CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186054 (100617)

Formula C₂₅H₃₆O₂S

MW 400.62

InChIKey YOPBWSZRYHDZAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 17

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.27

logP 7.937

PSA 54.54

MR 124.814

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.81811

PM7_Total_Energy_ev -4323.22668

PM7_Electronic_Energy_ev -39312.50273

PM7_Dipole_Debye 1.85855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 431.16

PM7_COSMO_Volue_cubic_ang 576.61

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 2.606731548311991

OPENEYE_Name 3-thienylmethyl (5~{E},8~{E},11~{E},14~{E})-icosa-5,8,11,14-tetraenoate

SMILES c1cscc1COC(=O)CCCC=CCC=CCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCc1cscc1

InChI 1/C25H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(26)27-22-24-20-21-28-23-24/h6-7,9-10,12-13,15-16,20-21,23H,2-5,8,11,14,17-19,22H2,1H3

InChI_3D 1S/C25H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(26)27-22-24-20-21-28-23-24/h6-7,9-10,12-13,15-16,20-21,23H,2-5,8,11,14,17-19,22H2,1H3/b7-6+,10-9+,13-12+,16-15+

AuxInfo 1/0/N:14,22,25,24,20,12,10,18,8,6,16,5,7,17,9,11,19,23,21,1,2,15,3,4,13,26,27,28/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;w5;w6;;;w9;w10;;;s4;s5s6;s7s9;s8s10;s11;s12;s13;s14;s19s21;s20;s22s24;d13;s13s15;s2s3;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;7.2774,-7.1842,0;8.451,-8.8037,0;6.2828,-7.2875,0;9.4457,-8.7003,0;5.1092,-5.6681,0;10.6193,-10.3198,0;4.1145,-5.7714,0;11.614,-10.2165,0;1.7673,-2.5325,0;14.548,-14.2651,0;1.5883,-.8097,0;7.8642,-7.9939,0;5.696,-6.4778,0;10.0325,-9.5101,0;3.5277,-4.9617,0;12.2008,-11.0262,0;2.3541,-3.3422,0;13.9612,-13.4554,0;2.9409,-4.152,0;12.7876,-11.8359,0;13.3744,-12.6456,0;.7726,-2.6358,0;2.1751,-1.6195,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;7.4813,-6.7277,0;8.2471,-9.2602,0;6.0789,-7.7441,0;9.6496,-8.2438,0;5.3131,-5.2116,0;10.4154,-10.7763,0;3.9106,-6.2279,0;11.8179,-9.7599,0;14.1431,-14.5585,0;14.9529,-13.9717,0;14.8414,-14.6699,0;1.1834,-1.1031,0;1.9932,-.5163,0;7.4594,-8.2873,0;8.2691,-7.7005,0;6.1008,-6.1844,0;5.2911,-6.7712,0;9.6276,-9.8035,0;10.4374,-9.2167,0;3.9326,-4.6683,0;3.1228,-5.2551,0;11.7959,-11.3196,0;12.6056,-10.7328,0;1.9492,-3.6356,0;2.7589,-3.0488,0;14.366,-13.162,0;13.5563,-13.7488,0;3.3458,-3.8586,0;2.536,-4.4454,0;12.3827,-12.1293,0;13.1924,-11.5425,0;13.7792,-12.3522,0;12.9695,-12.939,0;

Duplicates ChEBI186054

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186054.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186054.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186054.sdf

Formula	C₂₅H₃₆O₂S
MW	400.62
InChIKey	YOPBWSZRYHDZAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	17
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.27
logP	7.937
PSA	54.54
MR	124.814
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.81811
PM7_Total_Energy_ev	-4323.22668
PM7_Electronic_Energy_ev	-39312.50273
PM7_Dipole_Debye	1.85855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	431.16
PM7_COSMO_Volue_cubic_ang	576.61
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	2.606731548311991
OPENEYE_Name	3-thienylmethyl (5~{E},8~{E},11~{E},14~{E})-icosa-5,8,11,14-tetraenoate
SMILES	c1cscc1COC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCc1cscc1
InChI	1/C25H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(26)27-22-24-20-21-28-23-24/h6-7,9-10,12-13,15-16,20-21,23H,2-5,8,11,14,17-19,22H2,1H3
InChI_3D	1S/C25H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(26)27-22-24-20-21-28-23-24/h6-7,9-10,12-13,15-16,20-21,23H,2-5,8,11,14,17-19,22H2,1H3/b7-6+,10-9+,13-12+,16-15+
AuxInfo	1/0/N:14,22,25,24,20,12,10,18,8,6,16,5,7,17,9,11,19,23,21,1,2,15,3,4,13,26,27,28/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;w5;w6;;;w9;w10;;;s4;s5s6;s7s9;s8s10;s11;s12;s13;s14;s19s21;s20;s22s24;d13;s13s15;s2s3;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;7.2774,-7.1842,0;8.451,-8.8037,0;6.2828,-7.2875,0;9.4457,-8.7003,0;5.1092,-5.6681,0;10.6193,-10.3198,0;4.1145,-5.7714,0;11.614,-10.2165,0;1.7673,-2.5325,0;14.548,-14.2651,0;1.5883,-.8097,0;7.8642,-7.9939,0;5.696,-6.4778,0;10.0325,-9.5101,0;3.5277,-4.9617,0;12.2008,-11.0262,0;2.3541,-3.3422,0;13.9612,-13.4554,0;2.9409,-4.152,0;12.7876,-11.8359,0;13.3744,-12.6456,0;.7726,-2.6358,0;2.1751,-1.6195,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;7.4813,-6.7277,0;8.2471,-9.2602,0;6.0789,-7.7441,0;9.6496,-8.2438,0;5.3131,-5.2116,0;10.4154,-10.7763,0;3.9106,-6.2279,0;11.8179,-9.7599,0;14.1431,-14.5585,0;14.9529,-13.9717,0;14.8414,-14.6699,0;1.1834,-1.1031,0;1.9932,-.5163,0;7.4594,-8.2873,0;8.2691,-7.7005,0;6.1008,-6.1844,0;5.2911,-6.7712,0;9.6276,-9.8035,0;10.4374,-9.2167,0;3.9326,-4.6683,0;3.1228,-5.2551,0;11.7959,-11.3196,0;12.6056,-10.7328,0;1.9492,-3.6356,0;2.7589,-3.0488,0;14.366,-13.162,0;13.5563,-13.7488,0;3.3458,-3.8586,0;2.536,-4.4454,0;12.3827,-12.1293,0;13.1924,-11.5425,0;13.7792,-12.3522,0;12.9695,-12.939,0;
Duplicates	ChEBI186054
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186054.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186054.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186054.sdf