CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183890_s0_p7 (98639)

Formula C₁₅H₂₉NO₂S

MW 287.46

InChIKey FNBSOIBCKUUVJJ-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 11

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 3

logP 4.566

PSA 79.21

MR 89.1472

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.86513

PM7_Total_Energy_ev -3188.08999

PM7_Electronic_Energy_ev -22039.19843

PM7_Dipole_Debye 10.70229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 362.61

PM7_COSMO_Volue_cubic_ang 386.82

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -5.3685

PM7_Electronigativity_ev 5.3685

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 3.562080367074527

OPENEYE_Name (2~{S},4~{R})-2-undecylthiazolidin-3-ium-4-carboxylate

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

Canonical_SMILES CCCCCCCCCCC[C@@H]1SC[C@H]([NH2+]1)C(=O)O

InChI 1/C15H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-14-16-13(12-19-14)15(17)18/h13-14,16H,2-12H2,1H3,(H,17,18)/f/h16H

InChI_3D 1S/C15H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-14-16-13(12-19-14)15(17)18/h13-14,16H,2-12H2,1H3,(H,17,18)/p+1/t13-,14-/m0/s1

AuxInfo 1/1/N:5,7,9,11,13,15,14,12,10,8,6,2,3,4,1,16,17,18,19/E:(17,18)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s3s4;d1;s1;s2s4;s2;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:.1814,-1.7406,0;-.3065,.9519,0;;1.3131,.9519,0;-5.0992,7.8399,0;2.1896,2.4666,0;-4.2337,7.3391,0;2.6905,3.3321,0;-3.3681,6.8382,0;1.825,3.833,0;-2.5026,6.3373,0;.9595,4.3338,0;-1.6371,5.8364,0;.0939,4.8347,0;-.7716,5.3356,0;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;-5.3496,7.4072,0;-4.8488,8.2727,0;-5.532,8.0904,0;1.7569,2.717,0;2.6224,2.2161,0;-3.9832,7.7718,0;-4.4841,6.9063,0;3.1233,3.0816,0;2.9409,3.7648,0;-3.1177,7.271,0;-3.6186,6.4054,0;1.5745,3.4002,0;2.0754,4.2657,0;-2.2522,6.7701,0;-2.7531,5.9046,0;.709,3.9011,0;1.2099,4.7666,0;-1.3867,6.2692,0;-1.8875,5.4037,0;-.1565,4.4019,0;.3444,5.2675,0;-.5211,5.7683,0;-1.022,4.9028,0;1.4903,-.1047,0;.9488,-.4972,0;

Duplicates ChEBI183890_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183890_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183890_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183890_s0_p7.sdf

Formula	C₁₅H₂₉NO₂S
MW	287.46
InChIKey	FNBSOIBCKUUVJJ-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	11
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	3
logP	4.566
PSA	79.21
MR	89.1472
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.86513
PM7_Total_Energy_ev	-3188.08999
PM7_Electronic_Energy_ev	-22039.19843
PM7_Dipole_Debye	10.70229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	362.61
PM7_COSMO_Volue_cubic_ang	386.82
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-5.3685
PM7_Electronigativity_ev	5.3685
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	3.562080367074527
OPENEYE_Name	(2~{S},4~{R})-2-undecylthiazolidin-3-ium-4-carboxylate
SMILES	C(=O)(C1CSC([NH2+]1)CCCCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCCC[C@@H]1SC[C@H]([NH2+]1)C(=O)O
InChI	1/C15H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-14-16-13(12-19-14)15(17)18/h13-14,16H,2-12H2,1H3,(H,17,18)/f/h16H
InChI_3D	1S/C15H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-14-16-13(12-19-14)15(17)18/h13-14,16H,2-12H2,1H3,(H,17,18)/p+1/t13-,14-/m0/s1
AuxInfo	1/1/N:5,7,9,11,13,15,14,12,10,8,6,2,3,4,1,16,17,18,19/E:(17,18)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s3s4;d1;s1;s2s4;s2;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:.1814,-1.7406,0;-.3065,.9519,0;;1.3131,.9519,0;-5.0992,7.8399,0;2.1896,2.4666,0;-4.2337,7.3391,0;2.6905,3.3321,0;-3.3681,6.8382,0;1.825,3.833,0;-2.5026,6.3373,0;.9595,4.3338,0;-1.6371,5.8364,0;.0939,4.8347,0;-.7716,5.3356,0;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;-5.3496,7.4072,0;-4.8488,8.2727,0;-5.532,8.0904,0;1.7569,2.717,0;2.6224,2.2161,0;-3.9832,7.7718,0;-4.4841,6.9063,0;3.1233,3.0816,0;2.9409,3.7648,0;-3.1177,7.271,0;-3.6186,6.4054,0;1.5745,3.4002,0;2.0754,4.2657,0;-2.2522,6.7701,0;-2.7531,5.9046,0;.709,3.9011,0;1.2099,4.7666,0;-1.3867,6.2692,0;-1.8875,5.4037,0;-.1565,4.4019,0;.3444,5.2675,0;-.5211,5.7683,0;-1.022,4.9028,0;1.4903,-.1047,0;.9488,-.4972,0;
Duplicates	ChEBI183890_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183890_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183890_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183890_s0_p7.sdf