CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08062_t0 (7596)

Formula C₉H₈ClN₃S

MW 225.7

InChIKey YXVAYMRODBYXIQ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 2.847

PSA 66.87

MR 58.5497

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.13408

PM7_Total_Energy_ev -2214.52829

PM7_Electronic_Energy_ev -12077.71367

PM7_Dipole_Debye 4.18379

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 237.54

PM7_COSMO_Volue_cubic_ang 242.53

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.1246470513793976

OPENEYE_Name 3-(4-chlorophenyl)-5-methylsulfanyl-4~{H}-1,2,4-triazole

SMILES c1cc(ccc1c2nnc([nH]2)SC)Cl

Canonical_SMILES CSc1nnc([nH]1)c1ccc(cc1)Cl

InChI 1/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)/f/h11H

InChI_3D 1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)

AuxInfo 1/1/N:9,1,2,3,4,5,6,7,8,14,12,10,11,13/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCCNNNSClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;d7;d8s10;s7s8;s8s9;s6;s1;s2;s3;s4;s9;s9;s9;s12;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-3.0021,.591,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.2592,1.2604,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-2.6673,.2196,0;-3.3368,.9624,0;-3.3735,.2563,0;-1.2959,-.4041,0;

Duplicates DB08062_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08062_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08062_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08062_t0.sdf

Formula	C₉H₈ClN₃S
MW	225.7
InChIKey	YXVAYMRODBYXIQ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	2.847
PSA	66.87
MR	58.5497
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.13408
PM7_Total_Energy_ev	-2214.52829
PM7_Electronic_Energy_ev	-12077.71367
PM7_Dipole_Debye	4.18379
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	237.54
PM7_COSMO_Volue_cubic_ang	242.53
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.1246470513793976
OPENEYE_Name	3-(4-chlorophenyl)-5-methylsulfanyl-4~{H}-1,2,4-triazole
SMILES	c1cc(ccc1c2nnc([nH]2)SC)Cl
Canonical_SMILES	CSc1nnc([nH]1)c1ccc(cc1)Cl
InChI	1/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)/f/h11H
InChI_3D	1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)
AuxInfo	1/1/N:9,1,2,3,4,5,6,7,8,14,12,10,11,13/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCCNNNSClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;d7;d8s10;s7s8;s8s9;s6;s1;s2;s3;s4;s9;s9;s9;s12;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-3.0021,.591,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.2592,1.2604,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-2.6673,.2196,0;-3.3368,.9624,0;-3.3735,.2563,0;-1.2959,-.4041,0;
Duplicates	DB08062_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08062_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08062_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08062_t0.sdf