CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111314 (12308)

Formula C₁₉H₁₉FO₃S

MW 346.42

InChIKey PUVMDHBBUPMOJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 5.4133

PSA 51.75

MR 93.663

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.03639

PM7_Total_Energy_ev -4117.76463

PM7_Electronic_Energy_ev -29875.32822

PM7_Dipole_Debye 5.85825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 349.75

PM7_COSMO_Volue_cubic_ang 396.4

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 2.8530899683467252

OPENEYE_Name 2-fluoro-1-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

SMILES c1cc(c(cc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)F)OC

Canonical_SMILES COc1ccc(cc1F)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C19H19FO3S/c1-23-19-11-8-14(12-18(19)20)17-5-3-4-16(17)13-6-9-15(10-7-13)24(2,21)22/h6-12H,3-5H2,1-2H3

InChI_3D 1S/C19H19FO3S/c1-23-19-11-8-14(12-18(19)20)17-5-3-4-16(17)13-6-9-15(10-7-13)24(2,21)22/h6-12H,3-5H2,1-2H3

AuxInfo 1/0/N:18,19,17,15,16,2,3,1,5,6,4,7,8,9,12,13,14,11,10,23,20,21,22,24/E:(6,7)(9,10)(21,22)/CRV:24.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOFSHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;s8;s9d13;s13;s14;s15s16;;;;;s10s18;s11;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;-.4144,-1.856,0;.7449,-3.1468,0;-.8675,.4975,0;-1.1623,-2.5277,0;-.003,-3.8185,0;.8675,1.5027,0;.5354,-2.169,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.9604,-3.5123,0;1.8374,-.9997,0;1.7328,-.0038,0;2.8166,-1.2103,0;2.6475,.4005,0;3.3192,-.3407,0;-2.3886,3.3732,0;-2.4483,-4.8487,0;-2.3725,-3.4365,0;-1.0362,-4.9245,0;-2.3856,2.3732,0;0,3.0104,0;-1.7043,-4.1805,0;0,-.5,0;-.5171,-1.3667,0;1.2204,-3.3013,0;-1.3001,.2469,0;-1.6372,-2.3712,0;.1018,-4.3074,0;1.3012,1.7514,0;3.2731,-1.4142,0;2.6612,-1.6855,0;2.3978,.8337,0;3.0516,.6949,0;3.6531,.0316,0;3.724,-.6342,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-2.7824,-4.4767,0;-2.1142,-5.2207,0;-2.8203,-5.1828,0;

Duplicates CHEMBL111314

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111314.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111314.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111314.sdf

Formula	C₁₉H₁₉FO₃S
MW	346.42
InChIKey	PUVMDHBBUPMOJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	5.4133
PSA	51.75
MR	93.663
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.03639
PM7_Total_Energy_ev	-4117.76463
PM7_Electronic_Energy_ev	-29875.32822
PM7_Dipole_Debye	5.85825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	349.75
PM7_COSMO_Volue_cubic_ang	396.4
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	2.8530899683467252
OPENEYE_Name	2-fluoro-1-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILES	c1cc(c(cc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)F)OC
Canonical_SMILES	COc1ccc(cc1F)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C19H19FO3S/c1-23-19-11-8-14(12-18(19)20)17-5-3-4-16(17)13-6-9-15(10-7-13)24(2,21)22/h6-12H,3-5H2,1-2H3
InChI_3D	1S/C19H19FO3S/c1-23-19-11-8-14(12-18(19)20)17-5-3-4-16(17)13-6-9-15(10-7-13)24(2,21)22/h6-12H,3-5H2,1-2H3
AuxInfo	1/0/N:18,19,17,15,16,2,3,1,5,6,4,7,8,9,12,13,14,11,10,23,20,21,22,24/E:(6,7)(9,10)(21,22)/CRV:24.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOFSHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;s8;s9d13;s13;s14;s15s16;;;;;s10s18;s11;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;-.4144,-1.856,0;.7449,-3.1468,0;-.8675,.4975,0;-1.1623,-2.5277,0;-.003,-3.8185,0;.8675,1.5027,0;.5354,-2.169,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.9604,-3.5123,0;1.8374,-.9997,0;1.7328,-.0038,0;2.8166,-1.2103,0;2.6475,.4005,0;3.3192,-.3407,0;-2.3886,3.3732,0;-2.4483,-4.8487,0;-2.3725,-3.4365,0;-1.0362,-4.9245,0;-2.3856,2.3732,0;0,3.0104,0;-1.7043,-4.1805,0;0,-.5,0;-.5171,-1.3667,0;1.2204,-3.3013,0;-1.3001,.2469,0;-1.6372,-2.3712,0;.1018,-4.3074,0;1.3012,1.7514,0;3.2731,-1.4142,0;2.6612,-1.6855,0;2.3978,.8337,0;3.0516,.6949,0;3.6531,.0316,0;3.724,-.6342,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-2.7824,-4.4767,0;-2.1142,-5.2207,0;-2.8203,-5.1828,0;
Duplicates	CHEMBL111314
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111314.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111314.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111314.sdf