CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107706 (8243)

Formula C₁₈H₁₆FNO₅S

MW 377.39

InChIKey SJQHTKCFPLTJMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.8305

PSA 90.94

MR 91.83

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.31509

PM7_Total_Energy_ev -4730.52575

PM7_Electronic_Energy_ev -34612.86552

PM7_Dipole_Debye 4.80516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 356.8

PM7_COSMO_Volue_cubic_ang 416.13

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 8.78

PM7_Global_Hardness_ev 4.39

PM7_Global_Softness_ev 0.22779043280182232

PM7_Chemical_Potential_ev -5.545

PM7_Electronigativity_ev 5.545

PM7_Back_Donation_Energy_ev -1.0975

PM7_Electrophilicity_ev 3.5019390660592253

OPENEYE_Name 3-[(5-fluoro-2-pyridyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

SMILES c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccc(cn3)F)S(=O)(=O)C

Canonical_SMILES Fc1ccc(nc1)OC1=C(c2ccc(cc2)S(=O)(=O)C)C(OC1=O)(C)C

InChI 1/C18H16FNO5S/c1-18(2)15(11-4-7-13(8-5-11)26(3,22)23)16(17(21)25-18)24-14-9-6-12(19)10-20-14/h4-10H,1-3H3

InChI_3D 1S/C18H16FNO5S/c1-18(2)15(11-4-7-13(8-5-11)26(3,22)23)16(17(21)25-18)24-14-9-6-12(19)10-20-14/h4-10H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,19,20,21,22,24,23,26/E:(1,2)(4,5)(7,8)(22,23)/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOFSHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s8;d12;s13;s12;s15;s15;;s7d11;d14;;;s14s15;s11s13;s9;s10s18d21d22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-4.4142,2.0626,0;-4.9551,3.7112,0;;-5.3694,1.7493,0;-5.9102,3.3978,0;-.8675,.4975,0;.8675,1.5027,0;-4.2119,3.042,0;.8675,.4975,0;-6.1222,2.4153,0;-.8675,1.5027,0;-2.5491,3.5875,0;-1.7379,3.0001,0;-.9315,3.5913,0;-2.2435,4.5413,0;-2.1417,5.5361,0;-3.9565,4.8993,0;-8.0225,1.7918,0;0,2.0104,0;.0199,3.2835,0;-6.7606,1.1534,0;-7.3841,3.0537,0;-1.2389,4.5433,0;-1.735,2.0001,0;1.7328,-.0038,0;-7.0723,2.1036,0;-4.0412,1.7296,0;-4.8518,4.2004,0;0,-.5,0;-5.4705,1.2596,0;-6.2817,3.7324,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.6443,5.4852,0;-2.6391,5.587,0;-2.0907,6.0335,0;-3.8542,5.3888,0;-4.0588,4.4099,0;-4.4459,5.0016,0;-7.8667,1.3167,0;-8.1784,2.2669,0;-8.4976,1.636,0;

Duplicates CHEMBL107706

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107706.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107706.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107706.sdf

Formula	C₁₈H₁₆FNO₅S
MW	377.39
InChIKey	SJQHTKCFPLTJMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.8305
PSA	90.94
MR	91.83
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.31509
PM7_Total_Energy_ev	-4730.52575
PM7_Electronic_Energy_ev	-34612.86552
PM7_Dipole_Debye	4.80516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	356.8
PM7_COSMO_Volue_cubic_ang	416.13
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	8.78
PM7_Global_Hardness_ev	4.39
PM7_Global_Softness_ev	0.22779043280182232
PM7_Chemical_Potential_ev	-5.545
PM7_Electronigativity_ev	5.545
PM7_Back_Donation_Energy_ev	-1.0975
PM7_Electrophilicity_ev	3.5019390660592253
OPENEYE_Name	3-[(5-fluoro-2-pyridyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILES	c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccc(cn3)F)S(=O)(=O)C
Canonical_SMILES	Fc1ccc(nc1)OC1=C(c2ccc(cc2)S(=O)(=O)C)C(OC1=O)(C)C
InChI	1/C18H16FNO5S/c1-18(2)15(11-4-7-13(8-5-11)26(3,22)23)16(17(21)25-18)24-14-9-6-12(19)10-20-14/h4-10H,1-3H3
InChI_3D	1S/C18H16FNO5S/c1-18(2)15(11-4-7-13(8-5-11)26(3,22)23)16(17(21)25-18)24-14-9-6-12(19)10-20-14/h4-10H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,19,20,21,22,24,23,26/E:(1,2)(4,5)(7,8)(22,23)/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOFSHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s8;d12;s13;s12;s15;s15;;s7d11;d14;;;s14s15;s11s13;s9;s10s18d21d22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-4.4142,2.0626,0;-4.9551,3.7112,0;;-5.3694,1.7493,0;-5.9102,3.3978,0;-.8675,.4975,0;.8675,1.5027,0;-4.2119,3.042,0;.8675,.4975,0;-6.1222,2.4153,0;-.8675,1.5027,0;-2.5491,3.5875,0;-1.7379,3.0001,0;-.9315,3.5913,0;-2.2435,4.5413,0;-2.1417,5.5361,0;-3.9565,4.8993,0;-8.0225,1.7918,0;0,2.0104,0;.0199,3.2835,0;-6.7606,1.1534,0;-7.3841,3.0537,0;-1.2389,4.5433,0;-1.735,2.0001,0;1.7328,-.0038,0;-7.0723,2.1036,0;-4.0412,1.7296,0;-4.8518,4.2004,0;0,-.5,0;-5.4705,1.2596,0;-6.2817,3.7324,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.6443,5.4852,0;-2.6391,5.587,0;-2.0907,6.0335,0;-3.8542,5.3888,0;-4.0588,4.4099,0;-4.4459,5.0016,0;-7.8667,1.3167,0;-8.1784,2.2669,0;-8.4976,1.636,0;
Duplicates	CHEMBL107706
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107706.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107706.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107706.sdf