CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179181_s0 (95222)

Formula C₉H₁₇NS

MW 171.3

InChIKey FLBOQJFNAYJWIA-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 2

Chiral_Centers 3

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 -11.47296

PM7_Total_Energy_ev -1698.45953

PM7_Electronic_Energy_ev -10370.06903

PM7_Dipole_Debye 1.94644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 215.89

PM7_COSMO_Volue_cubic_ang 234.11

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.404419650316267

OPENEYE_Name (2~{R},5~{R})-4,5-dimethyl-2-[(1~{R})-1-methylpropyl]-2,5-dihydrothiazole

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

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

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

InChI_3D 1S/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3/t6-,8-,9-/m1/s1

AuxInfo 1/0/N:6,7,4,5,8,9,1,2,3,10,11/rA:28cCCCCCCCCCNSHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;;;s6;s3s7s8;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;3.0425,2.3694,0;3.1388,.1354,0;2.6342,1.4565,0;2.226,.5437,0;1.0014,0,0;.5007,1.5426,0;-.7634,.7488,0;1.5635,1.3847,0;-.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;2.586,2.5735,0;3.4989,2.1653,0;3.2466,2.8258,0;3.343,.5919,0;2.9347,-.321,0;3.5953,-.0687,0;3.0907,1.2524,0;2.1778,1.6607,0;2.0219,.0872,0;

Duplicates ChEBI179181_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179181_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179181_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179181_s0.sdf

Formula	C₉H₁₇NS
MW	171.3
InChIKey	FLBOQJFNAYJWIA-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	2
Chiral_Centers	3
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	-11.47296
PM7_Total_Energy_ev	-1698.45953
PM7_Electronic_Energy_ev	-10370.06903
PM7_Dipole_Debye	1.94644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	215.89
PM7_COSMO_Volue_cubic_ang	234.11
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.404419650316267
OPENEYE_Name	(2~{R},5~{R})-4,5-dimethyl-2-[(1~{R})-1-methylpropyl]-2,5-dihydrothiazole
SMILES	C1(=NC(SC1C)C(C)CC)C
Canonical_SMILES	CC[C@H]([C@@H]1N=C([C@H](S1)C)C)C
InChI	1/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
InChI_3D	1S/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3/t6-,8-,9-/m1/s1
AuxInfo	1/0/N:6,7,4,5,8,9,1,2,3,10,11/rA:28cCCCCCCCCCNSHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;;;s6;s3s7s8;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;3.0425,2.3694,0;3.1388,.1354,0;2.6342,1.4565,0;2.226,.5437,0;1.0014,0,0;.5007,1.5426,0;-.7634,.7488,0;1.5635,1.3847,0;-.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;2.586,2.5735,0;3.4989,2.1653,0;3.2466,2.8258,0;3.343,.5919,0;2.9347,-.321,0;3.5953,-.0687,0;3.0907,1.2524,0;2.1778,1.6607,0;2.0219,.0872,0;
Duplicates	ChEBI179181_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179181_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179181_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179181_s0.sdf