CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110822 (11713)

Formula C₁₈H₁₇NO₅S

MW 359.4

InChIKey BXKQWMSQWNZDTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

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 2.79

logP 3.6914

PSA 90.94

MR 91.872

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.67704

PM7_Total_Energy_ev -4278.49631

PM7_Electronic_Energy_ev -32299.47977

PM7_Dipole_Debye 4.6325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 348.52

PM7_COSMO_Volue_cubic_ang 406.64

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 8.785

PM7_Global_Hardness_ev 4.3925

PM7_Global_Softness_ev 0.22766078542970974

PM7_Chemical_Potential_ev -5.4325

PM7_Electronigativity_ev 5.4325

PM7_Back_Donation_Energy_ev -1.098125

PM7_Electrophilicity_ev 3.359368952760387

OPENEYE_Name 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(2-pyridyloxy)furan-2-one

SMILES c1ccnc(c1)OC2=C(C(OC2=O)(C)C)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES O=C1OC(C(=C1Oc1ccccn1)c1ccc(cc1)S(=O)(=O)C)(C)C

InChI 1/C18H17NO5S/c1-18(2)15(12-7-9-13(10-8-12)25(3,21)22)16(17(20)24-18)23-14-6-4-5-11-19-14/h4-11H,1-3H3

InChI_3D 1S/C18H17NO5S/c1-18(2)15(12-7-9-13(10-8-12)25(3,21)22)16(17(20)24-18)23-14-6-4-5-11-19-14/h4-11H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,7,3,4,5,6,8,9,10,11,12,13,14,15,19,20,21,22,24,23,25/E:(1,2)(7,8)(9,10)(21,22)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;d12;s13;s12;s15;s15;;d8s11;d14;;;s14s15;s11s13;s10s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;-.8675,.4975,0;3.7928,4.654,0;5.4888,4.2881,0;4.0048,5.6366,0;5.7008,5.2707,0;.8675,.4975,0;-.8675,1.5027,0;4.5359,3.9848,0;4.9599,5.9499,0;.8675,1.5027,0;4.1668,2.2741,0;3.2502,1.8707,0;3.3531,.876,0;4.8356,1.5286,0;6.2481,.4954,0;5.5066,2.27,0;4.3514,7.8715,0;0,2.0104,0;2.6068,.2104,0;5.5399,8.6381,0;6.3065,7.4497,0;4.33,.6605,0;2.3856,2.3732,0;5.329,7.6606,0;0,-.5,0;-1.3001,.2469,0;3.317,4.5003,0;5.8589,3.9519,0;3.6333,5.9712,0;6.1772,5.4223,0;1.3001,.2469,0;-1.3012,1.7514,0;5.9529,.0919,0;6.5433,.899,0;6.6517,.2002,0;5.1359,2.6055,0;5.8773,1.9345,0;5.8421,2.6407,0;4.246,7.3827,0;4.4569,8.3602,0;3.8627,7.9769,0;

Duplicates CHEMBL110822

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110822.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110822.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110822.sdf

Formula	C₁₈H₁₇NO₅S
MW	359.4
InChIKey	BXKQWMSQWNZDTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
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	2.79
logP	3.6914
PSA	90.94
MR	91.872
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.67704
PM7_Total_Energy_ev	-4278.49631
PM7_Electronic_Energy_ev	-32299.47977
PM7_Dipole_Debye	4.6325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	348.52
PM7_COSMO_Volue_cubic_ang	406.64
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	8.785
PM7_Global_Hardness_ev	4.3925
PM7_Global_Softness_ev	0.22766078542970974
PM7_Chemical_Potential_ev	-5.4325
PM7_Electronigativity_ev	5.4325
PM7_Back_Donation_Energy_ev	-1.098125
PM7_Electrophilicity_ev	3.359368952760387
OPENEYE_Name	5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(2-pyridyloxy)furan-2-one
SMILES	c1ccnc(c1)OC2=C(C(OC2=O)(C)C)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	O=C1OC(C(=C1Oc1ccccn1)c1ccc(cc1)S(=O)(=O)C)(C)C
InChI	1/C18H17NO5S/c1-18(2)15(12-7-9-13(10-8-12)25(3,21)22)16(17(20)24-18)23-14-6-4-5-11-19-14/h4-11H,1-3H3
InChI_3D	1S/C18H17NO5S/c1-18(2)15(12-7-9-13(10-8-12)25(3,21)22)16(17(20)24-18)23-14-6-4-5-11-19-14/h4-11H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,7,3,4,5,6,8,9,10,11,12,13,14,15,19,20,21,22,24,23,25/E:(1,2)(7,8)(9,10)(21,22)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;d12;s13;s12;s15;s15;;d8s11;d14;;;s14s15;s11s13;s10s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;-.8675,.4975,0;3.7928,4.654,0;5.4888,4.2881,0;4.0048,5.6366,0;5.7008,5.2707,0;.8675,.4975,0;-.8675,1.5027,0;4.5359,3.9848,0;4.9599,5.9499,0;.8675,1.5027,0;4.1668,2.2741,0;3.2502,1.8707,0;3.3531,.876,0;4.8356,1.5286,0;6.2481,.4954,0;5.5066,2.27,0;4.3514,7.8715,0;0,2.0104,0;2.6068,.2104,0;5.5399,8.6381,0;6.3065,7.4497,0;4.33,.6605,0;2.3856,2.3732,0;5.329,7.6606,0;0,-.5,0;-1.3001,.2469,0;3.317,4.5003,0;5.8589,3.9519,0;3.6333,5.9712,0;6.1772,5.4223,0;1.3001,.2469,0;-1.3012,1.7514,0;5.9529,.0919,0;6.5433,.899,0;6.6517,.2002,0;5.1359,2.6055,0;5.8773,1.9345,0;5.8421,2.6407,0;4.246,7.3827,0;4.4569,8.3602,0;3.8627,7.9769,0;
Duplicates	CHEMBL110822
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110822.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110822.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110822.sdf