CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108588 (9205)

Formula C₂₁H₂₆O₃S

MW 358.49

InChIKey KAHZMUMWOABRNZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.4496

PSA 82.61

MR 104.353

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.28482

PM7_Total_Energy_ev -3994.05722

PM7_Electronic_Energy_ev -33242.89638

PM7_Dipole_Debye 4.53848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 368.5

PM7_COSMO_Volue_cubic_ang 461.51

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 2.8175004605111673

OPENEYE_Name 7-[5-methyl-2-(3-phenylpropyl)-3-thienyl]-7-oxo-heptanoic acid

SMILES c1ccc(cc1)CCCc2c(cc(s2)C)C(=O)CCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCC(=O)c1cc(sc1CCCc1ccccc1)C

InChI 1/C21H26O3S/c1-16-15-18(19(22)12-6-3-7-14-21(23)24)20(25-16)13-8-11-17-9-4-2-5-10-17/h2,4-5,9-10,15H,3,6-8,11-14H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H26O3S/c1-16-15-18(19(22)12-6-3-7-14-21(23)24)20(25-16)13-8-11-17-9-4-2-5-10-17/h2,4-5,9-10,15H,3,6-8,11-14H2,1H3,(H,23,24)

AuxInfo 1/1/N:13,1,21,2,3,19,20,18,4,5,14,16,15,17,6,9,8,7,11,10,12,22,23,24,25/E:(4,5)(9,10)(23,24)/F:13,1,21,2,3,19,20,18,4,5,14,16,15,17,6,9,8,7,11,10,12,22,24,23,25/E:(4,5)(9,10)/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s7;;s9;s8;s10;s11;s12;s14s15;s16;s17;s19s20;d11;d12;s12;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:7.0321,2.8011,0;6.8257,1.8226,0;6.2918,3.4734,0;5.8692,1.5133,0;5.3354,3.1642,0;;1.0015,0,0;5.1193,2.1825,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-.8587,-6.288,0;-1.2577,1.2604,0;4.1678,1.8749,0;2.2648,1.2595,0;1.1805,-1.7228,0;-.4509,-5.375,0;3.2163,1.5672,0;.7726,-2.6358,0;-.043,-4.4619,0;.3648,-3.5489,0;2.583,-.7064,0;-.2719,-7.0978,0;-1.8534,-6.3914,0;.5008,1.5426,0;7.5079,2.9549,0;7.1973,1.4881,0;6.3972,3.9622,0;5.766,1.0241,0;4.9653,3.5003,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;4.3216,1.3991,0;4.0139,2.3506,0;2.1109,1.7352,0;2.4186,.7837,0;.7239,-1.5189,0;1.637,-1.9267,0;.0056,-5.5789,0;-.9074,-5.1711,0;3.3701,1.0914,0;3.0624,2.0429,0;.3161,-2.4319,0;1.2292,-2.8398,0;.4135,-4.6659,0;-.4996,-4.258,0;-.0917,-3.345,0;.8213,-3.7528,0;-2.0573,-6.8479,0;

Duplicates CHEMBL108588

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108588.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108588.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108588.sdf

Formula	C₂₁H₂₆O₃S
MW	358.49
InChIKey	KAHZMUMWOABRNZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.4496
PSA	82.61
MR	104.353
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.28482
PM7_Total_Energy_ev	-3994.05722
PM7_Electronic_Energy_ev	-33242.89638
PM7_Dipole_Debye	4.53848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	368.5
PM7_COSMO_Volue_cubic_ang	461.51
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	2.8175004605111673
OPENEYE_Name	7-[5-methyl-2-(3-phenylpropyl)-3-thienyl]-7-oxo-heptanoic acid
SMILES	c1ccc(cc1)CCCc2c(cc(s2)C)C(=O)CCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCC(=O)c1cc(sc1CCCc1ccccc1)C
InChI	1/C21H26O3S/c1-16-15-18(19(22)12-6-3-7-14-21(23)24)20(25-16)13-8-11-17-9-4-2-5-10-17/h2,4-5,9-10,15H,3,6-8,11-14H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H26O3S/c1-16-15-18(19(22)12-6-3-7-14-21(23)24)20(25-16)13-8-11-17-9-4-2-5-10-17/h2,4-5,9-10,15H,3,6-8,11-14H2,1H3,(H,23,24)
AuxInfo	1/1/N:13,1,21,2,3,19,20,18,4,5,14,16,15,17,6,9,8,7,11,10,12,22,23,24,25/E:(4,5)(9,10)(23,24)/F:13,1,21,2,3,19,20,18,4,5,14,16,15,17,6,9,8,7,11,10,12,22,24,23,25/E:(4,5)(9,10)/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s7;;s9;s8;s10;s11;s12;s14s15;s16;s17;s19s20;d11;d12;s12;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:7.0321,2.8011,0;6.8257,1.8226,0;6.2918,3.4734,0;5.8692,1.5133,0;5.3354,3.1642,0;;1.0015,0,0;5.1193,2.1825,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-.8587,-6.288,0;-1.2577,1.2604,0;4.1678,1.8749,0;2.2648,1.2595,0;1.1805,-1.7228,0;-.4509,-5.375,0;3.2163,1.5672,0;.7726,-2.6358,0;-.043,-4.4619,0;.3648,-3.5489,0;2.583,-.7064,0;-.2719,-7.0978,0;-1.8534,-6.3914,0;.5008,1.5426,0;7.5079,2.9549,0;7.1973,1.4881,0;6.3972,3.9622,0;5.766,1.0241,0;4.9653,3.5003,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;4.3216,1.3991,0;4.0139,2.3506,0;2.1109,1.7352,0;2.4186,.7837,0;.7239,-1.5189,0;1.637,-1.9267,0;.0056,-5.5789,0;-.9074,-5.1711,0;3.3701,1.0914,0;3.0624,2.0429,0;.3161,-2.4319,0;1.2292,-2.8398,0;.4135,-4.6659,0;-.4996,-4.258,0;-.0917,-3.345,0;.8213,-3.7528,0;-2.0573,-6.8479,0;
Duplicates	CHEMBL108588
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108588.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108588.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108588.sdf