CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02969 (3253)

Formula C₆H₉NOS

MW 143.2

InChIKey BKAWJIRCKVUVED-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.9863

PSA 61.36

MR 38.0148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.96864

PM7_Total_Energy_ev -1516.43612

PM7_Electronic_Energy_ev -7129.42741

PM7_Dipole_Debye 2.89801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 171.71

PM7_COSMO_Volue_cubic_ang 173.46

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 2.734382959018291

OPENEYE_Name 2-(4-methylthiazol-5-yl)ethanol

SMILES c1nc(c(s1)CCO)C

Canonical_SMILES Cc1ncsc1CCO

InChI 1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

InChI_3D 1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

AuxInfo 1/0/N:4,5,6,1,2,3,7,8,9/rA:18nCCCCCCNOSHHHHHHHHH/rB:;d2;s2;s3;s5;d1s2;s6;s1s3;s1;s4;s4;s4;s5;s5;s6;s6;s8;/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;-3.16,1.8779,0;.5007,1.5426,0;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;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.5315,1.5431,0;

Duplicates DB02969

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02969.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02969.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02969.sdf

Formula	C₆H₉NOS
MW	143.2
InChIKey	BKAWJIRCKVUVED-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.9863
PSA	61.36
MR	38.0148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.96864
PM7_Total_Energy_ev	-1516.43612
PM7_Electronic_Energy_ev	-7129.42741
PM7_Dipole_Debye	2.89801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	171.71
PM7_COSMO_Volue_cubic_ang	173.46
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	2.734382959018291
OPENEYE_Name	2-(4-methylthiazol-5-yl)ethanol
SMILES	c1nc(c(s1)CCO)C
Canonical_SMILES	Cc1ncsc1CCO
InChI	1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
InChI_3D	1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
AuxInfo	1/0/N:4,5,6,1,2,3,7,8,9/rA:18nCCCCCCNOSHHHHHHHHH/rB:;d2;s2;s3;s5;d1s2;s6;s1s3;s1;s4;s4;s4;s5;s5;s6;s6;s8;/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;-3.16,1.8779,0;.5007,1.5426,0;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;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.5315,1.5431,0;
Duplicates	DB02969
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02969.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02969.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02969.sdf