CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193657_s0 (106969)

Formula C₇H₁₃NS

MW 143.25

InChIKey CSACPVARWHDAET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 1.7543

PSA 37.66

MR 48.251

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.38263

PM7_Total_Energy_ev -1398.61183

PM7_Electronic_Energy_ev -7446.48137

PM7_Dipole_Debye 2.0268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 185.06

PM7_COSMO_Volue_cubic_ang 189.12

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 2.4738466301500357

OPENEYE_Name (2~{R},5~{R})-2-ethyl-4,5-dimethyl-2,5-dihydrothiazole

SMILES C1(=NC(SC1C)CC)C

Canonical_SMILES CC[C@@H]1N=C([C@H](S1)C)C

InChI 1/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3

InChI_3D 1S/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3/t6-,7-/m1/s1

AuxInfo 1/0/N:6,4,5,7,1,2,3,8,9/rA:22cCCCCCCCNSHHHHHHHHHHHHH/rB:s1;;s1;s2;;s3s6;d1s3;s2s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-.8077,1.8172,0;2.6905,3.3321,0;2.1896,2.4666,0;1.0014,0,0;.5007,1.5426,0;-.7634,.7488,0;1.7695,.7478,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;3.1233,3.0816,0;2.2577,3.5825,0;2.9409,3.7648,0;2.6224,2.2161,0;1.7569,2.717,0;

Duplicates ChEBI193657_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193657_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193657_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193657_s0.sdf

Formula	C₇H₁₃NS
MW	143.25
InChIKey	CSACPVARWHDAET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	1.7543
PSA	37.66
MR	48.251
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.38263
PM7_Total_Energy_ev	-1398.61183
PM7_Electronic_Energy_ev	-7446.48137
PM7_Dipole_Debye	2.0268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	185.06
PM7_COSMO_Volue_cubic_ang	189.12
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	2.4738466301500357
OPENEYE_Name	(2~{R},5~{R})-2-ethyl-4,5-dimethyl-2,5-dihydrothiazole
SMILES	C1(=NC(SC1C)CC)C
Canonical_SMILES	CC[C@@H]1N=C([C@H](S1)C)C
InChI	1/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3
InChI_3D	1S/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3/t6-,7-/m1/s1
AuxInfo	1/0/N:6,4,5,7,1,2,3,8,9/rA:22cCCCCCCCNSHHHHHHHHHHHHH/rB:s1;;s1;s2;;s3s6;d1s3;s2s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-.8077,1.8172,0;2.6905,3.3321,0;2.1896,2.4666,0;1.0014,0,0;.5007,1.5426,0;-.7634,.7488,0;1.7695,.7478,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;3.1233,3.0816,0;2.2577,3.5825,0;2.9409,3.7648,0;2.6224,2.2161,0;1.7569,2.717,0;
Duplicates	ChEBI193657_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193657_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193657_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193657_s0.sdf