CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189161_t0 (103413)

Formula C₄N₄O₂

MW 136.07

InChIKey VTSBIKDWXIRAAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP -0.26214

PSA 98.77

MR 25.8727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.25289

PM7_Total_Energy_ev -1820.04763

PM7_Electronic_Energy_ev -7155.05692

PM7_Dipole_Debye 2.54652

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.087

PM7_LUMO_Energy_ev -2.296

PM7_COSMO_Area_square_ang 153.3

PM7_COSMO_Volue_cubic_ang 141.92

PM7_Electron_Affinity_ev 2.296

PM7_Ionization_Energy_ev 11.087

PM7_Energy_Gap_ev 8.791

PM7_Global_Hardness_ev 4.3955

PM7_Global_Softness_ev 0.22750540325332727

PM7_Chemical_Potential_ev -6.6915

PM7_Electronigativity_ev 6.6915

PM7_Back_Donation_Energy_ev -1.098875

PM7_Electrophilicity_ev 5.093410561938346

OPENEYE_Name 2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarbonitrile

SMILES C(#N)c1c([n+](on1)[O-])C#N

Canonical_SMILES N#Cc1c(C#N)non1O

InChI 1/C4N4O2/c5-1-3-4(2-6)8(9)10-7-3

InChI_3D 1S/C4HN4O2/c5-1-3-4(2-6)8(9)10-7-3/h9H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/CRV:8.5/rA:10nCCCCNNNN+O-O/rB:;s1;s2s3;t1;t2;d3;d4;s8;s7s8;/rC:-.5888,-.8082,0;1.5883,-.8097,0;;1.0015,0,0;-1.1777,-1.6165,0;2.1751,-1.6195,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;

Duplicates ChEBI189161_t0;ChEBI189161_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189161_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189161_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189161_t0.sdf

Formula	C₄N₄O₂
MW	136.07
InChIKey	VTSBIKDWXIRAAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	-0.26214
PSA	98.77
MR	25.8727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.25289
PM7_Total_Energy_ev	-1820.04763
PM7_Electronic_Energy_ev	-7155.05692
PM7_Dipole_Debye	2.54652
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.087
PM7_LUMO_Energy_ev	-2.296
PM7_COSMO_Area_square_ang	153.3
PM7_COSMO_Volue_cubic_ang	141.92
PM7_Electron_Affinity_ev	2.296
PM7_Ionization_Energy_ev	11.087
PM7_Energy_Gap_ev	8.791
PM7_Global_Hardness_ev	4.3955
PM7_Global_Softness_ev	0.22750540325332727
PM7_Chemical_Potential_ev	-6.6915
PM7_Electronigativity_ev	6.6915
PM7_Back_Donation_Energy_ev	-1.098875
PM7_Electrophilicity_ev	5.093410561938346
OPENEYE_Name	2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarbonitrile
SMILES	C(#N)c1c([n+](on1)[O-])C#N
Canonical_SMILES	N#Cc1c(C#N)non1O
InChI	1/C4N4O2/c5-1-3-4(2-6)8(9)10-7-3
InChI_3D	1S/C4HN4O2/c5-1-3-4(2-6)8(9)10-7-3/h9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/CRV:8.5/rA:10nCCCCNNNN+O-O/rB:;s1;s2s3;t1;t2;d3;d4;s8;s7s8;/rC:-.5888,-.8082,0;1.5883,-.8097,0;;1.0015,0,0;-1.1777,-1.6165,0;2.1751,-1.6195,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;
Duplicates	ChEBI189161_t0;ChEBI189161_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189161_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189161_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189161_t0.sdf