CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199676 (2542665)

Formula C₂₇H₂₄F₂N₂O₅S

MW 526.56

InChIKey OKAQLZRMQGWNMB-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.95

logP 6.6172

PSA 95.01

MR 137.888

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.14565

PM7_Total_Energy_ev -6595.65571

PM7_Electronic_Energy_ev -60611.50349

PM7_Dipole_Debye 6.18545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 461.27

PM7_COSMO_Volue_cubic_ang 601.94

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.981159074648223

OPENEYE_Name ~{N}-[3-(4-benzyloxy-1-methyl-6-oxo-3-pyridyl)-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide

SMILES c1ccc(cc1)COc2cc(=O)n(cc2c3cc(ccc3Oc4ccc(cc4F)F)NS(=O)(=O)CC)C

Canonical_SMILES CCS(=O)(=O)Nc1ccc(c(c1)c1cn(C)c(=O)cc1OCc1ccccc1)Oc1ccc(cc1F)F

InChI 1/C27H24F2N2O5S/c1-3-37(33,34)30-20-10-12-24(36-25-11-9-19(28)13-23(25)29)21(14-20)22-16-31(2)27(32)15-26(22)35-17-18-7-5-4-6-8-18/h4-16,30H,3,17H2,1-2H3

InChI_3D 1S/C27H24F2N2O5S/c1-3-37(33,34)30-20-10-12-24(36-25-11-9-19(28)13-23(25)29)21(14-20)22-16-31(2)27(32)15-26(22)35-17-18-7-5-4-6-8-18/h4-16,30H,3,17H2,1-2H3

AuxInfo 1/0/N:24,25,27,1,2,3,4,5,9,6,8,7,11,10,19,20,26,13,17,14,12,21,18,15,16,22,23,35,36,29,28,30,31,32,34,33,37/E:(5,6)(7,8)(33,34)/CRV:37.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;s10;d4s5;s6d10;s7d12;s8;s9d11;s11d16;;;s12d20;d19s21;s19;;;s13;s24;s20s23s25;s14;d23;;;s15s16;s22s26;s17;s18;s27s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;/rC:-3.4731,-3.0052,0;-2.6085,-3.5077,0;-3.476,-2.0052,0;-1.738,-3.0051,0;-2.6055,-1.5026,0;3.4634,-1.0166,0;3.4678,-.0114,0;4.3453,2.2373,0;5.2135,2.7335,0;1.7284,-1.0089,0;4.357,4.2424,0;1.7328,-.0038,0;-1.7321,-2,0;2.5937,-1.5103,0;2.6025,.5001,0;3.4784,2.7463,0;5.2238,3.7334,0;3.4799,3.7514,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;5.1774,-4.7717,0;0,3.0104,0;-.866,-1.5,0;4.3136,-4.2679,0;0,2.0104,0;2.586,-3.2602,0;-1.735,2.0001,0;2.946,-4.6279,0;3.9536,-2.9002,0;2.6102,2.2501,0;0,-1,0;6.0942,4.2258,0;2.6176,4.2578,0;3.4498,-3.764,0;-3.9061,-3.2552,0;-2.6092,-4.0077,0;-3.9094,-1.7558,0;-1.3057,-3.2564,0;-2.607,-1.0026,0;3.8949,-1.2691,0;3.9026,.2354,0;4.3423,1.7373,0;5.6447,2.4803,0;1.2946,-1.2577,0;4.3621,4.7424,0;-1.3001,.2469,0;1.3012,1.7514,0;4.9255,-5.2036,0;5.4293,-4.3398,0;5.6093,-5.0236,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.616,-1.933,0;-1.116,-1.067,0;4.0617,-4.6998,0;4.5655,-3.8359,0;2.1519,-3.5083,0;

Duplicates CHEMBL5199676

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199676.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199676.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199676.sdf

Formula	C₂₇H₂₄F₂N₂O₅S
MW	526.56
InChIKey	OKAQLZRMQGWNMB-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.95
logP	6.6172
PSA	95.01
MR	137.888
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.14565
PM7_Total_Energy_ev	-6595.65571
PM7_Electronic_Energy_ev	-60611.50349
PM7_Dipole_Debye	6.18545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	461.27
PM7_COSMO_Volue_cubic_ang	601.94
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.981159074648223
OPENEYE_Name	~{N}-[3-(4-benzyloxy-1-methyl-6-oxo-3-pyridyl)-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
SMILES	c1ccc(cc1)COc2cc(=O)n(cc2c3cc(ccc3Oc4ccc(cc4F)F)NS(=O)(=O)CC)C
Canonical_SMILES	CCS(=O)(=O)Nc1ccc(c(c1)c1cn(C)c(=O)cc1OCc1ccccc1)Oc1ccc(cc1F)F
InChI	1/C27H24F2N2O5S/c1-3-37(33,34)30-20-10-12-24(36-25-11-9-19(28)13-23(25)29)21(14-20)22-16-31(2)27(32)15-26(22)35-17-18-7-5-4-6-8-18/h4-16,30H,3,17H2,1-2H3
InChI_3D	1S/C27H24F2N2O5S/c1-3-37(33,34)30-20-10-12-24(36-25-11-9-19(28)13-23(25)29)21(14-20)22-16-31(2)27(32)15-26(22)35-17-18-7-5-4-6-8-18/h4-16,30H,3,17H2,1-2H3
AuxInfo	1/0/N:24,25,27,1,2,3,4,5,9,6,8,7,11,10,19,20,26,13,17,14,12,21,18,15,16,22,23,35,36,29,28,30,31,32,34,33,37/E:(5,6)(7,8)(33,34)/CRV:37.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;s10;d4s5;s6d10;s7d12;s8;s9d11;s11d16;;;s12d20;d19s21;s19;;;s13;s24;s20s23s25;s14;d23;;;s15s16;s22s26;s17;s18;s27s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;/rC:-3.4731,-3.0052,0;-2.6085,-3.5077,0;-3.476,-2.0052,0;-1.738,-3.0051,0;-2.6055,-1.5026,0;3.4634,-1.0166,0;3.4678,-.0114,0;4.3453,2.2373,0;5.2135,2.7335,0;1.7284,-1.0089,0;4.357,4.2424,0;1.7328,-.0038,0;-1.7321,-2,0;2.5937,-1.5103,0;2.6025,.5001,0;3.4784,2.7463,0;5.2238,3.7334,0;3.4799,3.7514,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;5.1774,-4.7717,0;0,3.0104,0;-.866,-1.5,0;4.3136,-4.2679,0;0,2.0104,0;2.586,-3.2602,0;-1.735,2.0001,0;2.946,-4.6279,0;3.9536,-2.9002,0;2.6102,2.2501,0;0,-1,0;6.0942,4.2258,0;2.6176,4.2578,0;3.4498,-3.764,0;-3.9061,-3.2552,0;-2.6092,-4.0077,0;-3.9094,-1.7558,0;-1.3057,-3.2564,0;-2.607,-1.0026,0;3.8949,-1.2691,0;3.9026,.2354,0;4.3423,1.7373,0;5.6447,2.4803,0;1.2946,-1.2577,0;4.3621,4.7424,0;-1.3001,.2469,0;1.3012,1.7514,0;4.9255,-5.2036,0;5.4293,-4.3398,0;5.6093,-5.0236,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.616,-1.933,0;-1.116,-1.067,0;4.0617,-4.6998,0;4.5655,-3.8359,0;2.1519,-3.5083,0;
Duplicates	CHEMBL5199676
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199676.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199676.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199676.sdf