CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108415 (8998)

Formula C₂₂H₃₀O₂S

MW 358.54

InChIKey QMXLXSYXJOJQSN-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 12

Unbranched_Chain 5

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 6.19

logP 6.1371

PSA 65.54

MR 108.32

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.62425

PM7_Total_Energy_ev -3875.77615

PM7_Electronic_Energy_ev -33172.30856

PM7_Dipole_Debye 1.77438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 385.24

PM7_COSMO_Volue_cubic_ang 486.99

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.4705

PM7_Electronigativity_ev 4.4705

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.3246912004187505

OPENEYE_Name 2,2-dimethyl-7-[3-(3-phenylpropyl)-2-thienyl]heptanoic acid

SMILES c1ccc(cc1)CCCc2ccsc2CCCCCC(C(=O)O)(C)C

Canonical_SMILES OC(=O)C(CCCCCc1sccc1CCCc1ccccc1)(C)C

InChI 1/C22H30O2S/c1-22(2,21(23)24)16-8-4-7-14-20-19(15-17-25-20)13-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,15,17H,4,7-9,12-14,16H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H30O2S/c1-22(2,21(23)24)16-8-4-7-14-20-19(15-17-25-20)13-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,15,17H,4,7-9,12-14,16H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:12,13,1,19,2,3,18,20,17,4,5,14,15,16,6,21,7,8,9,10,11,22,23,24,25/E:(1,2)(5,6)(10,11)(23,24)/F:12,13,1,19,2,3,18,20,17,4,5,14,15,16,6,21,7,8,9,10,11,22,24,23,25/E:(1,2)(5,6)(10,11)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;;;;s8;s9;s10;s14s15;s16;s18;s19;s20;s11s12s13s21;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/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;6.0423,-.6719,0;6.6861,.5872,0;4.7831,-.0281,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.2648,1.2595,0;2.1751,-1.6195,0;3.2163,1.5672,0;4.1678,1.8749,0;5.1193,2.1825,0;5.4269,1.231,0;5.7346,.2796,0;7.0202,-.8812,0;5.3721,-1.4141,0;.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;6.84,.1115,0;6.5323,1.063,0;7.1619,.7411,0;4.6293,.4476,0;4.937,-.5039,0;4.3074,-.182,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.4186,.7837,0;2.1109,1.7352,0;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;4.9654,2.6583,0;5.595,2.3364,0;4.9512,1.0772,0;5.9027,1.3849,0;5.526,-1.8899,0;

Duplicates CHEMBL108415

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108415.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108415.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108415.sdf

Formula	C₂₂H₃₀O₂S
MW	358.54
InChIKey	QMXLXSYXJOJQSN-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	12
Unbranched_Chain	5
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	6.19
logP	6.1371
PSA	65.54
MR	108.32
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.62425
PM7_Total_Energy_ev	-3875.77615
PM7_Electronic_Energy_ev	-33172.30856
PM7_Dipole_Debye	1.77438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	385.24
PM7_COSMO_Volue_cubic_ang	486.99
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.4705
PM7_Electronigativity_ev	4.4705
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.3246912004187505
OPENEYE_Name	2,2-dimethyl-7-[3-(3-phenylpropyl)-2-thienyl]heptanoic acid
SMILES	c1ccc(cc1)CCCc2ccsc2CCCCCC(C(=O)O)(C)C
Canonical_SMILES	OC(=O)C(CCCCCc1sccc1CCCc1ccccc1)(C)C
InChI	1/C22H30O2S/c1-22(2,21(23)24)16-8-4-7-14-20-19(15-17-25-20)13-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,15,17H,4,7-9,12-14,16H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H30O2S/c1-22(2,21(23)24)16-8-4-7-14-20-19(15-17-25-20)13-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,15,17H,4,7-9,12-14,16H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:12,13,1,19,2,3,18,20,17,4,5,14,15,16,6,21,7,8,9,10,11,22,23,24,25/E:(1,2)(5,6)(10,11)(23,24)/F:12,13,1,19,2,3,18,20,17,4,5,14,15,16,6,21,7,8,9,10,11,22,24,23,25/E:(1,2)(5,6)(10,11)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;;;;s8;s9;s10;s14s15;s16;s18;s19;s20;s11s12s13s21;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/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;6.0423,-.6719,0;6.6861,.5872,0;4.7831,-.0281,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.2648,1.2595,0;2.1751,-1.6195,0;3.2163,1.5672,0;4.1678,1.8749,0;5.1193,2.1825,0;5.4269,1.231,0;5.7346,.2796,0;7.0202,-.8812,0;5.3721,-1.4141,0;.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;6.84,.1115,0;6.5323,1.063,0;7.1619,.7411,0;4.6293,.4476,0;4.937,-.5039,0;4.3074,-.182,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.4186,.7837,0;2.1109,1.7352,0;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;4.9654,2.6583,0;5.595,2.3364,0;4.9512,1.0772,0;5.9027,1.3849,0;5.526,-1.8899,0;
Duplicates	CHEMBL108415
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108415.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108415.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108415.sdf