CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190114 (104206)

Formula C₁₈H₃₂N₂O₃S

MW 356.52

InChIKey SKFVXBGHGZPOOB-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.9756

PSA 100.57

MR 101.96

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.62913

PM7_Total_Energy_ev -4079.7457

PM7_Electronic_Energy_ev -30578.0897

PM7_Dipole_Debye 6.13856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 442.24

PM7_COSMO_Volue_cubic_ang 476.99

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.7652896577639035

OPENEYE_Name ~{S}-[(~{E},2~{R})-2-acetamido-13-(methylamino)-13-oxo-tridec-3-enyl] ethanethioate

SMILES C(=CC(CSC(=O)C)NC(=O)C)CCCCCCCCC(=O)NC

Canonical_SMILES CNC(=O)CCCCCCCC/C=C/[C@@H](NC(=O)C)CSC(=O)C

InChI 1/C18H32N2O3S/c1-15(21)20-17(14-24-16(2)22)12-10-8-6-4-5-7-9-11-13-18(23)19-3/h10,12,17H,4-9,11,13-14H2,1-3H3,(H,19,23)(H,20,21)/f/h19-20H

InChI_3D 1S/C18H32N2O3S/c1-15(21)20-17(14-24-16(2)22)12-10-8-6-4-5-7-9-11-13-18(23)19-3/h10,12,17H,4-9,11,13-14H2,1-3H3,(H,19,23)(H,20,21)/b12-10+/t17-/m1/s1

AuxInfo 1/1/N:6,7,8,13,15,11,16,9,14,1,12,2,10,17,3,5,18,4,19,20,21,23,22,24/F:m/rA:56cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s3;s5;;s1;s4;s9;s10;s11;s12;s13;s14s15;;s2s17;s4s8;s3s18;d3;d4;d5;s5s17;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.5,-.866,0;-1.7321,-1.7321,0;-4.5,7.7942,0;.5,-4.3301,0;-2.5981,-2.2321,0;1,-5.1962,0;-6,8.6603,0;-.5,.866,0;-4,6.9282,0;-1,1.7321,0;-3.5,6.0622,0;-1.5,2.5981,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;.5,-2.5981,0;0,-1.7321,0;-5.5,7.7942,0;-.866,-2.2321,0;-1.7321,-.7321,0;-4,8.6603,0;-.5,-4.3301,0;1,-3.4641,0;.5,0,0;-1,-.866,0;-2.8481,-1.799,0;-2.3481,-2.6651,0;-3.0311,-2.4821,0;1.433,-4.9462,0;.567,-5.4462,0;1.25,-5.6292,0;-6.433,8.4103,0;-5.567,8.9103,0;-6.25,9.0933,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;.067,-2.8481,0;.933,-2.3481,0;.433,-1.4821,0;-5.75,7.3612,0;-.866,-2.7321,0;

Duplicates ChEBI190114

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190114.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190114.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190114.sdf

Formula	C₁₈H₃₂N₂O₃S
MW	356.52
InChIKey	SKFVXBGHGZPOOB-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.9756
PSA	100.57
MR	101.96
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.62913
PM7_Total_Energy_ev	-4079.7457
PM7_Electronic_Energy_ev	-30578.0897
PM7_Dipole_Debye	6.13856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	442.24
PM7_COSMO_Volue_cubic_ang	476.99
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.7652896577639035
OPENEYE_Name	~{S}-[(~{E},2~{R})-2-acetamido-13-(methylamino)-13-oxo-tridec-3-enyl] ethanethioate
SMILES	C(=CC(CSC(=O)C)NC(=O)C)CCCCCCCCC(=O)NC
Canonical_SMILES	CNC(=O)CCCCCCCC/C=C/[C@@H](NC(=O)C)CSC(=O)C
InChI	1/C18H32N2O3S/c1-15(21)20-17(14-24-16(2)22)12-10-8-6-4-5-7-9-11-13-18(23)19-3/h10,12,17H,4-9,11,13-14H2,1-3H3,(H,19,23)(H,20,21)/f/h19-20H
InChI_3D	1S/C18H32N2O3S/c1-15(21)20-17(14-24-16(2)22)12-10-8-6-4-5-7-9-11-13-18(23)19-3/h10,12,17H,4-9,11,13-14H2,1-3H3,(H,19,23)(H,20,21)/b12-10+/t17-/m1/s1
AuxInfo	1/1/N:6,7,8,13,15,11,16,9,14,1,12,2,10,17,3,5,18,4,19,20,21,23,22,24/F:m/rA:56cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s3;s5;;s1;s4;s9;s10;s11;s12;s13;s14s15;;s2s17;s4s8;s3s18;d3;d4;d5;s5s17;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.5,-.866,0;-1.7321,-1.7321,0;-4.5,7.7942,0;.5,-4.3301,0;-2.5981,-2.2321,0;1,-5.1962,0;-6,8.6603,0;-.5,.866,0;-4,6.9282,0;-1,1.7321,0;-3.5,6.0622,0;-1.5,2.5981,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;.5,-2.5981,0;0,-1.7321,0;-5.5,7.7942,0;-.866,-2.2321,0;-1.7321,-.7321,0;-4,8.6603,0;-.5,-4.3301,0;1,-3.4641,0;.5,0,0;-1,-.866,0;-2.8481,-1.799,0;-2.3481,-2.6651,0;-3.0311,-2.4821,0;1.433,-4.9462,0;.567,-5.4462,0;1.25,-5.6292,0;-6.433,8.4103,0;-5.567,8.9103,0;-6.25,9.0933,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;.067,-2.8481,0;.933,-2.3481,0;.433,-1.4821,0;-5.75,7.3612,0;-.866,-2.7321,0;
Duplicates	ChEBI190114
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190114.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190114.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190114.sdf