CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199637 (2542620)

Formula C₂₆H₂₃FN₂O₅S

MW 494.54

InChIKey VUNPDDGSCYSUFB-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 4.15

logP 4.8227

PSA 93.32

MR 127.813

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.19642

PM7_Total_Energy_ev -5992.14258

PM7_Electronic_Energy_ev -51984.54349

PM7_Dipole_Debye 4.85041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 473.33

PM7_COSMO_Volue_cubic_ang 572.78

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 2.927131130063966

OPENEYE_Name ~{N}-(1,3-benzodioxol-4-ylmethyl)-4-fluoro-~{N}-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]benzamide

SMILES C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)c2ccc(cc2)F)Cc3cccc4c3OCO4

Canonical_SMILES C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)c1ccc(cc1)F)Cc1cccc2c1OCO2

InChI 1/C26H23FN2O5S/c1-2-15-28-35(31,32)23-12-6-19(7-13-23)14-16-29(26(30)20-8-10-22(27)11-9-20)17-21-4-3-5-24-25(21)34-18-33-24/h1,3-13,28H,14-18H2

InChI_3D 1S/C26H23FN2O5S/c1-2-15-28-35(31,32)23-12-6-19(7-13-23)14-16-29(26(30)20-8-10-22(27)11-9-20)17-21-4-3-5-24-25(21)34-18-33-24/h1,3-13,28H,14-18H2

AuxInfo 1/0/N:1,2,3,6,9,7,8,4,5,10,11,12,13,24,23,26,25,22,15,14,16,19,20,17,18,21,34,27,28,29,30,31,32,33,35/E:(6,7)(8,9)(10,11)(12,13)(31,32)/CRV:35.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;;;s3;d4;s5;d7;s8;s4d5;s7d8;s6;d9;d16s17;s10d11;s12d13;s14;;s2;s15;s16;s24;s23;s21s25s26;d21;;;s17s22;s18s22;s19;s20s27d30d31;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:6.934,-10.7623,0;6.9345,-9.7623,0;;-2.3798,-4.3794,0;-1.5114,-2.8773,0;0,-1.0058,0;4.3286,-5.2531,0;3.4602,-6.7552,0;.868,.5079,0;-3.25,-3.8763,0;-2.3817,-2.3742,0;5.1988,-5.7562,0;4.3305,-7.2583,0;-1.5149,-3.8774,0;3.4637,-5.7552,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-3.2554,-2.8712,0;5.2042,-6.7613,0;.0001,-4.7532,0;3.2858,-.5036,0;6.9351,-8.7623,0;2.5979,-5.2547,0;.867,-3.2537,0;1.7322,-4.7542,0;6.9357,-7.7623,0;.8664,-4.2537,0;-.0004,-5.7532,0;6.5704,-6.3961,0;5.5694,-8.1276,0;2.6938,.311,0;2.6938,-1.3184,0;-4.1211,-2.3707,0;6.0699,-7.2618,0;6.9337,-11.2623,0;-.4337,.2487,0;-2.3793,-4.8794,0;-1.0779,-2.6282,0;-.4327,-1.2564,0;4.3281,-4.7531,0;3.0267,-7.0043,0;.868,1.0079,0;-3.6825,-4.1273,0;-2.3799,-1.8742,0;5.6312,-5.5052,0;4.3287,-7.7583,0;3.6573,-.169,0;3.6574,-.8382,0;6.4351,-8.762,0;7.4351,-8.7626,0;2.3477,-5.6875,0;2.8482,-4.8218,0;1.367,-3.254,0;.367,-3.2534,0;1.4819,-5.1871,0;1.9824,-4.3213,0;7.3688,-7.5126,0;

Duplicates CHEMBL5199637

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199637.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199637.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199637.sdf

Formula	C₂₆H₂₃FN₂O₅S
MW	494.54
InChIKey	VUNPDDGSCYSUFB-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	4.15
logP	4.8227
PSA	93.32
MR	127.813
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.19642
PM7_Total_Energy_ev	-5992.14258
PM7_Electronic_Energy_ev	-51984.54349
PM7_Dipole_Debye	4.85041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	473.33
PM7_COSMO_Volue_cubic_ang	572.78
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	2.927131130063966
OPENEYE_Name	~{N}-(1,3-benzodioxol-4-ylmethyl)-4-fluoro-~{N}-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]benzamide
SMILES	C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)c2ccc(cc2)F)Cc3cccc4c3OCO4
Canonical_SMILES	C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)c1ccc(cc1)F)Cc1cccc2c1OCO2
InChI	1/C26H23FN2O5S/c1-2-15-28-35(31,32)23-12-6-19(7-13-23)14-16-29(26(30)20-8-10-22(27)11-9-20)17-21-4-3-5-24-25(21)34-18-33-24/h1,3-13,28H,14-18H2
InChI_3D	1S/C26H23FN2O5S/c1-2-15-28-35(31,32)23-12-6-19(7-13-23)14-16-29(26(30)20-8-10-22(27)11-9-20)17-21-4-3-5-24-25(21)34-18-33-24/h1,3-13,28H,14-18H2
AuxInfo	1/0/N:1,2,3,6,9,7,8,4,5,10,11,12,13,24,23,26,25,22,15,14,16,19,20,17,18,21,34,27,28,29,30,31,32,33,35/E:(6,7)(8,9)(10,11)(12,13)(31,32)/CRV:35.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;;;s3;d4;s5;d7;s8;s4d5;s7d8;s6;d9;d16s17;s10d11;s12d13;s14;;s2;s15;s16;s24;s23;s21s25s26;d21;;;s17s22;s18s22;s19;s20s27d30d31;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:6.934,-10.7623,0;6.9345,-9.7623,0;;-2.3798,-4.3794,0;-1.5114,-2.8773,0;0,-1.0058,0;4.3286,-5.2531,0;3.4602,-6.7552,0;.868,.5079,0;-3.25,-3.8763,0;-2.3817,-2.3742,0;5.1988,-5.7562,0;4.3305,-7.2583,0;-1.5149,-3.8774,0;3.4637,-5.7552,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-3.2554,-2.8712,0;5.2042,-6.7613,0;.0001,-4.7532,0;3.2858,-.5036,0;6.9351,-8.7623,0;2.5979,-5.2547,0;.867,-3.2537,0;1.7322,-4.7542,0;6.9357,-7.7623,0;.8664,-4.2537,0;-.0004,-5.7532,0;6.5704,-6.3961,0;5.5694,-8.1276,0;2.6938,.311,0;2.6938,-1.3184,0;-4.1211,-2.3707,0;6.0699,-7.2618,0;6.9337,-11.2623,0;-.4337,.2487,0;-2.3793,-4.8794,0;-1.0779,-2.6282,0;-.4327,-1.2564,0;4.3281,-4.7531,0;3.0267,-7.0043,0;.868,1.0079,0;-3.6825,-4.1273,0;-2.3799,-1.8742,0;5.6312,-5.5052,0;4.3287,-7.7583,0;3.6573,-.169,0;3.6574,-.8382,0;6.4351,-8.762,0;7.4351,-8.7626,0;2.3477,-5.6875,0;2.8482,-4.8218,0;1.367,-3.254,0;.367,-3.2534,0;1.4819,-5.1871,0;1.9824,-4.3213,0;7.3688,-7.5126,0;
Duplicates	CHEMBL5199637
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199637.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199637.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199637.sdf