CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190081_s0_p7 (104182)

Formula C₁₆H₁₉N₂O₆S

MW 367.4

InChIKey FJTUHYOOCYRLJI-SVGARULANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.67

logP 1.463

PSA 154.84

MR 95.9367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.71892

PM7_Total_Energy_ev -4544.82936

PM7_Electronic_Energy_ev -33417.66788

PM7_Dipole_Debye 18.0838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.548

PM7_LUMO_Energy_ev 1.562

PM7_COSMO_Area_square_ang 361.13

PM7_COSMO_Volue_cubic_ang 416.04

PM7_Electron_Affinity_ev -1.562

PM7_Ionization_Energy_ev 6.548

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -2.493

PM7_Electronigativity_ev 2.493

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 0.7663438964241677

OPENEYE_Name (2~{R},4~{R})-2-[(~{S})-carboxylato-[(2-phenoxyacetyl)amino]methyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxylate

SMILES c1ccc(cc1)OCC(=O)NC(C(=O)[O-])C2[NH2+]C(C(S2)(C)C)C(=O)[O-]

Canonical_SMILES O=C(N[C@H]([C@@H]1[NH2+][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)/p-1/fC16H19N2O6S/h17-18H/q-1

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)/p+1/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:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+NOOOO-O-OSHHHHHHHHHHHHHHHHHHH/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;s17;/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;.1814,-1.7406,0;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;-.6282,-2.3276,0;.8157,3.5505,0;2.6785,.3165,0;1.0946,-2.1481,0;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;1.4903,-.1047,0;2.8148,2.6824,0;.9488,-.4972,0;

Duplicates ChEBI190081_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190081_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190081_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190081_s0_p7.sdf

Formula	C₁₆H₁₉N₂O₆S
MW	367.4
InChIKey	FJTUHYOOCYRLJI-SVGARULANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.67
logP	1.463
PSA	154.84
MR	95.9367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.71892
PM7_Total_Energy_ev	-4544.82936
PM7_Electronic_Energy_ev	-33417.66788
PM7_Dipole_Debye	18.0838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.548
PM7_LUMO_Energy_ev	1.562
PM7_COSMO_Area_square_ang	361.13
PM7_COSMO_Volue_cubic_ang	416.04
PM7_Electron_Affinity_ev	-1.562
PM7_Ionization_Energy_ev	6.548
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-2.493
PM7_Electronigativity_ev	2.493
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	0.7663438964241677
OPENEYE_Name	(2~{R},4~{R})-2-[(~{S})-carboxylato-[(2-phenoxyacetyl)amino]methyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxylate
SMILES	c1ccc(cc1)OCC(=O)NC(C(=O)[O-])C2[NH2+]C(C(S2)(C)C)C(=O)[O-]
Canonical_SMILES	O=C(N[C@H]([C@@H]1[NH2+][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)/p-1/fC16H19N2O6S/h17-18H/q-1
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)/p+1/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:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+NOOOO-O-OSHHHHHHHHHHHHHHHHHHH/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;s17;/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;.1814,-1.7406,0;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;-.6282,-2.3276,0;.8157,3.5505,0;2.6785,.3165,0;1.0946,-2.1481,0;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;1.4903,-.1047,0;2.8148,2.6824,0;.9488,-.4972,0;
Duplicates	ChEBI190081_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190081_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190081_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190081_s0_p7.sdf