CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100422 (448)

Formula C₁₈H₁₅FO₃S₂

MW 362.43

InChIKey KKVZAQDXNZBKJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

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 4.48

logP 5.7141

PSA 79.99

MR 94.735

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.55745

PM7_Total_Energy_ev -4117.28264

PM7_Electronic_Energy_ev -28995.09303

PM7_Dipole_Debye 6.11016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 350.99

PM7_COSMO_Volue_cubic_ang 400.7

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 2.9985726985503653

OPENEYE_Name 3-(3-fluoro-4-methoxy-phenyl)-4-(4-methylsulfonylphenyl)thiophene

SMILES c1cc(c(cc1c2cscc2c3ccc(cc3)S(=O)(=O)C)F)OC

Canonical_SMILES COc1ccc(cc1F)c1cscc1c1ccc(cc1)S(=O)(=O)C

InChI 1/C18H15FO3S2/c1-22-18-8-5-13(9-17(18)19)16-11-23-10-15(16)12-3-6-14(7-4-12)24(2,20)21/h3-11H,1-2H3

InChI_3D 1S/C18H15FO3S2/c1-22-18-8-5-13(9-17(18)19)16-11-23-10-15(16)12-3-6-14(7-4-12)24(2,20)21/h3-11H,1-2H3

AuxInfo 1/0/N:17,18,2,3,1,5,6,4,7,8,9,10,11,16,12,13,15,14,22,19,20,21,23,24/E:(3,4)(6,7)(20,21)/CRV:24.6/rA:39nCCCCCCCCCCCCCCCCCCOOOFSSHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s2d3;s1d7;d8s10;d9s11s12;s4;s7d14;s5d6;;;;;s14s17;s15;s8s9;s16s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;/rC:1.1818,-1.7234,0;-2.0246,-1.3057,0;-.6223,-2.3274,0;1.7651,-2.5357,0;-2.6165,-2.1182,0;-1.2142,-3.1398,0;2.5883,-.7073,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;1.0015,0,0;2.765,-2.4333,0;3.1817,-1.5186,0;-2.2143,-3.0393,0;4.3434,-3.1466,0;-3.392,-4.6558,0;-3.6114,-3.2587,0;-1.9949,-4.4364,0;3.3483,-3.2456,0;4.1765,-1.4167,0;.5008,1.5426,0;-2.8031,-3.8476,0;.6844,-1.7743,0;-2.2267,-.8484,0;-.125,-2.3796,0;1.5598,-2.9916,0;-3.1135,-2.0638,0;-1.0101,-3.5962,0;2.7915,-.2505,0;-.7821,1.1061,0;1.789,1.1056,0;4.2939,-2.6491,0;4.3929,-3.6442,0;4.8409,-3.0972,0;-3.7961,-4.3614,0;-2.9879,-4.9502,0;-3.6864,-5.0599,0;

Duplicates CHEMBL100422

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100422.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100422.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100422.sdf

Formula	C₁₈H₁₅FO₃S₂
MW	362.43
InChIKey	KKVZAQDXNZBKJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
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	4.48
logP	5.7141
PSA	79.99
MR	94.735
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.55745
PM7_Total_Energy_ev	-4117.28264
PM7_Electronic_Energy_ev	-28995.09303
PM7_Dipole_Debye	6.11016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	350.99
PM7_COSMO_Volue_cubic_ang	400.7
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	2.9985726985503653
OPENEYE_Name	3-(3-fluoro-4-methoxy-phenyl)-4-(4-methylsulfonylphenyl)thiophene
SMILES	c1cc(c(cc1c2cscc2c3ccc(cc3)S(=O)(=O)C)F)OC
Canonical_SMILES	COc1ccc(cc1F)c1cscc1c1ccc(cc1)S(=O)(=O)C
InChI	1/C18H15FO3S2/c1-22-18-8-5-13(9-17(18)19)16-11-23-10-15(16)12-3-6-14(7-4-12)24(2,20)21/h3-11H,1-2H3
InChI_3D	1S/C18H15FO3S2/c1-22-18-8-5-13(9-17(18)19)16-11-23-10-15(16)12-3-6-14(7-4-12)24(2,20)21/h3-11H,1-2H3
AuxInfo	1/0/N:17,18,2,3,1,5,6,4,7,8,9,10,11,16,12,13,15,14,22,19,20,21,23,24/E:(3,4)(6,7)(20,21)/CRV:24.6/rA:39nCCCCCCCCCCCCCCCCCCOOOFSSHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s2d3;s1d7;d8s10;d9s11s12;s4;s7d14;s5d6;;;;;s14s17;s15;s8s9;s16s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;/rC:1.1818,-1.7234,0;-2.0246,-1.3057,0;-.6223,-2.3274,0;1.7651,-2.5357,0;-2.6165,-2.1182,0;-1.2142,-3.1398,0;2.5883,-.7073,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;1.0015,0,0;2.765,-2.4333,0;3.1817,-1.5186,0;-2.2143,-3.0393,0;4.3434,-3.1466,0;-3.392,-4.6558,0;-3.6114,-3.2587,0;-1.9949,-4.4364,0;3.3483,-3.2456,0;4.1765,-1.4167,0;.5008,1.5426,0;-2.8031,-3.8476,0;.6844,-1.7743,0;-2.2267,-.8484,0;-.125,-2.3796,0;1.5598,-2.9916,0;-3.1135,-2.0638,0;-1.0101,-3.5962,0;2.7915,-.2505,0;-.7821,1.1061,0;1.789,1.1056,0;4.2939,-2.6491,0;4.3929,-3.6442,0;4.8409,-3.0972,0;-3.7961,-4.3614,0;-2.9879,-4.9502,0;-3.6864,-5.0599,0;
Duplicates	CHEMBL100422
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100422.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100422.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100422.sdf