CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108951 (9581)

Formula C₁₉H₂₄O₂S₂

MW 348.52

InChIKey RQWFQWMIKCRFCZ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

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 5.49

logP 5.6605

PSA 90.84

MR 100.914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.50688

PM7_Total_Energy_ev -3602.65177

PM7_Electronic_Energy_ev -28343.07206

PM7_Dipole_Debye 1.99234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.342

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 359.22

PM7_COSMO_Volue_cubic_ang 452.9

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.342

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 2.5012099080694585

OPENEYE_Name 6-[[5-(3-phenylpropyl)-2-thienyl]sulfanyl]hexanoic acid

SMILES c1ccc(cc1)CCCc2ccc(s2)SCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCSc1ccc(s1)CCCc1ccccc1

InChI 1/C19H24O2S2/c20-18(21)12-5-2-6-15-22-19-14-13-17(23-19)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,13-14H,2,5-7,10-12,15H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H24O2S2/c20-18(21)12-5-2-6-15-22-19-14-13-17(23-19)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,13-14H,2,5-7,10-12,15H2,(H,20,21)

AuxInfo 1/1/N:1,17,2,3,16,18,15,4,5,12,13,14,6,7,19,8,9,11,10,20,21,23,22/E:(3,4)(8,9)(20,21)/F:1,17,2,3,16,18,15,4,5,12,13,14,6,7,19,8,9,11,10,21,20,23,22/E:(3,4)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8;s9;s11;s12s13;s14;s16;s17;s18;d11;s11;s9s10;s10s19;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:-6.0235,2.8068,0;-5.2825,3.4784,0;-5.818,1.8281,0;-4.3264,3.1681,0;-4.8619,1.5178,0;;1.0015,0,0;-4.1112,2.1863,0;-.3065,.9518,0;1.3133,.9518,0;3.5205,7.1266,0;-3.1601,1.8777,0;-1.2577,1.2604,0;3.3112,6.1488,0;-2.2089,1.5691,0;3.1019,5.1709,0;2.8926,4.193,0;2.6834,3.2152,0;2.4741,2.2373,0;4.472,7.4343,0;2.7783,7.7968,0;.5008,1.5426,0;2.2648,1.2595,0;-6.4991,2.9611,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-3.956,3.504,0;-4.7592,1.0285,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-1.412,.7848,0;-1.1034,1.736,0;3.8001,6.0441,0;2.8223,6.2534,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.5908,5.0663,0;2.613,5.2755,0;3.3816,4.0884,0;2.4037,4.2977,0;3.1723,3.1106,0;2.1944,3.3198,0;2.963,2.1327,0;1.9851,2.342,0;2.8829,8.2857,0;

Duplicates CHEMBL108951

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108951.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108951.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108951.sdf

Formula	C₁₉H₂₄O₂S₂
MW	348.52
InChIKey	RQWFQWMIKCRFCZ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
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	5.49
logP	5.6605
PSA	90.84
MR	100.914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.50688
PM7_Total_Energy_ev	-3602.65177
PM7_Electronic_Energy_ev	-28343.07206
PM7_Dipole_Debye	1.99234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.342
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	359.22
PM7_COSMO_Volue_cubic_ang	452.9
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.342
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	2.5012099080694585
OPENEYE_Name	6-[[5-(3-phenylpropyl)-2-thienyl]sulfanyl]hexanoic acid
SMILES	c1ccc(cc1)CCCc2ccc(s2)SCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCSc1ccc(s1)CCCc1ccccc1
InChI	1/C19H24O2S2/c20-18(21)12-5-2-6-15-22-19-14-13-17(23-19)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,13-14H,2,5-7,10-12,15H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H24O2S2/c20-18(21)12-5-2-6-15-22-19-14-13-17(23-19)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,13-14H,2,5-7,10-12,15H2,(H,20,21)
AuxInfo	1/1/N:1,17,2,3,16,18,15,4,5,12,13,14,6,7,19,8,9,11,10,20,21,23,22/E:(3,4)(8,9)(20,21)/F:1,17,2,3,16,18,15,4,5,12,13,14,6,7,19,8,9,11,10,21,20,23,22/E:(3,4)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8;s9;s11;s12s13;s14;s16;s17;s18;d11;s11;s9s10;s10s19;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:-6.0235,2.8068,0;-5.2825,3.4784,0;-5.818,1.8281,0;-4.3264,3.1681,0;-4.8619,1.5178,0;;1.0015,0,0;-4.1112,2.1863,0;-.3065,.9518,0;1.3133,.9518,0;3.5205,7.1266,0;-3.1601,1.8777,0;-1.2577,1.2604,0;3.3112,6.1488,0;-2.2089,1.5691,0;3.1019,5.1709,0;2.8926,4.193,0;2.6834,3.2152,0;2.4741,2.2373,0;4.472,7.4343,0;2.7783,7.7968,0;.5008,1.5426,0;2.2648,1.2595,0;-6.4991,2.9611,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-3.956,3.504,0;-4.7592,1.0285,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-1.412,.7848,0;-1.1034,1.736,0;3.8001,6.0441,0;2.8223,6.2534,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.5908,5.0663,0;2.613,5.2755,0;3.3816,4.0884,0;2.4037,4.2977,0;3.1723,3.1106,0;2.1944,3.3198,0;2.963,2.1327,0;1.9851,2.342,0;2.8829,8.2857,0;
Duplicates	CHEMBL108951
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108951.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108951.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108951.sdf