CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189144_t0 (2531194)

Formula C₁₆H₁₀ClN₃O₂

MW 311.73

InChIKey SPKDTVPLBMOZBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.2346

PSA 55.6

MR 83.2797

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.61604

PM7_Total_Energy_ev -3511.29414

PM7_Electronic_Energy_ev -23179.76802

PM7_Dipole_Debye 4.74952

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 315.49

PM7_COSMO_Volue_cubic_ang 339.07

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 3.1817470254191456

OPENEYE_Name 2-[5-(4-chlorophenyl)-2-furyl]-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium

SMILES c1cc(ccc1c2ccc(o2)c3nc4ccccn4[n+]3[O-])Cl

Canonical_SMILES Clc1ccc(cc1)c1ccc(o1)c1nc2n(n1O)cccc2

InChI 1/C16H10ClN3O2/c17-12-6-4-11(5-7-12)13-8-9-14(22-13)16-18-15-3-1-2-10-19(15)20(16)21/h1-10H

InChI_3D 1S/C16H11ClN3O2/c17-12-6-4-11(5-7-12)13-8-9-14(22-13)16-18-15-3-1-2-10-19(15)20(16)21/h1-10,21H

AuxInfo 1/0/N:14,15,13,1,2,3,4,5,6,16,7,8,9,10,12,11,22,17,18,19,20,21/E:(4,5)(6,7)/CRV:20.5/rA:32nCCCCCCCCCCCCCCCCNNN+O-OClHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;s10;;s12;d13;s14;d15;s11d12;s12s16;d11s18;s19;s9s10;s8;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;/rC:7.5488,-.1712,0;6.5316,-1.5768,0;8.3631,-.7605,0;7.3459,-2.1661,0;5.8282,1.0039,0;4.8753,1.312,0;6.6372,-.5823,0;8.2658,-1.7609,0;5.827,.004,0;4.2858,.5023,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;2.6938,1.3168,0;3.0028,2.2678,0;4.8772,-.3098,0;9.0759,-2.3472,0;7.5994,.3262,0;6.0749,-1.7803,0;8.8189,-.555,0;7.2931,-2.6633,0;6.2327,1.2978,0;4.7207,1.7875,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;

Duplicates CHEMBL5189144_t0;CHEMBL5189144_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189144_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189144_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189144_t0.sdf

Formula	C₁₆H₁₀ClN₃O₂
MW	311.73
InChIKey	SPKDTVPLBMOZBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.2346
PSA	55.6
MR	83.2797
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.61604
PM7_Total_Energy_ev	-3511.29414
PM7_Electronic_Energy_ev	-23179.76802
PM7_Dipole_Debye	4.74952
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	315.49
PM7_COSMO_Volue_cubic_ang	339.07
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	3.1817470254191456
OPENEYE_Name	2-[5-(4-chlorophenyl)-2-furyl]-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium
SMILES	c1cc(ccc1c2ccc(o2)c3nc4ccccn4[n+]3[O-])Cl
Canonical_SMILES	Clc1ccc(cc1)c1ccc(o1)c1nc2n(n1O)cccc2
InChI	1/C16H10ClN3O2/c17-12-6-4-11(5-7-12)13-8-9-14(22-13)16-18-15-3-1-2-10-19(15)20(16)21/h1-10H
InChI_3D	1S/C16H11ClN3O2/c17-12-6-4-11(5-7-12)13-8-9-14(22-13)16-18-15-3-1-2-10-19(15)20(16)21/h1-10,21H
AuxInfo	1/0/N:14,15,13,1,2,3,4,5,6,16,7,8,9,10,12,11,22,17,18,19,20,21/E:(4,5)(6,7)/CRV:20.5/rA:32nCCCCCCCCCCCCCCCCNNN+O-OClHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;s10;;s12;d13;s14;d15;s11d12;s12s16;d11s18;s19;s9s10;s8;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;/rC:7.5488,-.1712,0;6.5316,-1.5768,0;8.3631,-.7605,0;7.3459,-2.1661,0;5.8282,1.0039,0;4.8753,1.312,0;6.6372,-.5823,0;8.2658,-1.7609,0;5.827,.004,0;4.2858,.5023,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;2.6938,1.3168,0;3.0028,2.2678,0;4.8772,-.3098,0;9.0759,-2.3472,0;7.5994,.3262,0;6.0749,-1.7803,0;8.8189,-.555,0;7.2931,-2.6633,0;6.2327,1.2978,0;4.7207,1.7875,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;
Duplicates	CHEMBL5189144_t0;CHEMBL5189144_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189144_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189144_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189144_t0.sdf