CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13719_p0 (11497)

Formula C₆H₁₂N₄O₉

MW 284.18

InChIKey HWKQNAWCHQMZHK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 13

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -0.91

logP 0.4829

PSA 168.39

MR 61.422

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.16141

PM7_Total_Energy_ev -4289.20816

PM7_Electronic_Energy_ev -24366.66983

PM7_Dipole_Debye 2.43452

PM7_Point_Group C3

PM7_HOMO_Energy_ev -10.196

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 294.51

PM7_COSMO_Volue_cubic_ang 297.91

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 10.196

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -5.7315

PM7_Electronigativity_ev 5.7315

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 3.6790337383805576

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

SMILES C(CON(=O)=O)N(CCON(=O)=O)CCON(=O)=O

Canonical_SMILES O=N(=O)OCCN(CCON(=O)=O)CCON(=O)=O

InChI 1/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2

InChI_3D 1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2,3)(4,5,6)(8,9,10)(11,12,13,14,15,16)(17,18,19)/CRV:8.5,9.5,10.5/rA:31nCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;;;;d8;d8;d9;d9;d10;d10;s4s8;s5s9;s6s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-1.5,-.866,0;-1.5,.866,0;1,0,0;-2,-1.7321,0;-2,1.7321,0;-1,0,0;2.5,.866,0;-2,-3.4641,0;-3.5,2.5981,0;2,1.7321,0;3.5,.866,0;-1,-3.4641,0;-2.5,-4.3301,0;-4,1.7321,0;-4,3.4641,0;2,0,0;-2.5,-2.5981,0;-2.5,2.5981,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;-1.067,1.116,0;-1.933,.616,0;1,.5,0;1,-.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.433,1.4821,0;-1.567,1.9821,0;

Duplicates DB13719_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13719_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13719_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13719_p0.sdf

Formula	C₆H₁₂N₄O₉
MW	284.18
InChIKey	HWKQNAWCHQMZHK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	13
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-0.91
logP	0.4829
PSA	168.39
MR	61.422
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.16141
PM7_Total_Energy_ev	-4289.20816
PM7_Electronic_Energy_ev	-24366.66983
PM7_Dipole_Debye	2.43452
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-10.196
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	294.51
PM7_COSMO_Volue_cubic_ang	297.91
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	10.196
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-5.7315
PM7_Electronigativity_ev	5.7315
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	3.6790337383805576
OPENEYE_Name	2-[bis(2-nitrooxyethyl)amino]ethyl nitrate
SMILES	C(CON(=O)=O)N(CCON(=O)=O)CCON(=O)=O
Canonical_SMILES	O=N(=O)OCCN(CCON(=O)=O)CCON(=O)=O
InChI	1/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2
InChI_3D	1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2,3)(4,5,6)(8,9,10)(11,12,13,14,15,16)(17,18,19)/CRV:8.5,9.5,10.5/rA:31nCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;;;;d8;d8;d9;d9;d10;d10;s4s8;s5s9;s6s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-1.5,-.866,0;-1.5,.866,0;1,0,0;-2,-1.7321,0;-2,1.7321,0;-1,0,0;2.5,.866,0;-2,-3.4641,0;-3.5,2.5981,0;2,1.7321,0;3.5,.866,0;-1,-3.4641,0;-2.5,-4.3301,0;-4,1.7321,0;-4,3.4641,0;2,0,0;-2.5,-2.5981,0;-2.5,2.5981,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;-1.067,1.116,0;-1.933,.616,0;1,.5,0;1,-.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.433,1.4821,0;-1.567,1.9821,0;
Duplicates	DB13719_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13719_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13719_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13719_p0.sdf