CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38058 (12242)

Formula C₃H₃N₃

MW 81.08

InChIKey JYEUMXHLPRZUAT-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 75.44524

PM7_Total_Energy_ev -965.74537

PM7_Electronic_Energy_ev -3435.97512

PM7_Dipole_Debye 5.2329

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.116

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 107.13

PM7_COSMO_Volue_cubic_ang 93.79

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 11.116

PM7_Energy_Gap_ev 9.707

PM7_Global_Hardness_ev 4.8535

PM7_Global_Softness_ev 0.2060368806016277

PM7_Chemical_Potential_ev -6.2625

PM7_Electronigativity_ev 6.2625

PM7_Back_Donation_Energy_ev -1.213375

PM7_Electrophilicity_ev 4.04027055217884

OPENEYE_Name triazine

SMILES c1cnnnc1

Canonical_SMILES c1cnnnc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6/E:(2,3)(4,5)/rA:9nCCCNNNHHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;

Duplicates ChEBI38058

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38058.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38058.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38058.sdf

Formula	C₃H₃N₃
MW	81.08
InChIKey	JYEUMXHLPRZUAT-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	75.44524
PM7_Total_Energy_ev	-965.74537
PM7_Electronic_Energy_ev	-3435.97512
PM7_Dipole_Debye	5.2329
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.116
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	107.13
PM7_COSMO_Volue_cubic_ang	93.79
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	11.116
PM7_Energy_Gap_ev	9.707
PM7_Global_Hardness_ev	4.8535
PM7_Global_Softness_ev	0.2060368806016277
PM7_Chemical_Potential_ev	-6.2625
PM7_Electronigativity_ev	6.2625
PM7_Back_Donation_Energy_ev	-1.213375
PM7_Electrophilicity_ev	4.04027055217884
OPENEYE_Name	triazine
SMILES	c1cnnnc1
Canonical_SMILES	c1cnnnc1
InChI	1/C3H3N3/c1-2-4-6-5-3-1/h1-3H
InChI_3D	1S/C3H3N3/c1-2-4-6-5-3-1/h1-3H
AuxInfo	1/0/N:1,2,3,4,5,6/E:(2,3)(4,5)/rA:9nCCCNNNHHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;
Duplicates	ChEBI38058
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38058.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38058.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38058.sdf