CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106397 (6735)

Formula C₂₀H₂₅ClO₂S

MW 364.93

InChIKey VMOPGANRANTUNA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

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 5.84

logP 6.1544

PSA 65.54

MR 103.976

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.12127

PM7_Total_Energy_ev -3829.47777

PM7_Electronic_Energy_ev -30831.07406

PM7_Dipole_Debye 1.59773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 364.27

PM7_COSMO_Volue_cubic_ang 470.05

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 2.3675426968212374

OPENEYE_Name 7-[5-[3-(3-chlorophenyl)propyl]-2-thienyl]heptanoic acid

SMILES c1cc(cc(c1)Cl)CCCc2ccc(s2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(s1)CCCc1cccc(c1)Cl

InChI 1/C20H25ClO2S/c21-17-9-5-7-16(15-17)8-6-11-19-14-13-18(24-19)10-3-1-2-4-12-20(22)23/h5,7,9,13-15H,1-4,6,8,10-12H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H25ClO2S/c21-17-9-5-7-16(15-17)8-6-11-19-14-13-18(24-19)10-3-1-2-4-12-20(22)23/h5,7,9,13-15H,1-4,6,8,10-12H2,(H,22,23)

AuxInfo 1/1/N:19,20,17,18,1,16,2,12,3,14,13,15,5,4,6,7,8,10,9,11,24,21,22,23/E:(22,23)/F:19,20,17,18,1,16,2,12,3,14,13,15,5,4,6,7,8,10,9,11,24,22,21,23/rA:49nCCCCCCCCCCCCCCCCCCCCOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4;d5;;s7;s9;s10;s11;s12s13;s14;s15;s17;s18s19;d11;s11;s9s10;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-5.8076,1.8224,0;-4.8551,1.5179,0;-6.0185,2.8053,0;;1.0015,0,0;-4.3221,3.1691,0;-4.1112,2.1863,0;-5.2767,3.4836,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.0222,2.7979,0;-2.2089,1.5691,0;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;-5.4865,4.4614,0;-6.1781,1.4866,0;-4.7502,1.029,0;-6.4947,2.9575,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.9501,3.5033,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-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;-2.0546,2.0446,0;-2.3632,1.0935,0;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 CHEMBL106397

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106397.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106397.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106397.sdf

Formula	C₂₀H₂₅ClO₂S
MW	364.93
InChIKey	VMOPGANRANTUNA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
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	5.84
logP	6.1544
PSA	65.54
MR	103.976
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.12127
PM7_Total_Energy_ev	-3829.47777
PM7_Electronic_Energy_ev	-30831.07406
PM7_Dipole_Debye	1.59773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	364.27
PM7_COSMO_Volue_cubic_ang	470.05
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	2.3675426968212374
OPENEYE_Name	7-[5-[3-(3-chlorophenyl)propyl]-2-thienyl]heptanoic acid
SMILES	c1cc(cc(c1)Cl)CCCc2ccc(s2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(s1)CCCc1cccc(c1)Cl
InChI	1/C20H25ClO2S/c21-17-9-5-7-16(15-17)8-6-11-19-14-13-18(24-19)10-3-1-2-4-12-20(22)23/h5,7,9,13-15H,1-4,6,8,10-12H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H25ClO2S/c21-17-9-5-7-16(15-17)8-6-11-19-14-13-18(24-19)10-3-1-2-4-12-20(22)23/h5,7,9,13-15H,1-4,6,8,10-12H2,(H,22,23)
AuxInfo	1/1/N:19,20,17,18,1,16,2,12,3,14,13,15,5,4,6,7,8,10,9,11,24,21,22,23/E:(22,23)/F:19,20,17,18,1,16,2,12,3,14,13,15,5,4,6,7,8,10,9,11,24,22,21,23/rA:49nCCCCCCCCCCCCCCCCCCCCOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4;d5;;s7;s9;s10;s11;s12s13;s14;s15;s17;s18s19;d11;s11;s9s10;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-5.8076,1.8224,0;-4.8551,1.5179,0;-6.0185,2.8053,0;;1.0015,0,0;-4.3221,3.1691,0;-4.1112,2.1863,0;-5.2767,3.4836,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.0222,2.7979,0;-2.2089,1.5691,0;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;-5.4865,4.4614,0;-6.1781,1.4866,0;-4.7502,1.029,0;-6.4947,2.9575,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.9501,3.5033,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-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;-2.0546,2.0446,0;-2.3632,1.0935,0;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	CHEMBL106397
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106397.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106397.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106397.sdf