CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06470 (5869)

Formula C₆H₈ClNS

MW 161.65

InChIKey PCLITLDOTJTVDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.2328

PSA 41.13

MR 41.649

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.78882

PM7_Total_Energy_ev -1474.83115

PM7_Electronic_Energy_ev -6960.06434

PM7_Dipole_Debye 3.35235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 177.01

PM7_COSMO_Volue_cubic_ang 184.13

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -5.114

PM7_Electronigativity_ev 5.114

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 3.048134731934732

OPENEYE_Name 5-(2-chloroethyl)-4-methyl-thiazole

SMILES c1nc(c(s1)CCCl)C

Canonical_SMILES Cc1ncsc1CCCl

InChI 1/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3

InChI_3D 1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3

AuxInfo 1/0/N:4,5,6,1,2,3,9,7,8/rA:17nCCCCCCNSClHHHHHHHH/rB:;d2;s2;s3;s5;d1s2;s1s3;s6;s1;s4;s4;s4;s5;s5;s6;s6;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;

Duplicates DB06470

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06470.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06470.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06470.sdf

Formula	C₆H₈ClNS
MW	161.65
InChIKey	PCLITLDOTJTVDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.2328
PSA	41.13
MR	41.649
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.78882
PM7_Total_Energy_ev	-1474.83115
PM7_Electronic_Energy_ev	-6960.06434
PM7_Dipole_Debye	3.35235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	177.01
PM7_COSMO_Volue_cubic_ang	184.13
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-5.114
PM7_Electronigativity_ev	5.114
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	3.048134731934732
OPENEYE_Name	5-(2-chloroethyl)-4-methyl-thiazole
SMILES	c1nc(c(s1)CCCl)C
Canonical_SMILES	Cc1ncsc1CCCl
InChI	1/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3
InChI_3D	1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3
AuxInfo	1/0/N:4,5,6,1,2,3,9,7,8/rA:17nCCCCCCNSClHHHHHHHH/rB:;d2;s2;s3;s5;d1s2;s1s3;s6;s1;s4;s4;s4;s5;s5;s6;s6;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;
Duplicates	DB06470
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06470.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06470.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06470.sdf