CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108857 (9480)

Formula C₁₈H₁₆ClNO₅S

MW 393.84

InChIKey FZIZEPNKLINHJQ-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 3.78

logP 4.3448

PSA 90.94

MR 96.882

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.50152

PM7_Total_Energy_ev -4531.96359

PM7_Electronic_Energy_ev -34568.29131

PM7_Dipole_Debye 4.85845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.023

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 363.98

PM7_COSMO_Volue_cubic_ang 431.85

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 10.023

PM7_Energy_Gap_ev 8.909

PM7_Global_Hardness_ev 4.4545

PM7_Global_Softness_ev 0.22449208665394546

PM7_Chemical_Potential_ev -5.5685

PM7_Electronigativity_ev 5.5685

PM7_Back_Donation_Energy_ev -1.113625

PM7_Electrophilicity_ev 3.4805468907846

OPENEYE_Name 3-[(6-chloro-2-pyridyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

SMILES c1cc(nc(c1)Cl)OC2=C(C(OC2=O)(C)C)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES O=C1OC(C(=C1Oc1cccc(n1)Cl)c1ccc(cc1)S(=O)(=O)C)(C)C

InChI 1/C18H16ClNO5S/c1-18(2)15(11-7-9-12(10-8-11)26(3,22)23)16(17(21)25-18)24-14-6-4-5-13(19)20-14/h4-10H,1-3H3

InChI_3D 1S/C18H16ClNO5S/c1-18(2)15(11-7-9-12(10-8-11)26(3,22)23)16(17(21)25-18)24-14-6-4-5-13(19)20-14/h4-10H,1-3H3

AuxInfo 1/0/N:16,17,18,1,7,6,2,3,4,5,8,9,11,10,12,13,14,15,26,19,20,21,22,24,23,25/E:(1,2)(7,8)(9,10)(22,23)/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOSClHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6;d7;s8;d12;s13;s12;s15;s15;;d10s11;d14;;;s14s15;s10s13;s9s18d21d22;s11;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,.4975,0;-4.2119,3.042,0;-6.1222,2.4153,0;-.8675,1.5027,0;.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;-7.0723,2.1036,0;1.735,2.0001,0;0,-.5,0;-4.0412,1.7296,0;-4.8518,4.2004,0;-5.4705,1.2596,0;-6.2817,3.7324,0;-1.3001,.2469,0;1.3001,.2469,0;-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 CHEMBL108857

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108857.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108857.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108857.sdf

Formula	C₁₈H₁₆ClNO₅S
MW	393.84
InChIKey	FZIZEPNKLINHJQ-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	3.78
logP	4.3448
PSA	90.94
MR	96.882
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.50152
PM7_Total_Energy_ev	-4531.96359
PM7_Electronic_Energy_ev	-34568.29131
PM7_Dipole_Debye	4.85845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.023
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	363.98
PM7_COSMO_Volue_cubic_ang	431.85
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	10.023
PM7_Energy_Gap_ev	8.909
PM7_Global_Hardness_ev	4.4545
PM7_Global_Softness_ev	0.22449208665394546
PM7_Chemical_Potential_ev	-5.5685
PM7_Electronigativity_ev	5.5685
PM7_Back_Donation_Energy_ev	-1.113625
PM7_Electrophilicity_ev	3.4805468907846
OPENEYE_Name	3-[(6-chloro-2-pyridyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILES	c1cc(nc(c1)Cl)OC2=C(C(OC2=O)(C)C)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	O=C1OC(C(=C1Oc1cccc(n1)Cl)c1ccc(cc1)S(=O)(=O)C)(C)C
InChI	1/C18H16ClNO5S/c1-18(2)15(11-7-9-12(10-8-11)26(3,22)23)16(17(21)25-18)24-14-6-4-5-13(19)20-14/h4-10H,1-3H3
InChI_3D	1S/C18H16ClNO5S/c1-18(2)15(11-7-9-12(10-8-11)26(3,22)23)16(17(21)25-18)24-14-6-4-5-13(19)20-14/h4-10H,1-3H3
AuxInfo	1/0/N:16,17,18,1,7,6,2,3,4,5,8,9,11,10,12,13,14,15,26,19,20,21,22,24,23,25/E:(1,2)(7,8)(9,10)(22,23)/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOSClHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6;d7;s8;d12;s13;s12;s15;s15;;d10s11;d14;;;s14s15;s10s13;s9s18d21d22;s11;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,.4975,0;-4.2119,3.042,0;-6.1222,2.4153,0;-.8675,1.5027,0;.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;-7.0723,2.1036,0;1.735,2.0001,0;0,-.5,0;-4.0412,1.7296,0;-4.8518,4.2004,0;-5.4705,1.2596,0;-6.2817,3.7324,0;-1.3001,.2469,0;1.3001,.2469,0;-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	CHEMBL108857
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108857.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108857.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108857.sdf