CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183890_s0_p0 (98638)

Formula C₁₅H₂₉NO₂S

MW 287.46

InChIKey FNBSOIBCKUUVJJ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 48

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 4.3518

PSA 74.63

MR 88.1845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.0703

PM7_Total_Energy_ev -3189.10163

PM7_Electronic_Energy_ev -21920.1319

PM7_Dipole_Debye 2.28815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 364.03

PM7_COSMO_Volue_cubic_ang 386.5

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 2.625090572848858

OPENEYE_Name (2~{S},4~{R})-2-undecylthiazolidine-4-carboxylic acid

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

Canonical_SMILES CCCCCCCCCCC[C@@H]1SC[C@H](N1)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/h17H

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)/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:5,7,9,11,13,15,14,12,10,8,6,2,3,4,1,16,18,17,19/rA:48cCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:.1036,-.9946,0;-.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;-.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;-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;1.2948,-.4048,0;1.0687,-1.8995,0;

Duplicates ChEBI183890_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183890_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183890_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183890_s0_p0.sdf

Formula	C₁₅H₂₉NO₂S
MW	287.46
InChIKey	FNBSOIBCKUUVJJ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	48
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	4.3518
PSA	74.63
MR	88.1845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.0703
PM7_Total_Energy_ev	-3189.10163
PM7_Electronic_Energy_ev	-21920.1319
PM7_Dipole_Debye	2.28815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	364.03
PM7_COSMO_Volue_cubic_ang	386.5
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	2.625090572848858
OPENEYE_Name	(2~{S},4~{R})-2-undecylthiazolidine-4-carboxylic acid
SMILES	C(=O)(C1CSC(N1)CCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCC[C@@H]1SC[C@H](N1)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/h17H
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)/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:5,7,9,11,13,15,14,12,10,8,6,2,3,4,1,16,18,17,19/rA:48cCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:.1036,-.9946,0;-.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;-.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;-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;1.2948,-.4048,0;1.0687,-1.8995,0;
Duplicates	ChEBI183890_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183890_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183890_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183890_s0_p0.sdf