CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189144_t0 (103395)

Formula C₁₀H₃N₅O₂

MW 225.17

InChIKey DBMDKEJXZQMKBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP 1.69596

PSA 123.02

MR 56.2095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.36377

PM7_Total_Energy_ev -2784.26454

PM7_Electronic_Energy_ev -15071.93598

PM7_Dipole_Debye 3.22118

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.016

PM7_LUMO_Energy_ev -3.18

PM7_COSMO_Area_square_ang 235.26

PM7_COSMO_Volue_cubic_ang 243.22

PM7_Electron_Affinity_ev 3.18

PM7_Ionization_Energy_ev 11.016

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -7.098

PM7_Electronigativity_ev 7.098

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 6.4295053598774885

OPENEYE_Name 6-nitroquinoxaline-2,3-dicarbonitrile

SMILES C(#N)c1c(nc2cc(ccc2n1)[N+](=O)[O-])C#N

Canonical_SMILES N#Cc1nc2cc(ccc2nc1C#N)[N](=O)O

InChI 1/C10H3N5O2/c11-4-9-10(5-12)14-8-3-6(15(16)17)1-2-7(8)13-9/h1-3H

InChI_3D 1S/C10H4N5O2/c11-4-9-10(5-12)14-8-3-6(15(16)17)1-2-7(8)13-9/h1-3H,(H,16,17)

AuxInfo 1/0/N:4,3,5,1,2,10,8,9,6,7,11,12,13,14,15,16,17/E:(16,17)/CRV:15.5/rA:20nCCCCCCCCCCNNNNN+O-OHHH/rB:;;d3;;s1;s2d6;s3;s5s8;s4d5;t1;t2;s6d8;s7d9;s10;s15;d15;s3;s4;s5;/rC:4.3394,.5024,0;4.3408,-1.5036,0;.8679,.5078,0;;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;5.2053,1.0027,0;5.2067,-2.0037,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;-.8639,-2.5069,0;-1.732,-1.0082,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;

Duplicates ChEBI189144_t0;ChEBI189144_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189144_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189144_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189144_t0.sdf

Formula	C₁₀H₃N₅O₂
MW	225.17
InChIKey	DBMDKEJXZQMKBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	1.69596
PSA	123.02
MR	56.2095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.36377
PM7_Total_Energy_ev	-2784.26454
PM7_Electronic_Energy_ev	-15071.93598
PM7_Dipole_Debye	3.22118
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.016
PM7_LUMO_Energy_ev	-3.18
PM7_COSMO_Area_square_ang	235.26
PM7_COSMO_Volue_cubic_ang	243.22
PM7_Electron_Affinity_ev	3.18
PM7_Ionization_Energy_ev	11.016
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-7.098
PM7_Electronigativity_ev	7.098
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	6.4295053598774885
OPENEYE_Name	6-nitroquinoxaline-2,3-dicarbonitrile
SMILES	C(#N)c1c(nc2cc(ccc2n1)[N+](=O)[O-])C#N
Canonical_SMILES	N#Cc1nc2cc(ccc2nc1C#N)[N](=O)O
InChI	1/C10H3N5O2/c11-4-9-10(5-12)14-8-3-6(15(16)17)1-2-7(8)13-9/h1-3H
InChI_3D	1S/C10H4N5O2/c11-4-9-10(5-12)14-8-3-6(15(16)17)1-2-7(8)13-9/h1-3H,(H,16,17)
AuxInfo	1/0/N:4,3,5,1,2,10,8,9,6,7,11,12,13,14,15,16,17/E:(16,17)/CRV:15.5/rA:20nCCCCCCCCCCNNNNN+O-OHHH/rB:;;d3;;s1;s2d6;s3;s5s8;s4d5;t1;t2;s6d8;s7d9;s10;s15;d15;s3;s4;s5;/rC:4.3394,.5024,0;4.3408,-1.5036,0;.8679,.5078,0;;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;5.2053,1.0027,0;5.2067,-2.0037,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;-.8639,-2.5069,0;-1.732,-1.0082,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;
Duplicates	ChEBI189144_t0;ChEBI189144_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189144_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189144_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189144_t0.sdf