CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196869 (2539712)

Formula C₂₁H₂₁N₃O₃S

MW 395.48

InChIKey YLFAHZDFFMIDGR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

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 3.27

logP 4.9739

PSA 96.54

MR 108.766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.89596

PM7_Total_Energy_ev -4483.96601

PM7_Electronic_Energy_ev -38501.02748

PM7_Dipole_Debye 4.19836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 361.64

PM7_COSMO_Volue_cubic_ang 476.82

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.976436227753868

OPENEYE_Name 2-methyl-5-(p-tolylsulfonylamino)-~{N}-(3-pyridylmethyl)benzamide

SMILES c1cc(cnc1)CNC(=O)c2cc(ccc2C)NS(=O)(=O)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C(=O)NCc1cccnc1)C

InChI 1/C21H21N3O3S/c1-15-5-9-19(10-6-15)28(26,27)24-18-8-7-16(2)20(12-18)21(25)23-14-17-4-3-11-22-13-17/h3-13,24H,14H2,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H21N3O3S/c1-15-5-9-19(10-6-15)28(26,27)24-18-8-7-16(2)20(12-18)21(25)23-14-17-4-3-11-22-13-17/h3-13,24H,14H2,1-2H3,(H,23,25)

AuxInfo 1/1/N:19,20,1,2,4,5,3,6,7,8,10,9,11,21,13,15,14,16,17,12,18,22,24,23,25,26,27,28/E:(5,6)(9,10)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;s1;;s9;s4d5;s2d11;s3d12;s6d9;s7d8;s12;s13;s15;s14;d10s11;s16;s18s21;d18;;;s17s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:-.8675,.4975,0;;4.3251,-3.5113,0;7.6017,2.3748,0;5.8667,2.3798,0;5.1971,-3.0113,0;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;6.7356,2.8748,0;.8675,.4975,0;3.4619,-3.0063,0;5.2059,-2.0062,0;6.7298,.8644,0;2.5966,-1.505,0;6.7385,3.8748,0;2.5945,-3.5038,0;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;6.7269,-.1356,0;-1.3001,.2469,0;0,-.5,0;4.3229,-4.0113,0;8.0351,2.6242,0;5.4348,2.6317,0;5.6286,-3.2638,0;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;6.2385,3.8763,0;7.2385,3.8734,0;6.74,4.3748,0;2.3457,-3.07,0;2.8432,-3.9375,0;2.1607,-3.7525,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;

Duplicates CHEMBL5196869

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196869.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196869.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196869.sdf

Formula	C₂₁H₂₁N₃O₃S
MW	395.48
InChIKey	YLFAHZDFFMIDGR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
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	3.27
logP	4.9739
PSA	96.54
MR	108.766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.89596
PM7_Total_Energy_ev	-4483.96601
PM7_Electronic_Energy_ev	-38501.02748
PM7_Dipole_Debye	4.19836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	361.64
PM7_COSMO_Volue_cubic_ang	476.82
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.976436227753868
OPENEYE_Name	2-methyl-5-(p-tolylsulfonylamino)-~{N}-(3-pyridylmethyl)benzamide
SMILES	c1cc(cnc1)CNC(=O)c2cc(ccc2C)NS(=O)(=O)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C(=O)NCc1cccnc1)C
InChI	1/C21H21N3O3S/c1-15-5-9-19(10-6-15)28(26,27)24-18-8-7-16(2)20(12-18)21(25)23-14-17-4-3-11-22-13-17/h3-13,24H,14H2,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H21N3O3S/c1-15-5-9-19(10-6-15)28(26,27)24-18-8-7-16(2)20(12-18)21(25)23-14-17-4-3-11-22-13-17/h3-13,24H,14H2,1-2H3,(H,23,25)
AuxInfo	1/1/N:19,20,1,2,4,5,3,6,7,8,10,9,11,21,13,15,14,16,17,12,18,22,24,23,25,26,27,28/E:(5,6)(9,10)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;s1;;s9;s4d5;s2d11;s3d12;s6d9;s7d8;s12;s13;s15;s14;d10s11;s16;s18s21;d18;;;s17s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:-.8675,.4975,0;;4.3251,-3.5113,0;7.6017,2.3748,0;5.8667,2.3798,0;5.1971,-3.0113,0;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;6.7356,2.8748,0;.8675,.4975,0;3.4619,-3.0063,0;5.2059,-2.0062,0;6.7298,.8644,0;2.5966,-1.505,0;6.7385,3.8748,0;2.5945,-3.5038,0;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;6.7269,-.1356,0;-1.3001,.2469,0;0,-.5,0;4.3229,-4.0113,0;8.0351,2.6242,0;5.4348,2.6317,0;5.6286,-3.2638,0;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;6.2385,3.8763,0;7.2385,3.8734,0;6.74,4.3748,0;2.3457,-3.07,0;2.8432,-3.9375,0;2.1607,-3.7525,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;
Duplicates	CHEMBL5196869
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196869.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196869.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196869.sdf