CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108094 (8655)

Formula C₁₈H₂₂O₂S

MW 302.43

InChIKey CDZNJLGNDBFKBZ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.7208

PSA 65.54

MR 89.3518

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.09328

PM7_Total_Energy_ev -3275.96107

PM7_Electronic_Energy_ev -23183.55377

PM7_Dipole_Debye 1.9433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 352.4

PM7_COSMO_Volue_cubic_ang 392.12

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.4944911099452023

OPENEYE_Name 5-[3-(3-phenylpropyl)-2-thienyl]pentanoic acid

SMILES c1ccc(cc1)CCCc2ccsc2CCCCC(=O)O

Canonical_SMILES OC(=O)CCCCc1sccc1CCCc1ccccc1

InChI 1/C18H22O2S/c19-18(20)12-5-4-11-17-16(13-14-21-17)10-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)/f/h19H

InChI_3D 1S/C18H22O2S/c19-18(20)12-5-4-11-17-16(13-14-21-17)10-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,19,20,21/E:(2,3)(7,8)(19,20)/F:1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,20,19,21/E:(2,3)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;;s8;s9;s10;s11;s12s13;s14;s15s17;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;-.3065,.9518,0;3.3487,-3.2389,0;1.0015,0,0;1.3133,.9518,0;6.0707,2.4902,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.2648,1.2595,0;5.1193,2.1825,0;2.1751,-1.6195,0;3.2163,1.5672,0;4.1678,1.8749,0;6.813,1.82,0;6.28,3.4681,0;.5008,1.5426,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;-.7821,1.1061,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.1109,1.7352,0;2.4186,.7837,0;5.2731,1.7068,0;4.9654,2.6583,0;1.7703,-1.9129,0;2.58,-1.326,0;3.0624,2.0429,0;3.3701,1.0914,0;4.3216,1.3991,0;4.0139,2.3506,0;6.7558,3.6219,0;

Duplicates CHEMBL108094

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108094.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108094.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108094.sdf

Formula	C₁₈H₂₂O₂S
MW	302.43
InChIKey	CDZNJLGNDBFKBZ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.7208
PSA	65.54
MR	89.3518
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.09328
PM7_Total_Energy_ev	-3275.96107
PM7_Electronic_Energy_ev	-23183.55377
PM7_Dipole_Debye	1.9433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	352.4
PM7_COSMO_Volue_cubic_ang	392.12
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.4944911099452023
OPENEYE_Name	5-[3-(3-phenylpropyl)-2-thienyl]pentanoic acid
SMILES	c1ccc(cc1)CCCc2ccsc2CCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCc1sccc1CCCc1ccccc1
InChI	1/C18H22O2S/c19-18(20)12-5-4-11-17-16(13-14-21-17)10-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)/f/h19H
InChI_3D	1S/C18H22O2S/c19-18(20)12-5-4-11-17-16(13-14-21-17)10-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,19,20,21/E:(2,3)(7,8)(19,20)/F:1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,20,19,21/E:(2,3)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;;s8;s9;s10;s11;s12s13;s14;s15s17;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;-.3065,.9518,0;3.3487,-3.2389,0;1.0015,0,0;1.3133,.9518,0;6.0707,2.4902,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.2648,1.2595,0;5.1193,2.1825,0;2.1751,-1.6195,0;3.2163,1.5672,0;4.1678,1.8749,0;6.813,1.82,0;6.28,3.4681,0;.5008,1.5426,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;-.7821,1.1061,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.1109,1.7352,0;2.4186,.7837,0;5.2731,1.7068,0;4.9654,2.6583,0;1.7703,-1.9129,0;2.58,-1.326,0;3.0624,2.0429,0;3.3701,1.0914,0;4.3216,1.3991,0;4.0139,2.3506,0;6.7558,3.6219,0;
Duplicates	CHEMBL108094
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108094.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108094.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108094.sdf