CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188307 (2530277)

Formula C₂₀H₁₉N₃O₃S

MW 381.45

InChIKey ZPHMQKCUMDFPOL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

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 2.87

logP 4.9783

PSA 96.54

MR 105.497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.49174

PM7_Total_Energy_ev -4334.12449

PM7_Electronic_Energy_ev -34625.27639

PM7_Dipole_Debye 9.02918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 374.33

PM7_COSMO_Volue_cubic_ang 445.1

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 3.0055263645049566

OPENEYE_Name 4-methyl-3-(p-tolylsulfonylamino)-~{N}-(3-pyridyl)benzamide

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

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)Nc1cccnc1

InChI 1/C20H19N3O3S/c1-14-5-9-18(10-6-14)27(25,26)23-19-12-16(8-7-15(19)2)20(24)22-17-4-3-11-21-13-17/h3-13,23H,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C20H19N3O3S/c1-14-5-9-18(10-6-14)27(25,26)23-19-12-16(8-7-15(19)2)20(24)22-17-4-3-11-21-13-17/h3-13,23H,1-2H3,(H,22,24)

AuxInfo 1/1/N:19,20,1,6,4,5,3,2,7,8,10,9,11,13,14,12,15,17,16,18,21,22,23,24,25,26,27/E:(5,6)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d1;d4;s5;;s1;;s2d9;s4d5;s3;s6d11;s9d14;s7d8;s12;s13;s14;d10s11;s15s18;s16;d18;;;s17s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-.8675,.4975,0;3.4641,-1.0075,0;4.3316,-1.505,0;.8556,-7.2756,0;-.0119,-5.7731,0;;1.7262,-6.773,0;.8587,-5.2705,0;2.5966,-2.5102,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,-1.505,0;-.009,-6.7731,0;4.3316,-2.5102,0;.8675,.4975,0;3.4641,-3.0179,0;1.7321,-5.7679,0;1.7313,-1.0038,0;-.875,-7.2731,0;5.1991,-3.0077,0;0,2.0104,0;1.7328,-.0038,0;3.4641,-4.7679,0;.8646,-1.5025,0;3.0981,-6.1339,0;2.0981,-4.4019,0;2.5981,-5.2679,0;-1.3001,.2469,0;3.4641,-.5075,0;4.7643,-1.2544,0;.8549,-7.7756,0;-.4452,-5.5237,0;0,-.5,0;2.1584,-7.0243,0;.8572,-4.7705,0;2.1629,-2.7589,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.125,-6.8401,0;-.625,-7.7061,0;-1.308,-7.5231,0;5.4479,-2.5739,0;4.9504,-3.4414,0;5.6329,-3.2564,0;2.1662,.2456,0;3.8972,-5.0179,0;

Duplicates CHEMBL5188307

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188307.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188307.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188307.sdf

Formula	C₂₀H₁₉N₃O₃S
MW	381.45
InChIKey	ZPHMQKCUMDFPOL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
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	2.87
logP	4.9783
PSA	96.54
MR	105.497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.49174
PM7_Total_Energy_ev	-4334.12449
PM7_Electronic_Energy_ev	-34625.27639
PM7_Dipole_Debye	9.02918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	374.33
PM7_COSMO_Volue_cubic_ang	445.1
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	3.0055263645049566
OPENEYE_Name	4-methyl-3-(p-tolylsulfonylamino)-~{N}-(3-pyridyl)benzamide
SMILES	c1cc(cnc1)NC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)C)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)Nc1cccnc1
InChI	1/C20H19N3O3S/c1-14-5-9-18(10-6-14)27(25,26)23-19-12-16(8-7-15(19)2)20(24)22-17-4-3-11-21-13-17/h3-13,23H,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C20H19N3O3S/c1-14-5-9-18(10-6-14)27(25,26)23-19-12-16(8-7-15(19)2)20(24)22-17-4-3-11-21-13-17/h3-13,23H,1-2H3,(H,22,24)
AuxInfo	1/1/N:19,20,1,6,4,5,3,2,7,8,10,9,11,13,14,12,15,17,16,18,21,22,23,24,25,26,27/E:(5,6)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d1;d4;s5;;s1;;s2d9;s4d5;s3;s6d11;s9d14;s7d8;s12;s13;s14;d10s11;s15s18;s16;d18;;;s17s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-.8675,.4975,0;3.4641,-1.0075,0;4.3316,-1.505,0;.8556,-7.2756,0;-.0119,-5.7731,0;;1.7262,-6.773,0;.8587,-5.2705,0;2.5966,-2.5102,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,-1.505,0;-.009,-6.7731,0;4.3316,-2.5102,0;.8675,.4975,0;3.4641,-3.0179,0;1.7321,-5.7679,0;1.7313,-1.0038,0;-.875,-7.2731,0;5.1991,-3.0077,0;0,2.0104,0;1.7328,-.0038,0;3.4641,-4.7679,0;.8646,-1.5025,0;3.0981,-6.1339,0;2.0981,-4.4019,0;2.5981,-5.2679,0;-1.3001,.2469,0;3.4641,-.5075,0;4.7643,-1.2544,0;.8549,-7.7756,0;-.4452,-5.5237,0;0,-.5,0;2.1584,-7.0243,0;.8572,-4.7705,0;2.1629,-2.7589,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.125,-6.8401,0;-.625,-7.7061,0;-1.308,-7.5231,0;5.4479,-2.5739,0;4.9504,-3.4414,0;5.6329,-3.2564,0;2.1662,.2456,0;3.8972,-5.0179,0;
Duplicates	CHEMBL5188307
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188307.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188307.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188307.sdf