CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19074_t0 (7080)

Formula C₃H₄N₄O₂

MW 128.09

InChIKey BBKITNQUCNTOHU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP -1.2685

PSA 77.62

MR 41.7785

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.36837

PM7_Total_Energy_ev -1753.33812

PM7_Electronic_Energy_ev -7419.49608

PM7_Dipole_Debye 0.40303

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.359

PM7_LUMO_Energy_ev -1.593

PM7_COSMO_Area_square_ang 139.62

PM7_COSMO_Volue_cubic_ang 130.78

PM7_Electron_Affinity_ev 1.593

PM7_Ionization_Energy_ev 10.359

PM7_Energy_Gap_ev 8.766

PM7_Global_Hardness_ev 4.383

PM7_Global_Softness_ev 0.22815423226100845

PM7_Chemical_Potential_ev -5.976

PM7_Electronigativity_ev 5.976

PM7_Back_Donation_Energy_ev -1.09575

PM7_Electrophilicity_ev 4.073987679671458

OPENEYE_Name 1-nitro-2~{H}-1,3,5-triazine

SMILES C1=NCN(C=N1)[N+](=O)[O-]

Canonical_SMILES O[N](=O)N1CN=CN=C1

InChI 1/C3H4N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2H,3H2

InChI_3D 1S/C3H5N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2H,3H2,(H,8,9)

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9/E:(8,9)/CRV:7.5/rA:13nCCCNNNN+O-OHHHH/rB:;;d1s3;s1d2;s2s3;s6;s7;d7;s1;s2;s3;s3;/rC:;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI19074_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19074_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19074_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19074_t0.sdf

Formula	C₃H₄N₄O₂
MW	128.09
InChIKey	BBKITNQUCNTOHU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	-1.2685
PSA	77.62
MR	41.7785
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.36837
PM7_Total_Energy_ev	-1753.33812
PM7_Electronic_Energy_ev	-7419.49608
PM7_Dipole_Debye	0.40303
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.359
PM7_LUMO_Energy_ev	-1.593
PM7_COSMO_Area_square_ang	139.62
PM7_COSMO_Volue_cubic_ang	130.78
PM7_Electron_Affinity_ev	1.593
PM7_Ionization_Energy_ev	10.359
PM7_Energy_Gap_ev	8.766
PM7_Global_Hardness_ev	4.383
PM7_Global_Softness_ev	0.22815423226100845
PM7_Chemical_Potential_ev	-5.976
PM7_Electronigativity_ev	5.976
PM7_Back_Donation_Energy_ev	-1.09575
PM7_Electrophilicity_ev	4.073987679671458
OPENEYE_Name	1-nitro-2~{H}-1,3,5-triazine
SMILES	C1=NCN(C=N1)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)N1CN=CN=C1
InChI	1/C3H4N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2H,3H2
InChI_3D	1S/C3H5N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2H,3H2,(H,8,9)
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9/E:(8,9)/CRV:7.5/rA:13nCCCNNNN+O-OHHHH/rB:;;d1s3;s1d2;s2s3;s6;s7;d7;s1;s2;s3;s3;/rC:;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI19074_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19074_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19074_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19074_t0.sdf