CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110761 (11647)

Formula C₁₉H₂₄O₂S

MW 316.46

InChIKey LDBMDQITLREGRS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

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 0

XLogP3 0

XLogP 4.73

logP 5.1109

PSA 65.54

MR 94.1588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.26115

PM7_Total_Energy_ev -3425.91612

PM7_Electronic_Energy_ev -26346.1316

PM7_Dipole_Debye 2.01093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 339.43

PM7_COSMO_Volue_cubic_ang 421.88

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.76

PM7_Global_Hardness_ev 4.38

PM7_Global_Softness_ev 0.228310502283105

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.095

PM7_Electrophilicity_ev 2.426038812785388

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

SMILES c1ccc(cc1)CCc2ccc(s2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(s1)CCc1ccccc1

InChI 1/C19H24O2S/c20-19(21)11-7-2-1-6-10-17-14-15-18(22-17)13-12-16-8-4-3-5-9-16/h3-5,8-9,14-15H,1-2,6-7,10-13H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H24O2S/c20-19(21)11-7-2-1-6-10-17-14-15-18(22-17)13-12-16-8-4-3-5-9-16/h3-5,8-9,14-15H,1-2,6-7,10-13H2,(H,20,21)

AuxInfo 1/1/N:18,19,1,2,3,16,17,4,5,14,15,12,13,7,6,8,10,9,11,20,21,22/E:(4,5)(8,9)(20,21)/F:18,19,1,2,3,16,17,4,5,14,15,12,13,7,6,8,10,9,11,21,20,22/E:(4,5)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8;s9s12;s10;s11;s14;s15;s16;s17s18;d11;s11;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:-5.0723,2.4981,0;-4.3314,3.1697,0;-4.8668,1.5194,0;-3.3752,2.8595,0;-3.9107,1.2092,0;;1.0015,0,0;-3.1601,1.8777,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-2.2089,1.5691,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.0222,2.7979,0;3.2163,1.5672,0;6.0707,2.4902,0;4.1678,1.8749,0;5.1193,2.1825,0;8.7159,2.4354,0;8.183,4.0834,0;.5008,1.5426,0;-5.5479,2.6524,0;-4.4362,3.6586,0;-5.2388,1.1853,0;-3.0048,3.1953,0;-3.808,.7199,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;3.0624,2.0429,0;3.3701,1.0914,0;6.2246,2.0145,0;5.9169,2.966,0;4.0139,2.3506,0;4.3216,1.3991,0;5.2731,1.7068,0;4.9654,2.6583,0;8.6587,4.2373,0;

Duplicates CHEMBL110761

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110761.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110761.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110761.sdf

Formula	C₁₉H₂₄O₂S
MW	316.46
InChIKey	LDBMDQITLREGRS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
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	0
XLogP3	0
XLogP	4.73
logP	5.1109
PSA	65.54
MR	94.1588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.26115
PM7_Total_Energy_ev	-3425.91612
PM7_Electronic_Energy_ev	-26346.1316
PM7_Dipole_Debye	2.01093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	339.43
PM7_COSMO_Volue_cubic_ang	421.88
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.76
PM7_Global_Hardness_ev	4.38
PM7_Global_Softness_ev	0.228310502283105
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.095
PM7_Electrophilicity_ev	2.426038812785388
OPENEYE_Name	7-[5-(2-phenylethyl)-2-thienyl]heptanoic acid
SMILES	c1ccc(cc1)CCc2ccc(s2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(s1)CCc1ccccc1
InChI	1/C19H24O2S/c20-19(21)11-7-2-1-6-10-17-14-15-18(22-17)13-12-16-8-4-3-5-9-16/h3-5,8-9,14-15H,1-2,6-7,10-13H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H24O2S/c20-19(21)11-7-2-1-6-10-17-14-15-18(22-17)13-12-16-8-4-3-5-9-16/h3-5,8-9,14-15H,1-2,6-7,10-13H2,(H,20,21)
AuxInfo	1/1/N:18,19,1,2,3,16,17,4,5,14,15,12,13,7,6,8,10,9,11,20,21,22/E:(4,5)(8,9)(20,21)/F:18,19,1,2,3,16,17,4,5,14,15,12,13,7,6,8,10,9,11,21,20,22/E:(4,5)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8;s9s12;s10;s11;s14;s15;s16;s17s18;d11;s11;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:-5.0723,2.4981,0;-4.3314,3.1697,0;-4.8668,1.5194,0;-3.3752,2.8595,0;-3.9107,1.2092,0;;1.0015,0,0;-3.1601,1.8777,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-2.2089,1.5691,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.0222,2.7979,0;3.2163,1.5672,0;6.0707,2.4902,0;4.1678,1.8749,0;5.1193,2.1825,0;8.7159,2.4354,0;8.183,4.0834,0;.5008,1.5426,0;-5.5479,2.6524,0;-4.4362,3.6586,0;-5.2388,1.1853,0;-3.0048,3.1953,0;-3.808,.7199,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;3.0624,2.0429,0;3.3701,1.0914,0;6.2246,2.0145,0;5.9169,2.966,0;4.0139,2.3506,0;4.3216,1.3991,0;5.2731,1.7068,0;4.9654,2.6583,0;8.6587,4.2373,0;
Duplicates	CHEMBL110761
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110761.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110761.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110761.sdf