CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30259 (8856)

Formula C₃H₃N₃

MW 81.08

InChIKey JIHQDMXYYFUGFV-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 -0.85

logP -0.1284

PSA 38.67

MR 19.827

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.77969

PM7_Total_Energy_ev -966.64197

PM7_Electronic_Energy_ev -3447.76721

PM7_Dipole_Debye 0.0006

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -11.335

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 106.95

PM7_COSMO_Volue_cubic_ang 93.83

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 11.335

PM7_Energy_Gap_ev 10.165

PM7_Global_Hardness_ev 5.0825

PM7_Global_Softness_ev 0.19675356615838663

PM7_Chemical_Potential_ev -6.2525

PM7_Electronigativity_ev 6.2525

PM7_Back_Donation_Energy_ev -1.270625

PM7_Electrophilicity_ev 3.845917978357108

OPENEYE_Name 1,3,5-triazine

SMILES c1ncncn1

Canonical_SMILES n1cncnc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2,3)(4,5,6)/rA:9nCCCNNNHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.4337,.2487,0;.8675,-2.0027,0;2.1687,.2487,0;

Duplicates ChEBI30259

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30259.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30259.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30259.sdf

Formula	C₃H₃N₃
MW	81.08
InChIKey	JIHQDMXYYFUGFV-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	-0.85
logP	-0.1284
PSA	38.67
MR	19.827
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.77969
PM7_Total_Energy_ev	-966.64197
PM7_Electronic_Energy_ev	-3447.76721
PM7_Dipole_Debye	0.0006
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-11.335
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	106.95
PM7_COSMO_Volue_cubic_ang	93.83
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	11.335
PM7_Energy_Gap_ev	10.165
PM7_Global_Hardness_ev	5.0825
PM7_Global_Softness_ev	0.19675356615838663
PM7_Chemical_Potential_ev	-6.2525
PM7_Electronigativity_ev	6.2525
PM7_Back_Donation_Energy_ev	-1.270625
PM7_Electrophilicity_ev	3.845917978357108
OPENEYE_Name	1,3,5-triazine
SMILES	c1ncncn1
Canonical_SMILES	n1cncnc1
InChI	1/C3H3N3/c1-4-2-6-3-5-1/h1-3H
InChI_3D	1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2,3)(4,5,6)/rA:9nCCCNNNHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.4337,.2487,0;.8675,-2.0027,0;2.1687,.2487,0;
Duplicates	ChEBI30259
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30259.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30259.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30259.sdf