CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190256_t1 (2532441)

Formula C₅H₃ClN₄

MW 154.56

InChIKey NXXWBQZFDQGBPK-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.0063

PSA 54.46

MR 36.6937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.96038

PM7_Total_Energy_ev -1663.6785

PM7_Electronic_Energy_ev -7421.11837

PM7_Dipole_Debye 2.37225

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.17

PM7_LUMO_Energy_ev -1.857

PM7_COSMO_Area_square_ang 159.38

PM7_COSMO_Volue_cubic_ang 154.58

PM7_Electron_Affinity_ev 1.857

PM7_Ionization_Energy_ev 10.17

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -6.0135

PM7_Electronigativity_ev 6.0135

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 4.350076055575604

OPENEYE_Name 6-chloro-2~{H}-triazolo[4,5-b]pyridine

SMILES c1c2c(ncc1Cl)n[nH]n2

Canonical_SMILES Clc1cc2n[nH]nc2nc1

InChI 1/C5H3ClN4/c6-3-1-4-5(7-2-3)9-10-8-4/h1-2H,(H,7,8,9,10)/f/h10H

InChI_3D 1S/C5H3ClN4/c6-3-1-4-5(7-2-3)9-10-8-4/h1-2H,(H,7,8,9,10)

AuxInfo 1/1/N:1,2,4,3,5,10,6,9,7,8/F:m/rA:13nCCCCCNNNNClHHH/rB:;s1;d1s2;s3;d2s5;d5;s7;d3s8;s4;s1;s2;s8;/rC:.868,1.5137,0;;1.736,1.0058,0;0,1.0058,0;1.736,-.0013,0;.868,-.4979,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;-.8675,1.5033,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;

Duplicates CHEMBL5190256_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190256_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190256_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190256_t1.sdf

Formula	C₅H₃ClN₄
MW	154.56
InChIKey	NXXWBQZFDQGBPK-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.0063
PSA	54.46
MR	36.6937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.96038
PM7_Total_Energy_ev	-1663.6785
PM7_Electronic_Energy_ev	-7421.11837
PM7_Dipole_Debye	2.37225
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.17
PM7_LUMO_Energy_ev	-1.857
PM7_COSMO_Area_square_ang	159.38
PM7_COSMO_Volue_cubic_ang	154.58
PM7_Electron_Affinity_ev	1.857
PM7_Ionization_Energy_ev	10.17
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-6.0135
PM7_Electronigativity_ev	6.0135
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	4.350076055575604
OPENEYE_Name	6-chloro-2~{H}-triazolo[4,5-b]pyridine
SMILES	c1c2c(ncc1Cl)n[nH]n2
Canonical_SMILES	Clc1cc2n[nH]nc2nc1
InChI	1/C5H3ClN4/c6-3-1-4-5(7-2-3)9-10-8-4/h1-2H,(H,7,8,9,10)/f/h10H
InChI_3D	1S/C5H3ClN4/c6-3-1-4-5(7-2-3)9-10-8-4/h1-2H,(H,7,8,9,10)
AuxInfo	1/1/N:1,2,4,3,5,10,6,9,7,8/F:m/rA:13nCCCCCNNNNClHHH/rB:;s1;d1s2;s3;d2s5;d5;s7;d3s8;s4;s1;s2;s8;/rC:.868,1.5137,0;;1.736,1.0058,0;0,1.0058,0;1.736,-.0013,0;.868,-.4979,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;-.8675,1.5033,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;
Duplicates	CHEMBL5190256_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190256_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190256_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190256_t1.sdf