CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197812 (2540709)

Formula C₁₃H₈ClN₅

MW 269.69

InChIKey DCLOOFWZXQCNES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 2.926

PSA 58.87

MR 73.0847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.704

PM7_Total_Energy_ev -2899.31022

PM7_Electronic_Energy_ev -18676.06793

PM7_Dipole_Debye 5.3859

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -1.388

PM7_COSMO_Area_square_ang 267.32

PM7_COSMO_Volue_cubic_ang 286.86

PM7_Electron_Affinity_ev 1.388

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 7.216

PM7_Global_Hardness_ev 3.608

PM7_Global_Softness_ev 0.2771618625277162

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -0.902

PM7_Electrophilicity_ev 3.458982261640798

OPENEYE_Name 6-chloro-3-(1~{H}-indol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine

SMILES c1ccc2c(c1)c(c[nH]2)c3nnc4n3nc(cc4)Cl

Canonical_SMILES Clc1ccc2n(n1)c(nn2)c1c[nH]c2c1cccc2

InChI 1/C13H8ClN5/c14-11-5-6-12-16-17-13(19(12)18-11)9-7-15-10-4-2-1-3-8(9)10/h1-7,15H

InChI_3D 1S/C13H8ClN5/c14-11-5-6-12-16-17-13(19(12)18-11)9-7-15-10-4-2-1-3-8(9)10/h1-7,15H

AuxInfo 1/0/N:1,2,3,4,12,11,5,6,7,8,13,10,9,19,17,15,14,16,18/rA:27nCCCCCCCCCCCCCNNNNNClHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s10;d11;s12;d9;d10s14;d13;s5s8;s9s10s16;s13;s1;s2;s3;s4;s5;s11;s12;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9606,-2.582,0;4.8286,-3.0899,0;5.6966,-2.582,0;5.6966,-1.5762,0;2.4108,-2.0784,0;3.0028,-2.893,0;4.8286,-1.0783,0;2.6938,1.3169,0;3.9606,-1.5749,0;6.5619,-1.075,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.8286,-3.5899,0;6.1303,-2.8307,0;2.8483,1.7924,0;

Duplicates CHEMBL5197812

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197812.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197812.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197812.sdf

Formula	C₁₃H₈ClN₅
MW	269.69
InChIKey	DCLOOFWZXQCNES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	2.926
PSA	58.87
MR	73.0847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.704
PM7_Total_Energy_ev	-2899.31022
PM7_Electronic_Energy_ev	-18676.06793
PM7_Dipole_Debye	5.3859
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-1.388
PM7_COSMO_Area_square_ang	267.32
PM7_COSMO_Volue_cubic_ang	286.86
PM7_Electron_Affinity_ev	1.388
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	7.216
PM7_Global_Hardness_ev	3.608
PM7_Global_Softness_ev	0.2771618625277162
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-0.902
PM7_Electrophilicity_ev	3.458982261640798
OPENEYE_Name	6-chloro-3-(1~{H}-indol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILES	c1ccc2c(c1)c(c[nH]2)c3nnc4n3nc(cc4)Cl
Canonical_SMILES	Clc1ccc2n(n1)c(nn2)c1c[nH]c2c1cccc2
InChI	1/C13H8ClN5/c14-11-5-6-12-16-17-13(19(12)18-11)9-7-15-10-4-2-1-3-8(9)10/h1-7,15H
InChI_3D	1S/C13H8ClN5/c14-11-5-6-12-16-17-13(19(12)18-11)9-7-15-10-4-2-1-3-8(9)10/h1-7,15H
AuxInfo	1/0/N:1,2,3,4,12,11,5,6,7,8,13,10,9,19,17,15,14,16,18/rA:27nCCCCCCCCCCCCCNNNNNClHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s10;d11;s12;d9;d10s14;d13;s5s8;s9s10s16;s13;s1;s2;s3;s4;s5;s11;s12;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9606,-2.582,0;4.8286,-3.0899,0;5.6966,-2.582,0;5.6966,-1.5762,0;2.4108,-2.0784,0;3.0028,-2.893,0;4.8286,-1.0783,0;2.6938,1.3169,0;3.9606,-1.5749,0;6.5619,-1.075,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.8286,-3.5899,0;6.1303,-2.8307,0;2.8483,1.7924,0;
Duplicates	CHEMBL5197812
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197812.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197812.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197812.sdf