CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190081_s0_p0 (104181)

Formula C₁₆H₂₀N₂O₆S

MW 368.4

InChIKey FJTUHYOOCYRLJI-PNUDJGTNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.75

logP 1.2488

PSA 150.26

MR 94.974

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.82738

PM7_Total_Energy_ev -4556.14009

PM7_Electronic_Energy_ev -33335.4528

PM7_Dipole_Debye 6.7207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 369.6

PM7_COSMO_Volue_cubic_ang 419.12

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 3.166919196865818

OPENEYE_Name (2~{R},4~{R})-2-[(~{S})-carboxy-[(2-phenoxyacetyl)amino]methyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid

SMILES c1ccc(cc1)OCC(=O)NC(C(=O)O)C2NC(C(S2)(C)C)C(=O)O

Canonical_SMILES O=C(N[C@H]([C@@H]1N[C@@H](C(S1)(C)C)C(=O)O)C(=O)O)COc1ccccc1

InChI 1/C16H20N2O6S/c1-16(2)12(15(22)23)18-13(25-16)11(14(20)21)17-10(19)8-24-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/f/h17,20,22H

InChI_3D 1S/C16H20N2O6S/c1-16(2)12(15(22)23)18-13(25-16)11(14(20)21)17-10(19)8-24-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,15,6,8,16,10,11,9,7,12,18,17,20,21,23,19,22,24,25/E:(1,2)(4,5)(6,7)(20,21)(22,23)/F:13,14,1,2,3,4,5,15,6,8,16,10,11,9,7,12,18,17,20,23,21,22,19,24,25/E:(1,2)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;s10;s12;s12;s8;s9s11;s10s11;s8s16;d7;d8;d9;s7;s9;s6s15;s11s12;s1;s2;s3;s4;s5;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s22;s23;/rC:5.8279,5.2775,0;5.3295,4.4105,0;5.3312,6.1455,0;4.3243,4.4115,0;4.326,6.1465,0;3.8175,5.2795,0;.1036,-.9946,0;1.8157,3.5495,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;1.814,1.8174,0;1.0014,0,0;2.3148,2.6829,0;-.7059,-1.5817,0;.8157,3.5505,0;2.6785,.3165,0;1.0168,-1.4022,0;3.546,1.8157,0;2.8175,5.2805,0;.5007,1.5426,0;6.3279,5.277,0;5.5797,3.9776,0;5.5823,6.5779,0;4.0751,3.978,0;4.0778,6.5805,0;-.4893,-.1031,0;1.7695,.7478,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;1.8838,4.6654,0;2.7494,4.1646,0;1.3812,2.0679,0;1.2948,-.4048,0;2.8148,2.6824,0;1.0687,-1.8995,0;3.9788,1.5652,0;

Duplicates ChEBI190081_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190081_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190081_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190081_s0_p0.sdf

Formula	C₁₆H₂₀N₂O₆S
MW	368.4
InChIKey	FJTUHYOOCYRLJI-PNUDJGTNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.75
logP	1.2488
PSA	150.26
MR	94.974
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.82738
PM7_Total_Energy_ev	-4556.14009
PM7_Electronic_Energy_ev	-33335.4528
PM7_Dipole_Debye	6.7207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	369.6
PM7_COSMO_Volue_cubic_ang	419.12
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	3.166919196865818
OPENEYE_Name	(2~{R},4~{R})-2-[(~{S})-carboxy-[(2-phenoxyacetyl)amino]methyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid
SMILES	c1ccc(cc1)OCC(=O)NC(C(=O)O)C2NC(C(S2)(C)C)C(=O)O
Canonical_SMILES	O=C(N[C@H]([C@@H]1N[C@@H](C(S1)(C)C)C(=O)O)C(=O)O)COc1ccccc1
InChI	1/C16H20N2O6S/c1-16(2)12(15(22)23)18-13(25-16)11(14(20)21)17-10(19)8-24-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/f/h17,20,22H
InChI_3D	1S/C16H20N2O6S/c1-16(2)12(15(22)23)18-13(25-16)11(14(20)21)17-10(19)8-24-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,15,6,8,16,10,11,9,7,12,18,17,20,21,23,19,22,24,25/E:(1,2)(4,5)(6,7)(20,21)(22,23)/F:13,14,1,2,3,4,5,15,6,8,16,10,11,9,7,12,18,17,20,23,21,22,19,24,25/E:(1,2)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;s10;s12;s12;s8;s9s11;s10s11;s8s16;d7;d8;d9;s7;s9;s6s15;s11s12;s1;s2;s3;s4;s5;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s22;s23;/rC:5.8279,5.2775,0;5.3295,4.4105,0;5.3312,6.1455,0;4.3243,4.4115,0;4.326,6.1465,0;3.8175,5.2795,0;.1036,-.9946,0;1.8157,3.5495,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;1.814,1.8174,0;1.0014,0,0;2.3148,2.6829,0;-.7059,-1.5817,0;.8157,3.5505,0;2.6785,.3165,0;1.0168,-1.4022,0;3.546,1.8157,0;2.8175,5.2805,0;.5007,1.5426,0;6.3279,5.277,0;5.5797,3.9776,0;5.5823,6.5779,0;4.0751,3.978,0;4.0778,6.5805,0;-.4893,-.1031,0;1.7695,.7478,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;1.8838,4.6654,0;2.7494,4.1646,0;1.3812,2.0679,0;1.2948,-.4048,0;2.8148,2.6824,0;1.0687,-1.8995,0;3.9788,1.5652,0;
Duplicates	ChEBI190081_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190081_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190081_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190081_s0_p0.sdf