CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18898_s0_t0 (7066)

Formula C₃H₆N₂O₇

MW 182.09

InChIKey GFVHBTOOPNJKLV-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 1

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 -93.05384

PM7_Total_Energy_ev -2880.96586

PM7_Electronic_Energy_ev -13287.26864

PM7_Dipole_Debye 3.81083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.403

PM7_LUMO_Energy_ev -1.248

PM7_COSMO_Area_square_ang 188.85

PM7_COSMO_Volue_cubic_ang 181.67

PM7_Electron_Affinity_ev 1.248

PM7_Ionization_Energy_ev 11.403

PM7_Energy_Gap_ev 10.155

PM7_Global_Hardness_ev 5.0775

PM7_Global_Softness_ev 0.19694731659281142

PM7_Chemical_Potential_ev -6.3255

PM7_Electronigativity_ev 6.3255

PM7_Back_Donation_Energy_ev -1.269375

PM7_Electrophilicity_ev 3.940123116691285

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-nitrooxy-ethyl] nitrate

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

Canonical_SMILES OC[C@H](O[N](=O)O)CO[N](=O)O

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

InChI_3D 1S/C3H8N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,10,6,8,7,9,11,12/E:(7,8)(9,10)/CRV:4.5,5.5/rA:18cCCCN+N+O-O-OOOOOHHHHHH/rB:;s1s2;;;s4;s5;d4;d5;s1;s2s4;s3s5;s1;s1;s2;s2;s3;s10;/rC:;2,0,0;1,0,0;3.5,.866,0;.134,1.5,0;4.5,.866,0;.134,2.5,0;3,1.7321,0;-.7321,1,0;-1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;

Duplicates ChEBI18898_s0_t0;ChEBI18898_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18898_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18898_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18898_s0_t0.sdf

Formula	C₃H₆N₂O₇
MW	182.09
InChIKey	GFVHBTOOPNJKLV-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	1
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	-93.05384
PM7_Total_Energy_ev	-2880.96586
PM7_Electronic_Energy_ev	-13287.26864
PM7_Dipole_Debye	3.81083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.403
PM7_LUMO_Energy_ev	-1.248
PM7_COSMO_Area_square_ang	188.85
PM7_COSMO_Volue_cubic_ang	181.67
PM7_Electron_Affinity_ev	1.248
PM7_Ionization_Energy_ev	11.403
PM7_Energy_Gap_ev	10.155
PM7_Global_Hardness_ev	5.0775
PM7_Global_Softness_ev	0.19694731659281142
PM7_Chemical_Potential_ev	-6.3255
PM7_Electronigativity_ev	6.3255
PM7_Back_Donation_Energy_ev	-1.269375
PM7_Electrophilicity_ev	3.940123116691285
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-nitrooxy-ethyl] nitrate
SMILES	C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O
Canonical_SMILES	OC[C@H](O[N](=O)O)CO[N](=O)O
InChI	1/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2
InChI_3D	1S/C3H8N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,10,6,8,7,9,11,12/E:(7,8)(9,10)/CRV:4.5,5.5/rA:18cCCCN+N+O-O-OOOOOHHHHHH/rB:;s1s2;;;s4;s5;d4;d5;s1;s2s4;s3s5;s1;s1;s2;s2;s3;s10;/rC:;2,0,0;1,0,0;3.5,.866,0;.134,1.5,0;4.5,.866,0;.134,2.5,0;3,1.7321,0;-.7321,1,0;-1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;
Duplicates	ChEBI18898_s0_t0;ChEBI18898_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18898_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18898_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18898_s0_t0.sdf