CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183755_s0_p7 (98538)

Formula C₈H₁₅NO₂S

MW 189.27

InChIKey XCEINABKQJDSRC-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 1.6912

PSA 79.21

MR 55.2382

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.49542

PM7_Total_Energy_ev -2138.40371

PM7_Electronic_Energy_ev -12622.36253

PM7_Dipole_Debye 10.53442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 205.45

PM7_COSMO_Volue_cubic_ang 233.08

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -5.297

PM7_Electronigativity_ev 5.297

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 3.4292604497677828

OPENEYE_Name (2~{S},4~{S})-2-~{tert}-butylthiazolidin-3-ium-4-carboxylate

SMILES C(=O)(C1CSC([NH2+]1)C(C)(C)C)[O-]

Canonical_SMILES OC(=O)[C@H]1CS[C@H]([NH2+]1)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/h9H

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)/p+1/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:m/E:m/rA:27cCCCCCCCCN+OO-SHHHHHHHHHHHHHHH/rB:;s1s2;;;;;s4s5s6s7;s3s4;d1;s1;s2s4;s2;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;/rC:.1814,-1.7406,0;-.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;-.6282,-2.3276,0;1.0946,-2.1481,0;.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;1.4903,-.1047,0;.9488,-.4972,0;

Duplicates ChEBI183755_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183755_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183755_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183755_s0_p7.sdf

Formula	C₈H₁₅NO₂S
MW	189.27
InChIKey	XCEINABKQJDSRC-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	1.6912
PSA	79.21
MR	55.2382
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.49542
PM7_Total_Energy_ev	-2138.40371
PM7_Electronic_Energy_ev	-12622.36253
PM7_Dipole_Debye	10.53442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	205.45
PM7_COSMO_Volue_cubic_ang	233.08
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-5.297
PM7_Electronigativity_ev	5.297
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	3.4292604497677828
OPENEYE_Name	(2~{S},4~{S})-2-~{tert}-butylthiazolidin-3-ium-4-carboxylate
SMILES	C(=O)(C1CSC([NH2+]1)C(C)(C)C)[O-]
Canonical_SMILES	OC(=O)[C@H]1CS[C@H]([NH2+]1)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/h9H
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)/p+1/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:m/E:m/rA:27cCCCCCCCCN+OO-SHHHHHHHHHHHHHHH/rB:;s1s2;;;;;s4s5s6s7;s3s4;d1;s1;s2s4;s2;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;/rC:.1814,-1.7406,0;-.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;-.6282,-2.3276,0;1.0946,-2.1481,0;.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;1.4903,-.1047,0;.9488,-.4972,0;
Duplicates	ChEBI183755_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183755_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183755_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183755_s0_p7.sdf