CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194623 (107797)

Formula C₆H₉NOS₃

MW 207.32

InChIKey SIFVTEYXNRZCMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

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 2.51

logP 2.0792

PSA 111.96

MR 51.6838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.53775

PM7_Total_Energy_ev -1869.74945

PM7_Electronic_Energy_ev -9590.60759

PM7_Dipole_Debye 1.17976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 214.04

PM7_COSMO_Volue_cubic_ang 227.72

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 2.9660493827160495

OPENEYE_Name [3,5-bis(methylsulfanyl)isothiazol-4-yl]methanol

SMILES c1(c(nsc1SC)SC)CO

Canonical_SMILES OCc1c(SC)snc1SC

InChI 1/C6H9NOS3/c1-9-5-4(3-8)6(10-2)11-7-5/h8H,3H2,1-2H3

InChI_3D 1S/C6H9NOS3/c1-9-5-4(3-8)6(10-2)11-7-5/h8H,3H2,1-2H3

AuxInfo 1/0/N:4,5,6,1,2,3,7,8,10,11,9/rA:20nCCCCCCNOSSSHHHHHHHHH/rB:s1;d1;;;s1;d2;s6;s3s7;s2s4;s3s5;s4;s4;s4;s5;s5;s5;s6;s6;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.1805,-1.7228,0;-2.0006,.591,0;-.5888,-.8082,0;1.3133,.9518,0;-1.1777,-1.6165,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;-1.6658,.2196,0;-2.3353,.9624,0;-2.372,.2563,0;-.1847,-1.1027,0;-.993,-.5138,0;-.9749,-2.0735,0;

Duplicates ChEBI194623

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194623.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194623.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194623.sdf

Formula	C₆H₉NOS₃
MW	207.32
InChIKey	SIFVTEYXNRZCMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
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	2.51
logP	2.0792
PSA	111.96
MR	51.6838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.53775
PM7_Total_Energy_ev	-1869.74945
PM7_Electronic_Energy_ev	-9590.60759
PM7_Dipole_Debye	1.17976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	214.04
PM7_COSMO_Volue_cubic_ang	227.72
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	2.9660493827160495
OPENEYE_Name	[3,5-bis(methylsulfanyl)isothiazol-4-yl]methanol
SMILES	c1(c(nsc1SC)SC)CO
Canonical_SMILES	OCc1c(SC)snc1SC
InChI	1/C6H9NOS3/c1-9-5-4(3-8)6(10-2)11-7-5/h8H,3H2,1-2H3
InChI_3D	1S/C6H9NOS3/c1-9-5-4(3-8)6(10-2)11-7-5/h8H,3H2,1-2H3
AuxInfo	1/0/N:4,5,6,1,2,3,7,8,10,11,9/rA:20nCCCCCCNOSSSHHHHHHHHH/rB:s1;d1;;;s1;d2;s6;s3s7;s2s4;s3s5;s4;s4;s4;s5;s5;s5;s6;s6;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.1805,-1.7228,0;-2.0006,.591,0;-.5888,-.8082,0;1.3133,.9518,0;-1.1777,-1.6165,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;-1.6658,.2196,0;-2.3353,.9624,0;-2.372,.2563,0;-.1847,-1.1027,0;-.993,-.5138,0;-.9749,-2.0735,0;
Duplicates	ChEBI194623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194623.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194623.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194623.sdf