CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08062_t1 (7597)

Formula C₉H₈ClN₃S

MW 225.7

InChIKey YXVAYMRODBYXIQ-XWKXFZRBNA-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 72.43531

PM7_Total_Energy_ev -2214.51439

PM7_Electronic_Energy_ev -12077.93871

PM7_Dipole_Debye 3.16094

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 237.38

PM7_COSMO_Volue_cubic_ang 241.88

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 3.1067277001612035

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

SMILES c1cc(ccc1c2[nH]nc(n2)SC)Cl

Canonical_SMILES CSc1n[nH]c(n1)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/h12H

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;;;s7;d8s10;d7s8;s8s9;s6;s1;s2;s3;s4;s9;s9;s9;s10;/rC:-1.6921,-.363,0;-1.1567,1.2873,0;-2.6483,-.0528,0;-2.1128,1.5975,0;-.9512,.3086,0;-2.8634,.9291,0;;1.308,-.9518,0;2.8895,-1.6582,0;.8073,.5908,0;1.6198,0,0;.3065,-.9518,0;1.8948,-1.7615,0;-3.8146,1.2377,0;-1.5873,-.8519,0;-.7847,1.6215,0;-3.0187,-.3886,0;-2.2155,2.0869,0;2.8378,-1.1609,0;2.9411,-2.1555,0;3.3868,-1.6065,0;.8065,1.0908,0;

Duplicates DB08062_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08062_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08062_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08062_t1.sdf

Formula	C₉H₈ClN₃S
MW	225.7
InChIKey	YXVAYMRODBYXIQ-XWKXFZRBNA-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	72.43531
PM7_Total_Energy_ev	-2214.51439
PM7_Electronic_Energy_ev	-12077.93871
PM7_Dipole_Debye	3.16094
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	237.38
PM7_COSMO_Volue_cubic_ang	241.88
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	3.1067277001612035
OPENEYE_Name	5-(4-chlorophenyl)-3-methylsulfanyl-1~{H}-1,2,4-triazole
SMILES	c1cc(ccc1c2[nH]nc(n2)SC)Cl
Canonical_SMILES	CSc1n[nH]c(n1)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/h12H
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;;;s7;d8s10;d7s8;s8s9;s6;s1;s2;s3;s4;s9;s9;s9;s10;/rC:-1.6921,-.363,0;-1.1567,1.2873,0;-2.6483,-.0528,0;-2.1128,1.5975,0;-.9512,.3086,0;-2.8634,.9291,0;;1.308,-.9518,0;2.8895,-1.6582,0;.8073,.5908,0;1.6198,0,0;.3065,-.9518,0;1.8948,-1.7615,0;-3.8146,1.2377,0;-1.5873,-.8519,0;-.7847,1.6215,0;-3.0187,-.3886,0;-2.2155,2.0869,0;2.8378,-1.1609,0;2.9411,-2.1555,0;3.3868,-1.6065,0;.8065,1.0908,0;
Duplicates	DB08062_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08062_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08062_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08062_t1.sdf