	2-[2-[bis(2-nitrooxyethyl)amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate
SMILES	C(CN(CCO[N+](=O)[O-])CCO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
Canonical_SMILES	O[N](=O)OCCN(CCO[N](=O)O)CCN(CCO[N](=O)O)CCO[N](=O)O
InChI	1/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2
InChI_3D	1S/C10H24N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,21,18,22,19,23,20,24,25,26,27,28/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28)/CRV:13.5,14.5,15.5,16.5/rA:48nCCCCCCCCCCNNN+N+N+N+O-O-O-O-OOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s5;s6;s1s3s4;s2s5s6;;;;;s13;s14;s15;s16;d13;d14;d15;d16;s7s13;s8s14;s9s15;s10s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;-1.5,-.866,0;-1.5,.866,0;2.5,.866,0;2.5,-.866,0;-2,-1.7321,0;-2,1.7321,0;3,1.7321,0;3,-1.7321,0;-1,0,0;2,0,0;-2,-3.4641,0;-3.5,2.5981,0;3,3.4641,0;4.5,-2.5981,0;-2.5,-4.3301,0;-4,3.4641,0;3.5,4.3301,0;5,-3.4641,0;-1,-3.4641,0;-4,1.7321,0;2,3.4641,0;5,-1.7321,0;-2.5,-2.5981,0;-2.5,2.5981,0;3.5,2.5981,0;3.5,-2.5981,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.933,-.616,0;-1.067,-1.116,0;-1.067,1.116,0;-1.933,.616,0;2.933,.616,0;2.067,1.116,0;2.067,-1.116,0;2.933,-.616,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.433,1.4821,0;-1.567,1.9821,0;2.567,1.9821,0;3.433,1.4821,0;3.433,-1.4821,0;2.567,-1.9821,0;
Duplicates	DB13637_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13637_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13637_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13637_p0_t0.sdf