CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199751 (2542746)

Formula C₂₀H₁₈FN₃O₃S

MW 399.44

InChIKey WRWCCAZPMKTNHH-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.8046

PSA 96.54

MR 103.758

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.26705

PM7_Total_Energy_ev -4786.07489

PM7_Electronic_Energy_ev -37130.06089

PM7_Dipole_Debye 5.53481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 378.76

PM7_COSMO_Volue_cubic_ang 455.88

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -5.254

PM7_Electronigativity_ev 5.254

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 3.2407274007983093

OPENEYE_Name 3-[(4-fluorophenyl)sulfonylamino]-4-methyl-~{N}-(3-pyridylmethyl)benzamide

SMILES c1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)F)C

Canonical_SMILES Fc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NCc1cccnc1

InChI 1/C20H18FN3O3S/c1-14-4-5-16(20(25)23-13-15-3-2-10-22-12-15)11-19(14)24-28(26,27)18-8-6-17(21)7-9-18/h2-12,24H,13H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C20H18FN3O3S/c1-14-4-5-16(20(25)23-13-15-3-2-10-22-12-15)11-19(14)24-28(26,27)18-8-6-17(21)7-9-18/h2-12,24H,13H2,1H3,(H,23,25)

AuxInfo 1/1/N:19,1,3,4,2,5,6,7,8,10,9,11,20,14,13,12,16,17,15,18,27,21,23,22,24,25,26,28/E:(6,7)(8,9)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;;s2d9;s3d11;s4;s9d14;s5d6;s7d8;s12;s14;s13;d10s11;s15;s18s20;d18;;;s16;s17s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s22;s23;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;7.6017,2.3748,0;5.8667,2.3798,0;7.5988,1.3696,0;5.8638,1.3747,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7356,2.8748,0;6.7298,.8644,0;2.5966,-1.505,0;6.0602,-3.5163,0;1.7328,-.0038,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;7.7269,-.1385,0;5.7269,-.1327,0;6.7385,3.8748,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;8.0351,2.6242,0;5.4348,2.6317,0;8.0318,1.1196,0;5.4293,1.1272,0;4.3339,-1.0062,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8076,-3.9479,0;6.3127,-3.0848,0;6.4917,-3.7688,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;

Duplicates CHEMBL5199751

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199751.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199751.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199751.sdf

Formula	C₂₀H₁₈FN₃O₃S
MW	399.44
InChIKey	WRWCCAZPMKTNHH-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.8046
PSA	96.54
MR	103.758
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.26705
PM7_Total_Energy_ev	-4786.07489
PM7_Electronic_Energy_ev	-37130.06089
PM7_Dipole_Debye	5.53481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	378.76
PM7_COSMO_Volue_cubic_ang	455.88
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-5.254
PM7_Electronigativity_ev	5.254
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	3.2407274007983093
OPENEYE_Name	3-[(4-fluorophenyl)sulfonylamino]-4-methyl-~{N}-(3-pyridylmethyl)benzamide
SMILES	c1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)F)C
Canonical_SMILES	Fc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NCc1cccnc1
InChI	1/C20H18FN3O3S/c1-14-4-5-16(20(25)23-13-15-3-2-10-22-12-15)11-19(14)24-28(26,27)18-8-6-17(21)7-9-18/h2-12,24H,13H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C20H18FN3O3S/c1-14-4-5-16(20(25)23-13-15-3-2-10-22-12-15)11-19(14)24-28(26,27)18-8-6-17(21)7-9-18/h2-12,24H,13H2,1H3,(H,23,25)
AuxInfo	1/1/N:19,1,3,4,2,5,6,7,8,10,9,11,20,14,13,12,16,17,15,18,27,21,23,22,24,25,26,28/E:(6,7)(8,9)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;;s2d9;s3d11;s4;s9d14;s5d6;s7d8;s12;s14;s13;d10s11;s15;s18s20;d18;;;s16;s17s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s22;s23;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;7.6017,2.3748,0;5.8667,2.3798,0;7.5988,1.3696,0;5.8638,1.3747,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7356,2.8748,0;6.7298,.8644,0;2.5966,-1.505,0;6.0602,-3.5163,0;1.7328,-.0038,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;7.7269,-.1385,0;5.7269,-.1327,0;6.7385,3.8748,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;8.0351,2.6242,0;5.4348,2.6317,0;8.0318,1.1196,0;5.4293,1.1272,0;4.3339,-1.0062,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8076,-3.9479,0;6.3127,-3.0848,0;6.4917,-3.7688,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;
Duplicates	CHEMBL5199751
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199751.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199751.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199751.sdf