CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110514 (11366)

Formula C₁₈H₁₇NO₅S

MW 359.4

InChIKey OZPCEAIPYAKBRM-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 2.41

logP 3.6914

PSA 90.94

MR 91.872

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.74093

PM7_Total_Energy_ev -4278.33885

PM7_Electronic_Energy_ev -32060.83092

PM7_Dipole_Debye 1.85069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 351.07

PM7_COSMO_Volue_cubic_ang 408.75

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 8.815

PM7_Global_Hardness_ev 4.4075

PM7_Global_Softness_ev 0.22688598979013047

PM7_Chemical_Potential_ev -5.4255

PM7_Electronigativity_ev 5.4255

PM7_Back_Donation_Energy_ev -1.101875

PM7_Electrophilicity_ev 3.3393136982416336

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

SMILES c1cc(cnc1)OC2=C(C(OC2=O)(C)C)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES O=C1OC(C(=C1Oc1cccnc1)c1ccc(cc1)S(=O)(=O)C)(C)C

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

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

AuxInfo 1/0/N:16,17,18,1,4,2,3,5,6,7,8,9,10,11,12,13,14,15,19,20,21,22,24,23,25/E:(1,2)(6,7)(8,9)(21,22)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;s9;d12;s13;s12;s15;s15;;d7s8;d14;;;s14s15;s10s13;s11s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;4.8275,-1.9323,0;3.1299,-2.2907,0;;5.0352,-2.9158,0;3.3376,-3.2742,0;-.8675,1.5027,0;.8675,1.5027,0;3.876,-1.6247,0;.8675,.4975,0;4.2913,-3.5918,0;3.5144,.0875,0;2.5995,.495,0;2.7068,1.4892,0;4.1865,.8301,0;5.6035,1.857,0;4.8542,.0857,0;3.6744,-5.5106,0;0,2.0104,0;1.9635,2.1581,0;4.8594,-6.2824,0;5.6313,-5.0974,0;3.6847,1.7004,0;1.7328,-.0038,0;4.6528,-5.304,0;-1.3001,.2469,0;5.1991,-1.5977,0;2.6549,-2.1349,0;0,-.5,0;5.511,-3.0695,0;2.9646,-3.6072,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3101,2.2619,0;5.8969,1.4522,0;6.0084,2.1504,0;5.2264,.4196,0;4.482,-.2482,0;5.1881,-.2865,0;3.7777,-5.9998,0;3.5711,-5.0214,0;3.1852,-5.6139,0;

Duplicates CHEMBL110514

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110514.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110514.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110514.sdf

Formula	C₁₈H₁₇NO₅S
MW	359.4
InChIKey	OZPCEAIPYAKBRM-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	2.41
logP	3.6914
PSA	90.94
MR	91.872
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.74093
PM7_Total_Energy_ev	-4278.33885
PM7_Electronic_Energy_ev	-32060.83092
PM7_Dipole_Debye	1.85069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	351.07
PM7_COSMO_Volue_cubic_ang	408.75
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	8.815
PM7_Global_Hardness_ev	4.4075
PM7_Global_Softness_ev	0.22688598979013047
PM7_Chemical_Potential_ev	-5.4255
PM7_Electronigativity_ev	5.4255
PM7_Back_Donation_Energy_ev	-1.101875
PM7_Electrophilicity_ev	3.3393136982416336
OPENEYE_Name	5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3-pyridyloxy)furan-2-one
SMILES	c1cc(cnc1)OC2=C(C(OC2=O)(C)C)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	O=C1OC(C(=C1Oc1cccnc1)c1ccc(cc1)S(=O)(=O)C)(C)C
InChI	1/C18H17NO5S/c1-18(2)15(12-6-8-14(9-7-12)25(3,21)22)16(17(20)24-18)23-13-5-4-10-19-11-13/h4-11H,1-3H3
InChI_3D	1S/C18H17NO5S/c1-18(2)15(12-6-8-14(9-7-12)25(3,21)22)16(17(20)24-18)23-13-5-4-10-19-11-13/h4-11H,1-3H3
AuxInfo	1/0/N:16,17,18,1,4,2,3,5,6,7,8,9,10,11,12,13,14,15,19,20,21,22,24,23,25/E:(1,2)(6,7)(8,9)(21,22)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;s9;d12;s13;s12;s15;s15;;d7s8;d14;;;s14s15;s10s13;s11s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;4.8275,-1.9323,0;3.1299,-2.2907,0;;5.0352,-2.9158,0;3.3376,-3.2742,0;-.8675,1.5027,0;.8675,1.5027,0;3.876,-1.6247,0;.8675,.4975,0;4.2913,-3.5918,0;3.5144,.0875,0;2.5995,.495,0;2.7068,1.4892,0;4.1865,.8301,0;5.6035,1.857,0;4.8542,.0857,0;3.6744,-5.5106,0;0,2.0104,0;1.9635,2.1581,0;4.8594,-6.2824,0;5.6313,-5.0974,0;3.6847,1.7004,0;1.7328,-.0038,0;4.6528,-5.304,0;-1.3001,.2469,0;5.1991,-1.5977,0;2.6549,-2.1349,0;0,-.5,0;5.511,-3.0695,0;2.9646,-3.6072,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3101,2.2619,0;5.8969,1.4522,0;6.0084,2.1504,0;5.2264,.4196,0;4.482,-.2482,0;5.1881,-.2865,0;3.7777,-5.9998,0;3.5711,-5.0214,0;3.1852,-5.6139,0;
Duplicates	CHEMBL110514
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110514.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110514.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110514.sdf