CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183755_s0_p0 (98537)

Formula C₈H₁₅NO₂S

MW 189.27

InChIKey XCEINABKQJDSRC-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP 1.477

PSA 74.63

MR 54.2755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.22424

PM7_Total_Energy_ev -2139.48859

PM7_Electronic_Energy_ev -12330.35295

PM7_Dipole_Debye 0.68197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 214.72

PM7_COSMO_Volue_cubic_ang 235.07

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 2.55670294952122

OPENEYE_Name (2~{S},4~{S})-2-~{tert}-butylthiazolidine-4-carboxylic acid

SMILES C(=O)(C1CSC(N1)C(C)(C)C)O

Canonical_SMILES OC(=O)[C@H]1CS[C@H](N1)C(C)(C)C

InChI 1/C8H15NO2S/c1-8(2,3)7-9-5(4-12-7)6(10)11/h5,7,9H,4H2,1-3H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H15NO2S/c1-8(2,3)7-9-5(4-12-7)6(10)11/h5,7,9H,4H2,1-3H3,(H,10,11)/t5-,7+/m1/s1

AuxInfo 1/1/N:5,6,7,2,3,1,4,8,9,10,11,12/E:(1,2,3)(10,11)/F:5,6,7,2,3,1,4,8,9,11,10,12/E:(1,2,3)/rA:27cCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:;s1s2;;;;;s4s5s6s7;s3s4;d1;s1;s2s4;s2;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;/rC:.1036,-.9946,0;-.3065,.9519,0;;1.3131,.9519,0;3.0551,1.9657,0;1.3241,2.9674,0;2.6905,3.3321,0;2.1896,2.4666,0;1.0014,0,0;-.7059,-1.5817,0;1.0168,-1.4022,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.7695,.7478,0;3.3056,2.3985,0;3.4879,1.7153,0;2.8047,1.5329,0;1.0737,2.5347,0;.8913,3.2179,0;1.5745,3.4002,0;2.2577,3.5825,0;3.1233,3.0816,0;2.9409,3.7648,0;1.2948,-.4048,0;1.0687,-1.8995,0;

Duplicates ChEBI183755_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183755_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183755_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183755_s0_p0.sdf

Formula	C₈H₁₅NO₂S
MW	189.27
InChIKey	XCEINABKQJDSRC-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	1.477
PSA	74.63
MR	54.2755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.22424
PM7_Total_Energy_ev	-2139.48859
PM7_Electronic_Energy_ev	-12330.35295
PM7_Dipole_Debye	0.68197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	214.72
PM7_COSMO_Volue_cubic_ang	235.07
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	2.55670294952122
OPENEYE_Name	(2~{S},4~{S})-2-~{tert}-butylthiazolidine-4-carboxylic acid
SMILES	C(=O)(C1CSC(N1)C(C)(C)C)O
Canonical_SMILES	OC(=O)[C@H]1CS[C@H](N1)C(C)(C)C
InChI	1/C8H15NO2S/c1-8(2,3)7-9-5(4-12-7)6(10)11/h5,7,9H,4H2,1-3H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H15NO2S/c1-8(2,3)7-9-5(4-12-7)6(10)11/h5,7,9H,4H2,1-3H3,(H,10,11)/t5-,7+/m1/s1
AuxInfo	1/1/N:5,6,7,2,3,1,4,8,9,10,11,12/E:(1,2,3)(10,11)/F:5,6,7,2,3,1,4,8,9,11,10,12/E:(1,2,3)/rA:27cCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:;s1s2;;;;;s4s5s6s7;s3s4;d1;s1;s2s4;s2;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;/rC:.1036,-.9946,0;-.3065,.9519,0;;1.3131,.9519,0;3.0551,1.9657,0;1.3241,2.9674,0;2.6905,3.3321,0;2.1896,2.4666,0;1.0014,0,0;-.7059,-1.5817,0;1.0168,-1.4022,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.7695,.7478,0;3.3056,2.3985,0;3.4879,1.7153,0;2.8047,1.5329,0;1.0737,2.5347,0;.8913,3.2179,0;1.5745,3.4002,0;2.2577,3.5825,0;3.1233,3.0816,0;2.9409,3.7648,0;1.2948,-.4048,0;1.0687,-1.8995,0;
Duplicates	ChEBI183755_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183755_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183755_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183755_s0_p0.sdf