CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38074 (12248)

Formula C₃H₂ClN₃

MW 115.52

InChIKey HTSVYUUXJSMGQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 1

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 0.22

logP 0.525

PSA 38.67

MR 24.837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.3463

PM7_Total_Energy_ev -1219.89981

PM7_Electronic_Energy_ev -4450.30082

PM7_Dipole_Debye 1.14318

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.481

PM7_LUMO_Energy_ev -1.505

PM7_COSMO_Area_square_ang 126.59

PM7_COSMO_Volue_cubic_ang 115.92

PM7_Electron_Affinity_ev 1.505

PM7_Ionization_Energy_ev 11.481

PM7_Energy_Gap_ev 9.976

PM7_Global_Hardness_ev 4.988

PM7_Global_Softness_ev 0.20048115477145148

PM7_Chemical_Potential_ev -6.493

PM7_Electronigativity_ev 6.493

PM7_Back_Donation_Energy_ev -1.247

PM7_Electrophilicity_ev 4.226047413793103

OPENEYE_Name 2-chloro-1,3,5-triazine

SMILES c1ncnc(n1)Cl

Canonical_SMILES Clc1ncncn1

InChI 1/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H

InChI_3D 1S/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H

AuxInfo 1/0/N:1,2,3,7,4,5,6/E:(1,2)(6,7)/rA:9nCCCNNNClHH/rB:;;d1s2;s1d3;d2s3;s3;s1;s2;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6025,.4974,0;-.4337,.2487,0;.8675,-2.0027,0;

Duplicates ChEBI38074

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38074.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38074.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38074.sdf

Formula	C₃H₂ClN₃
MW	115.52
InChIKey	HTSVYUUXJSMGQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	1
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	0.22
logP	0.525
PSA	38.67
MR	24.837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.3463
PM7_Total_Energy_ev	-1219.89981
PM7_Electronic_Energy_ev	-4450.30082
PM7_Dipole_Debye	1.14318
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.481
PM7_LUMO_Energy_ev	-1.505
PM7_COSMO_Area_square_ang	126.59
PM7_COSMO_Volue_cubic_ang	115.92
PM7_Electron_Affinity_ev	1.505
PM7_Ionization_Energy_ev	11.481
PM7_Energy_Gap_ev	9.976
PM7_Global_Hardness_ev	4.988
PM7_Global_Softness_ev	0.20048115477145148
PM7_Chemical_Potential_ev	-6.493
PM7_Electronigativity_ev	6.493
PM7_Back_Donation_Energy_ev	-1.247
PM7_Electrophilicity_ev	4.226047413793103
OPENEYE_Name	2-chloro-1,3,5-triazine
SMILES	c1ncnc(n1)Cl
Canonical_SMILES	Clc1ncncn1
InChI	1/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H
InChI_3D	1S/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H
AuxInfo	1/0/N:1,2,3,7,4,5,6/E:(1,2)(6,7)/rA:9nCCCNNNClHH/rB:;;d1s2;s1d3;d2s3;s3;s1;s2;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6025,.4974,0;-.4337,.2487,0;.8675,-2.0027,0;
Duplicates	ChEBI38074
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38074.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38074.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38074.sdf