CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13255_t0 (10985)

Formula C₆H₁₁N₃O₉

MW 269.17

InChIKey YZZCJYJBCUJISI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

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 -4.34

logP 1.2515

PSA 176.67

MR 53.5245

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.06975

PM7_Total_Energy_ev -4090.11725

PM7_Electronic_Energy_ev -24212.59131

PM7_Dipole_Debye 3.10054

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.85

PM7_LUMO_Energy_ev -1.403

PM7_COSMO_Area_square_ang 266.82

PM7_COSMO_Volue_cubic_ang 283.97

PM7_Electron_Affinity_ev 1.403

PM7_Ionization_Energy_ev 11.85

PM7_Energy_Gap_ev 10.447

PM7_Global_Hardness_ev 5.2235

PM7_Global_Softness_ev 0.19144251938355508

PM7_Chemical_Potential_ev -6.6265

PM7_Electronigativity_ev 6.6265

PM7_Back_Donation_Energy_ev -1.305875

PM7_Electrophilicity_ev 4.203168589068632

OPENEYE_Name 2,2-bis(nitrooxymethyl)butyl nitrate

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

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

InChI 1/C6H11N3O9/c1-2-6(3-16-7(10)11,4-17-8(12)13)5-18-9(14)15/h2-5H2,1H3

InChI_3D 1S/C6H14N3O9/c1-2-6(3-16-7(10)11,4-17-8(12)13)5-18-9(14)15/h2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,11,14,12,15,16,17,18/E:(3,4,5)(7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:7.5,8.5,9.5/rA:29nCCCCCCN+N+N+O-O-O-OOOOOOHHHHHHHHHHH/rB:s1;;;;s2s3s4s5;;;;s7;s8;s9;d7;d8;d9;s3s7;s4s8;s5s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;1,0,0;2,-1,0;2,1,0;3,0,0;2,0,0;1.134,-2.5,0;2.866,2.5,0;4.5,-.866,0;1.134,-3.5,0;2.866,3.5,0;5.5,-.866,0;.2679,-2,0;3.7321,2,0;4,-1.7321,0;2,-2,0;2,2,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;1,.5,0;1,-.5,0;1.5,-1,0;2.5,-1,0;2.5,1,0;1.5,1,0;3,-.5,0;3,.5,0;

Duplicates DB13255_t0;DB13255_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13255_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13255_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13255_t0.sdf

Formula	C₆H₁₁N₃O₉
MW	269.17
InChIKey	YZZCJYJBCUJISI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
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	-4.34
logP	1.2515
PSA	176.67
MR	53.5245
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.06975
PM7_Total_Energy_ev	-4090.11725
PM7_Electronic_Energy_ev	-24212.59131
PM7_Dipole_Debye	3.10054
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.85
PM7_LUMO_Energy_ev	-1.403
PM7_COSMO_Area_square_ang	266.82
PM7_COSMO_Volue_cubic_ang	283.97
PM7_Electron_Affinity_ev	1.403
PM7_Ionization_Energy_ev	11.85
PM7_Energy_Gap_ev	10.447
PM7_Global_Hardness_ev	5.2235
PM7_Global_Softness_ev	0.19144251938355508
PM7_Chemical_Potential_ev	-6.6265
PM7_Electronigativity_ev	6.6265
PM7_Back_Donation_Energy_ev	-1.305875
PM7_Electrophilicity_ev	4.203168589068632
OPENEYE_Name	2,2-bis(nitrooxymethyl)butyl nitrate
SMILES	CCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
Canonical_SMILES	CCC(CO[N](=O)O)(CO[N](=O)O)CO[N](=O)O
InChI	1/C6H11N3O9/c1-2-6(3-16-7(10)11,4-17-8(12)13)5-18-9(14)15/h2-5H2,1H3
InChI_3D	1S/C6H14N3O9/c1-2-6(3-16-7(10)11,4-17-8(12)13)5-18-9(14)15/h2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,11,14,12,15,16,17,18/E:(3,4,5)(7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:7.5,8.5,9.5/rA:29nCCCCCCN+N+N+O-O-O-OOOOOOHHHHHHHHHHH/rB:s1;;;;s2s3s4s5;;;;s7;s8;s9;d7;d8;d9;s3s7;s4s8;s5s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;1,0,0;2,-1,0;2,1,0;3,0,0;2,0,0;1.134,-2.5,0;2.866,2.5,0;4.5,-.866,0;1.134,-3.5,0;2.866,3.5,0;5.5,-.866,0;.2679,-2,0;3.7321,2,0;4,-1.7321,0;2,-2,0;2,2,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;1,.5,0;1,-.5,0;1.5,-1,0;2.5,-1,0;2.5,1,0;1.5,1,0;3,-.5,0;3,.5,0;
Duplicates	DB13255_t0;DB13255_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13255_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13255_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13255_t0.sdf