CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179182_s0 (95223)

Formula C₉H₁₇NS

MW 171.3

InChIKey FDOISHJOXPONIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

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 3

logP 2.3904

PSA 37.66

MR 57.865

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.78603

PM7_Total_Energy_ev -1698.5323

PM7_Electronic_Energy_ev -10198.9289

PM7_Dipole_Debye 1.96381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 220.75

PM7_COSMO_Volue_cubic_ang 234.22

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.455267514595496

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

SMILES C1(=NC(SC1C)CC(C)C)C

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

InChI 1/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3

InChI_3D 1S/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3/t8-,9-/m1/s1

AuxInfo 1/0/N:6,7,4,5,8,9,1,2,3,10,11/E:(1,2)/rA:28cCCCCCCCCCNSHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;;;s3;s6s7s8;d1s3;s2s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-.8077,1.8172,0;1.825,3.833,0;3.1914,4.1976,0;2.1896,2.4666,0;2.6905,3.3321,0;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;1.5745,3.4002,0;2.0754,4.2657,0;1.3922,4.0834,0;2.7586,4.448,0;3.6241,3.9472,0;3.4418,4.6304,0;2.6224,2.2161,0;1.7569,2.717,0;3.1233,3.0816,0;

Duplicates ChEBI179182_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179182_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179182_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179182_s0.sdf

Formula	C₉H₁₇NS
MW	171.3
InChIKey	FDOISHJOXPONIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
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	3
logP	2.3904
PSA	37.66
MR	57.865
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.78603
PM7_Total_Energy_ev	-1698.5323
PM7_Electronic_Energy_ev	-10198.9289
PM7_Dipole_Debye	1.96381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	220.75
PM7_COSMO_Volue_cubic_ang	234.22
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.455267514595496
OPENEYE_Name	(2~{R},5~{R})-2-isobutyl-4,5-dimethyl-2,5-dihydrothiazole
SMILES	C1(=NC(SC1C)CC(C)C)C
Canonical_SMILES	CC(C[C@@H]1N=C([C@H](S1)C)C)C
InChI	1/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
InChI_3D	1S/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3/t8-,9-/m1/s1
AuxInfo	1/0/N:6,7,4,5,8,9,1,2,3,10,11/E:(1,2)/rA:28cCCCCCCCCCNSHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;;;s3;s6s7s8;d1s3;s2s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-.8077,1.8172,0;1.825,3.833,0;3.1914,4.1976,0;2.1896,2.4666,0;2.6905,3.3321,0;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;1.5745,3.4002,0;2.0754,4.2657,0;1.3922,4.0834,0;2.7586,4.448,0;3.6241,3.9472,0;3.4418,4.6304,0;2.6224,2.2161,0;1.7569,2.717,0;3.1233,3.0816,0;
Duplicates	ChEBI179182_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179182_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179182_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179182_s0.sdf