CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38057 (12241)

Formula C₃H₃N₃

MW 81.08

InChIKey FYADHXFMURLYQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP -0.1284

PSA 38.67

MR 19.827

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.13047

PM7_Total_Energy_ev -965.97608

PM7_Electronic_Energy_ev -3420.2765

PM7_Dipole_Debye 2.77599

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.826

PM7_LUMO_Energy_ev -1.514

PM7_COSMO_Area_square_ang 107.72

PM7_COSMO_Volue_cubic_ang 94.73

PM7_Electron_Affinity_ev 1.514

PM7_Ionization_Energy_ev 10.826

PM7_Energy_Gap_ev 9.312

PM7_Global_Hardness_ev 4.656

PM7_Global_Softness_ev 0.21477663230240548

PM7_Chemical_Potential_ev -6.17

PM7_Electronigativity_ev 6.17

PM7_Back_Donation_Energy_ev -1.164

PM7_Electrophilicity_ev 4.088155068728522

OPENEYE_Name 1,2,4-triazine

SMILES c1cnncn1

Canonical_SMILES n1ccnnc1

InChI 1/C3H3N3/c1-2-5-6-3-4-1/h1-3H

InChI_3D 1S/C3H3N3/c1-2-5-6-3-4-1/h1-3H

AuxInfo 1/0/N:1,2,3,4,5,6/rA:9nCCCNNNHHH/rB:d1;;s1d3;s2;s3d5;s1;s2;s3;/rC:;0,1.0052,0;1.735,0,0;.8675,-.4975,0;.8675,1.5129,0;1.735,1.0052,0;-.4326,-.2506,0;-.4337,1.2539,0;2.1676,-.2506,0;

Duplicates ChEBI38057

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38057.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38057.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38057.sdf

Formula	C₃H₃N₃
MW	81.08
InChIKey	FYADHXFMURLYQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	-0.1284
PSA	38.67
MR	19.827
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.13047
PM7_Total_Energy_ev	-965.97608
PM7_Electronic_Energy_ev	-3420.2765
PM7_Dipole_Debye	2.77599
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.826
PM7_LUMO_Energy_ev	-1.514
PM7_COSMO_Area_square_ang	107.72
PM7_COSMO_Volue_cubic_ang	94.73
PM7_Electron_Affinity_ev	1.514
PM7_Ionization_Energy_ev	10.826
PM7_Energy_Gap_ev	9.312
PM7_Global_Hardness_ev	4.656
PM7_Global_Softness_ev	0.21477663230240548
PM7_Chemical_Potential_ev	-6.17
PM7_Electronigativity_ev	6.17
PM7_Back_Donation_Energy_ev	-1.164
PM7_Electrophilicity_ev	4.088155068728522
OPENEYE_Name	1,2,4-triazine
SMILES	c1cnncn1
Canonical_SMILES	n1ccnnc1
InChI	1/C3H3N3/c1-2-5-6-3-4-1/h1-3H
InChI_3D	1S/C3H3N3/c1-2-5-6-3-4-1/h1-3H
AuxInfo	1/0/N:1,2,3,4,5,6/rA:9nCCCNNNHHH/rB:d1;;s1d3;s2;s3d5;s1;s2;s3;/rC:;0,1.0052,0;1.735,0,0;.8675,-.4975,0;.8675,1.5129,0;1.735,1.0052,0;-.4326,-.2506,0;-.4337,1.2539,0;2.1676,-.2506,0;
Duplicates	ChEBI38057
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38057.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38057.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38057.sdf