CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18921_t0 (7069)

Formula C₃H₆N₂O₇

MW 182.09

InChIKey ASIGVDLTBLZXNC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.1

logP -0.4069

PSA 138.01

MR 32.9158

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.83256

PM7_Total_Energy_ev -2880.9774

PM7_Electronic_Energy_ev -12798.47894

PM7_Dipole_Debye 1.94819

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.534

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 191.55

PM7_COSMO_Volue_cubic_ang 181.78

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 11.534

PM7_Energy_Gap_ev 10.147

PM7_Global_Hardness_ev 5.0735

PM7_Global_Softness_ev 0.19710259189908347

PM7_Chemical_Potential_ev -6.4605

PM7_Electronigativity_ev 6.4605

PM7_Back_Donation_Energy_ev -1.268375

PM7_Electrophilicity_ev 4.113339928057554

OPENEYE_Name (2-hydroxy-3-nitrooxy-propyl) nitrate

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

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

InChI 1/C3H6N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2

InChI_3D 1S/C3H8N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)

AuxInfo 1/0/N:1,2,3,4,5,10,6,8,7,9,11,12/E:(1,2)(4,5)(7,8,9,10)(11,12)/CRV:4.5,5.5/rA:18nCCCN+N+O-O-OOOOOHHHHHH/rB:;s1s2;;;s4;s5;d4;d5;s3;s1s4;s2s5;s1;s1;s2;s2;s3;s10;/rC:;2,0,0;1,0,0;-1.5,-.866,0;3.5,.866,0;-2.5,-.866,0;4.5,.866,0;-1,-1.7321,0;3,1.7321,0;1,1,0;-1,0,0;3,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;.567,1.25,0;

Duplicates ChEBI18921_t0;ChEBI18921_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18921_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18921_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18921_t0.sdf

Formula	C₃H₆N₂O₇
MW	182.09
InChIKey	ASIGVDLTBLZXNC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.1
logP	-0.4069
PSA	138.01
MR	32.9158
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.83256
PM7_Total_Energy_ev	-2880.9774
PM7_Electronic_Energy_ev	-12798.47894
PM7_Dipole_Debye	1.94819
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.534
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	191.55
PM7_COSMO_Volue_cubic_ang	181.78
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	11.534
PM7_Energy_Gap_ev	10.147
PM7_Global_Hardness_ev	5.0735
PM7_Global_Softness_ev	0.19710259189908347
PM7_Chemical_Potential_ev	-6.4605
PM7_Electronigativity_ev	6.4605
PM7_Back_Donation_Energy_ev	-1.268375
PM7_Electrophilicity_ev	4.113339928057554
OPENEYE_Name	(2-hydroxy-3-nitrooxy-propyl) nitrate
SMILES	C(C(CO[N+](=O)[O-])O)O[N+](=O)[O-]
Canonical_SMILES	OC(CO[N](=O)O)CO[N](=O)O
InChI	1/C3H6N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2
InChI_3D	1S/C3H8N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)
AuxInfo	1/0/N:1,2,3,4,5,10,6,8,7,9,11,12/E:(1,2)(4,5)(7,8,9,10)(11,12)/CRV:4.5,5.5/rA:18nCCCN+N+O-O-OOOOOHHHHHH/rB:;s1s2;;;s4;s5;d4;d5;s3;s1s4;s2s5;s1;s1;s2;s2;s3;s10;/rC:;2,0,0;1,0,0;-1.5,-.866,0;3.5,.866,0;-2.5,-.866,0;4.5,.866,0;-1,-1.7321,0;3,1.7321,0;1,1,0;-1,0,0;3,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;.567,1.25,0;
Duplicates	ChEBI18921_t0;ChEBI18921_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18921_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18921_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18921_t0.sdf