CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108934 (9562)

Formula C₂₂H₃₀O₂S

MW 358.54

InChIKey VEDOFFKZYBQDRR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 6.27

logP 6.2812

PSA 65.54

MR 108.58

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.17367

PM7_Total_Energy_ev -3875.68429

PM7_Electronic_Energy_ev -34604.1455

PM7_Dipole_Debye 0.95678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.136

PM7_COSMO_Area_square_ang 349.41

PM7_COSMO_Volue_cubic_ang 492.75

PM7_Electron_Affinity_ev 0.136

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 2.283155710955711

OPENEYE_Name 7-[4-(5-phenylpentyl)-2-thienyl]heptanoic acid

SMILES c1ccc(cc1)CCCCCc2cc(sc2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1scc(c1)CCCCCc1ccccc1

InChI 1/C22H30O2S/c23-22(24)16-10-2-1-9-15-21-17-20(18-25-21)14-8-4-7-13-19-11-5-3-6-12-19/h3,5-6,11-12,17-18H,1-2,4,7-10,13-16H2,(H,23,24)/f/h23H

InChI_3D 1S/C22H30O2S/c23-22(24)16-10-2-1-9-15-21-17-20(18-25-21)14-8-4-7-13-19-11-5-3-6-12-19/h3,5-6,11-12,17-18H,1-2,4,7-10,13-16H2,(H,23,24)

AuxInfo 1/1/N:21,22,1,20,2,3,16,17,18,19,4,5,12,13,14,15,6,7,8,9,10,11,23,24,25/E:(5,6)(11,12)(23,24)/F:21,22,1,20,2,3,16,17,18,19,4,5,12,13,14,15,6,7,8,9,10,11,24,23,25/E:(5,6)(11,12)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18;s19s21;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:5.7021,-6.4862,0;4.7077,-6.5924,0;6.1126,-5.5743,0;4.1178,-5.7785,0;5.5227,-4.7604,0;;1.3133,.9518,0;4.5224,-4.8584,0;1.0015,0,0;-.3065,.9518,0;-6.9648,3.1122,0;3.9355,-4.0486,0;1.5883,-.8097,0;-1.2577,1.2604,0;-6.0136,2.8036,0;3.3487,-3.2389,0;2.1751,-1.6195,0;-2.2089,1.5691,0;-5.0624,2.4949,0;2.7619,-2.4292,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-7.1731,4.0902,0;-7.7077,2.4427,0;.5008,1.5426,0;5.9955,-6.8911,0;4.5044,-7.0493,0;6.61,-5.5234,0;3.6207,-5.8316,0;5.728,-4.3045,0;-.2944,-.4041,0;1.789,1.1056,0;3.5307,-4.342,0;4.3404,-3.7552,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-5.8593,3.2791,0;-6.1679,2.328,0;2.9439,-3.5323,0;3.7536,-2.9455,0;2.58,-1.326,0;1.7703,-1.9129,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-4.9081,2.9705,0;-5.2167,2.0193,0;2.3571,-2.7226,0;3.1668,-2.1358,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-8.1832,2.5971,0;

Duplicates CHEMBL108934

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108934.sdf

Formula	C₂₂H₃₀O₂S
MW	358.54
InChIKey	VEDOFFKZYBQDRR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	6.27
logP	6.2812
PSA	65.54
MR	108.58
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.17367
PM7_Total_Energy_ev	-3875.68429
PM7_Electronic_Energy_ev	-34604.1455
PM7_Dipole_Debye	0.95678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.136
PM7_COSMO_Area_square_ang	349.41
PM7_COSMO_Volue_cubic_ang	492.75
PM7_Electron_Affinity_ev	0.136
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	2.283155710955711
OPENEYE_Name	7-[4-(5-phenylpentyl)-2-thienyl]heptanoic acid
SMILES	c1ccc(cc1)CCCCCc2cc(sc2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1scc(c1)CCCCCc1ccccc1
InChI	1/C22H30O2S/c23-22(24)16-10-2-1-9-15-21-17-20(18-25-21)14-8-4-7-13-19-11-5-3-6-12-19/h3,5-6,11-12,17-18H,1-2,4,7-10,13-16H2,(H,23,24)/f/h23H
InChI_3D	1S/C22H30O2S/c23-22(24)16-10-2-1-9-15-21-17-20(18-25-21)14-8-4-7-13-19-11-5-3-6-12-19/h3,5-6,11-12,17-18H,1-2,4,7-10,13-16H2,(H,23,24)
AuxInfo	1/1/N:21,22,1,20,2,3,16,17,18,19,4,5,12,13,14,15,6,7,8,9,10,11,23,24,25/E:(5,6)(11,12)(23,24)/F:21,22,1,20,2,3,16,17,18,19,4,5,12,13,14,15,6,7,8,9,10,11,24,23,25/E:(5,6)(11,12)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18;s19s21;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:5.7021,-6.4862,0;4.7077,-6.5924,0;6.1126,-5.5743,0;4.1178,-5.7785,0;5.5227,-4.7604,0;;1.3133,.9518,0;4.5224,-4.8584,0;1.0015,0,0;-.3065,.9518,0;-6.9648,3.1122,0;3.9355,-4.0486,0;1.5883,-.8097,0;-1.2577,1.2604,0;-6.0136,2.8036,0;3.3487,-3.2389,0;2.1751,-1.6195,0;-2.2089,1.5691,0;-5.0624,2.4949,0;2.7619,-2.4292,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-7.1731,4.0902,0;-7.7077,2.4427,0;.5008,1.5426,0;5.9955,-6.8911,0;4.5044,-7.0493,0;6.61,-5.5234,0;3.6207,-5.8316,0;5.728,-4.3045,0;-.2944,-.4041,0;1.789,1.1056,0;3.5307,-4.342,0;4.3404,-3.7552,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-5.8593,3.2791,0;-6.1679,2.328,0;2.9439,-3.5323,0;3.7536,-2.9455,0;2.58,-1.326,0;1.7703,-1.9129,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-4.9081,2.9705,0;-5.2167,2.0193,0;2.3571,-2.7226,0;3.1668,-2.1358,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-8.1832,2.5971,0;
Duplicates	CHEMBL108934
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108934.sdf