CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109001 (9644)

Formula C₂₁H₂₆O₂S

MW 342.5

InChIKey MMGXELIVIIVQMG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 12

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 5.48

logP 5.599

PSA 62.6

MR 103.037

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.13248

PM7_Total_Energy_ev -3698.76112

PM7_Electronic_Energy_ev -26453.71753

PM7_Dipole_Debye 3.68127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 413.4

PM7_COSMO_Volue_cubic_ang 446.41

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 2.3801722072842826

OPENEYE_Name 6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid

SMILES c1ccc(cc1)CCCc2ccc(cc2)SCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCSc1ccc(cc1)CCCc1ccccc1

InChI 1/C21H26O2S/c22-21(23)12-5-2-6-17-24-20-15-13-19(14-16-20)11-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,13-16H,2,5-7,10-12,17H2,(H,22,23)/f/h22H

InChI_3D 1S/C21H26O2S/c22-21(23)12-5-2-6-17-24-20-15-13-19(14-16-20)11-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,13-16H,2,5-7,10-12,17H2,(H,22,23)

AuxInfo 1/1/N:1,19,2,3,18,20,17,4,5,14,15,16,6,7,8,9,21,10,11,12,13,22,23,24/E:(3,4)(8,9)(13,14)(15,16)(22,23)/F:1,19,2,3,18,20,17,4,5,14,15,16,6,7,8,9,21,10,11,12,13,23,22,24/E:(3,4)(8,9)(13,14)(15,16)/rA:50nCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11;s13;s14s15;s16;s18;s19;s20;d13;s13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.5079,0;.8675,6.5079,0;-.8675,7.5131,0;.8675,7.5131,0;0,2.0104,0;0,6.0104,0;0,8.0208,0;-5.1962,12.0208,0;0,3.0104,0;0,5.0104,0;-4.3301,11.5208,0;0,4.0104,0;-3.4641,11.0208,0;-2.5981,10.5208,0;-1.7321,10.0208,0;-.866,9.5208,0;-5.1962,13.0208,0;-6.0622,11.5208,0;0,9.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,6.2573,0;1.3001,6.2573,0;-1.3012,7.7618,0;1.3012,7.7618,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-4.0801,11.9538,0;-4.5801,11.0878,0;-.5,4.0104,0;.5,4.0104,0;-3.2141,11.4538,0;-3.7141,10.5878,0;-2.3481,10.9538,0;-2.8481,10.0878,0;-1.4821,10.4538,0;-1.9821,9.5878,0;-.616,9.9538,0;-1.116,9.0878,0;-6.4952,11.7708,0;

Duplicates CHEMBL109001

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109001.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109001.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109001.sdf

Formula	C₂₁H₂₆O₂S
MW	342.5
InChIKey	MMGXELIVIIVQMG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	12
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	5.48
logP	5.599
PSA	62.6
MR	103.037
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.13248
PM7_Total_Energy_ev	-3698.76112
PM7_Electronic_Energy_ev	-26453.71753
PM7_Dipole_Debye	3.68127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	413.4
PM7_COSMO_Volue_cubic_ang	446.41
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	2.3801722072842826
OPENEYE_Name	6-[4-(3-phenylpropyl)phenyl]sulfanylhexanoic acid
SMILES	c1ccc(cc1)CCCc2ccc(cc2)SCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCSc1ccc(cc1)CCCc1ccccc1
InChI	1/C21H26O2S/c22-21(23)12-5-2-6-17-24-20-15-13-19(14-16-20)11-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,13-16H,2,5-7,10-12,17H2,(H,22,23)/f/h22H
InChI_3D	1S/C21H26O2S/c22-21(23)12-5-2-6-17-24-20-15-13-19(14-16-20)11-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,13-16H,2,5-7,10-12,17H2,(H,22,23)
AuxInfo	1/1/N:1,19,2,3,18,20,17,4,5,14,15,16,6,7,8,9,21,10,11,12,13,22,23,24/E:(3,4)(8,9)(13,14)(15,16)(22,23)/F:1,19,2,3,18,20,17,4,5,14,15,16,6,7,8,9,21,10,11,12,13,23,22,24/E:(3,4)(8,9)(13,14)(15,16)/rA:50nCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11;s13;s14s15;s16;s18;s19;s20;d13;s13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.5079,0;.8675,6.5079,0;-.8675,7.5131,0;.8675,7.5131,0;0,2.0104,0;0,6.0104,0;0,8.0208,0;-5.1962,12.0208,0;0,3.0104,0;0,5.0104,0;-4.3301,11.5208,0;0,4.0104,0;-3.4641,11.0208,0;-2.5981,10.5208,0;-1.7321,10.0208,0;-.866,9.5208,0;-5.1962,13.0208,0;-6.0622,11.5208,0;0,9.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,6.2573,0;1.3001,6.2573,0;-1.3012,7.7618,0;1.3012,7.7618,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-4.0801,11.9538,0;-4.5801,11.0878,0;-.5,4.0104,0;.5,4.0104,0;-3.2141,11.4538,0;-3.7141,10.5878,0;-2.3481,10.9538,0;-2.8481,10.0878,0;-1.4821,10.4538,0;-1.9821,9.5878,0;-.616,9.9538,0;-1.116,9.0878,0;-6.4952,11.7708,0;
Duplicates	CHEMBL109001
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109001.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109001.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109001.sdf