CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186196_s0 (100745)

Formula C₂₃H₃₈O₃S

MW 394.61

InChIKey UUOPRYPOAXYNLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 20

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 5.7451

PSA 82.83

MR 120.894

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.43087

PM7_Total_Energy_ev -4400.06438

PM7_Electronic_Energy_ev -41381.05765

PM7_Dipole_Debye 2.37107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 401.51

PM7_COSMO_Volue_cubic_ang 564.23

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 8.685

PM7_Global_Hardness_ev 4.3425

PM7_Global_Softness_ev 0.23028209556706966

PM7_Chemical_Potential_ev -4.9895

PM7_Electronigativity_ev 4.9895

PM7_Back_Donation_Energy_ev -1.085625

PM7_Electrophilicity_ev 2.866449078871618

OPENEYE_Name ~{S}-[(2~{S})-2,3-dihydroxypropyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenethioate

SMILES C(=CCC=CCCCC(=O)SCC(CO)O)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)SC[C@H](CO)O

InChI 1/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3

InChI_3D 1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1

AuxInfo 1/0/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,21,22,23,9,25,26,24,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;;;s21s22;d9;s21;s23;s9s22;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;4.5,-9.5263,0;3.5,-7.7942,0;4,-8.6603,0;1.5,-7.7942,0;5,-10.3923,0;3.134,-9.1603,0;3,-6.9282,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;4.933,-9.2763,0;4.067,-9.7763,0;3.067,-8.0442,0;3.933,-7.5442,0;4.433,-8.4103,0;5.5,-10.3923,0;3.134,-9.6603,0;

Duplicates ChEBI186196_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186196_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186196_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186196_s0.sdf

Formula	C₂₃H₃₈O₃S
MW	394.61
InChIKey	UUOPRYPOAXYNLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	20
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	5.7451
PSA	82.83
MR	120.894
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.43087
PM7_Total_Energy_ev	-4400.06438
PM7_Electronic_Energy_ev	-41381.05765
PM7_Dipole_Debye	2.37107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	401.51
PM7_COSMO_Volue_cubic_ang	564.23
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	8.685
PM7_Global_Hardness_ev	4.3425
PM7_Global_Softness_ev	0.23028209556706966
PM7_Chemical_Potential_ev	-4.9895
PM7_Electronigativity_ev	4.9895
PM7_Back_Donation_Energy_ev	-1.085625
PM7_Electrophilicity_ev	2.866449078871618
OPENEYE_Name	~{S}-[(2~{S})-2,3-dihydroxypropyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenethioate
SMILES	C(=CCC=CCCCC(=O)SCC(CO)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)SC[C@H](CO)O
InChI	1/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3
InChI_3D	1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1
AuxInfo	1/0/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,21,22,23,9,25,26,24,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;;;s21s22;d9;s21;s23;s9s22;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;4.5,-9.5263,0;3.5,-7.7942,0;4,-8.6603,0;1.5,-7.7942,0;5,-10.3923,0;3.134,-9.1603,0;3,-6.9282,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;4.933,-9.2763,0;4.067,-9.7763,0;3.067,-8.0442,0;3.933,-7.5442,0;4.433,-8.4103,0;5.5,-10.3923,0;3.134,-9.6603,0;
Duplicates	ChEBI186196_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186196_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186196_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186196_s0.sdf