CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103648 (3757)

Formula C₂₄H₂₄N₆O₄S

MW 492.55

InChIKey QTERKUXJFMBNQA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 3.5404

PSA 136.36

MR 131.706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.10425

PM7_Total_Energy_ev -5745.23925

PM7_Electronic_Energy_ev -56524.23866

PM7_Dipole_Debye 2.60809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 413.09

PM7_COSMO_Volue_cubic_ang 576.39

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 2.8886401009849147

OPENEYE_Name 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridyl]-~{N}-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

SMILES c1ccc(cc1)CS(=O)(=O)Nc2ccc(n(c2=O)CC(=O)NCc3ccccc3n4cncn4)C

Canonical_SMILES O=C(Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccccc1)NCc1ccccc1n1ncnc1

InChI 1/C24H24N6O4S/c1-18-11-12-21(28-35(33,34)15-19-7-3-2-4-8-19)24(32)29(18)14-23(31)26-13-20-9-5-6-10-22(20)30-17-25-16-27-30/h2-12,16-17,28H,13-15H2,1H3,(H,26,31)/f/h26H

InChI_3D 1S/C24H24N6O4S/c1-18-11-12-21(28-35(33,34)15-19-7-3-2-4-8-19)24(32)29(18)14-23(31)26-13-20-9-5-6-10-22(20)30-17-25-16-27-30/h2-12,16-17,28H,13-15H2,1H3,(H,26,31)

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,16,15,22,24,23,10,11,18,12,13,17,14,20,19,25,30,26,29,28,27,32,31,33,34,35/E:(3,4)(7,8)(33,34)/F:m/E:m/CRV:35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8;d9s13;;s15;d15;d16;s17;;s18;s13;s12;s20;s10d11;d10;s11s14s26;s18s19s24;s17;s20s22;d19;d20;;;s23s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s16;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;/rC:2.3745,-5.3901,0;3.2427,-4.8939,0;1.5077,-4.8913,0;.006,8.0105,0;-.8571,8.5155,0;3.2442,-3.8887,0;1.5092,-3.8861,0;.006,7.0104,0;-1.7291,8.0155,0;-4.1922,6.1775,0;-2.7149,5.5186,0;2.3774,-3.3797,0;-.866,6.5104,0;-1.738,7.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-1.735,2.0001,0;-.866,5.5104,0;2.3789,-2.3797,0;0,3.0104,0;-3.6927,5.3095,0;-3.5228,6.9225,0;-2.6055,6.513,0;0,2.0104,0;2.3818,-.3797,0;-.866,4.5104,0;1.735,2.0001,0;.866,4.5104,0;3.3803,-1.3811,0;1.3803,-1.3782,0;2.3803,-1.3797,0;2.3738,-5.8901,0;3.675,-5.1451,0;1.0747,-5.1413,0;.4398,8.2592,0;-.8549,9.0155,0;3.6783,-3.6406,0;1.0758,-3.6368,0;.4386,6.7598,0;-2.1606,8.2681,0;-4.6895,6.2299,0;-2.3439,5.1833,0;0,-.5,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.366,5.5104,0;-1.366,5.5104,0;2.8789,-2.3804,0;1.8789,-2.379,0;.5,3.0104,0;-.5,3.0104,0;2.8151,-.1303,0;-1.299,4.2604,0;

Duplicates CHEMBL103648

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103648.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103648.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103648.sdf

Formula	C₂₄H₂₄N₆O₄S
MW	492.55
InChIKey	QTERKUXJFMBNQA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	3.5404
PSA	136.36
MR	131.706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.10425
PM7_Total_Energy_ev	-5745.23925
PM7_Electronic_Energy_ev	-56524.23866
PM7_Dipole_Debye	2.60809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	413.09
PM7_COSMO_Volue_cubic_ang	576.39
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	2.8886401009849147
OPENEYE_Name	2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridyl]-~{N}-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILES	c1ccc(cc1)CS(=O)(=O)Nc2ccc(n(c2=O)CC(=O)NCc3ccccc3n4cncn4)C
Canonical_SMILES	O=C(Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccccc1)NCc1ccccc1n1ncnc1
InChI	1/C24H24N6O4S/c1-18-11-12-21(28-35(33,34)15-19-7-3-2-4-8-19)24(32)29(18)14-23(31)26-13-20-9-5-6-10-22(20)30-17-25-16-27-30/h2-12,16-17,28H,13-15H2,1H3,(H,26,31)/f/h26H
InChI_3D	1S/C24H24N6O4S/c1-18-11-12-21(28-35(33,34)15-19-7-3-2-4-8-19)24(32)29(18)14-23(31)26-13-20-9-5-6-10-22(20)30-17-25-16-27-30/h2-12,16-17,28H,13-15H2,1H3,(H,26,31)
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,16,15,22,24,23,10,11,18,12,13,17,14,20,19,25,30,26,29,28,27,32,31,33,34,35/E:(3,4)(7,8)(33,34)/F:m/E:m/CRV:35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8;d9s13;;s15;d15;d16;s17;;s18;s13;s12;s20;s10d11;d10;s11s14s26;s18s19s24;s17;s20s22;d19;d20;;;s23s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s16;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;/rC:2.3745,-5.3901,0;3.2427,-4.8939,0;1.5077,-4.8913,0;.006,8.0105,0;-.8571,8.5155,0;3.2442,-3.8887,0;1.5092,-3.8861,0;.006,7.0104,0;-1.7291,8.0155,0;-4.1922,6.1775,0;-2.7149,5.5186,0;2.3774,-3.3797,0;-.866,6.5104,0;-1.738,7.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-1.735,2.0001,0;-.866,5.5104,0;2.3789,-2.3797,0;0,3.0104,0;-3.6927,5.3095,0;-3.5228,6.9225,0;-2.6055,6.513,0;0,2.0104,0;2.3818,-.3797,0;-.866,4.5104,0;1.735,2.0001,0;.866,4.5104,0;3.3803,-1.3811,0;1.3803,-1.3782,0;2.3803,-1.3797,0;2.3738,-5.8901,0;3.675,-5.1451,0;1.0747,-5.1413,0;.4398,8.2592,0;-.8549,9.0155,0;3.6783,-3.6406,0;1.0758,-3.6368,0;.4386,6.7598,0;-2.1606,8.2681,0;-4.6895,6.2299,0;-2.3439,5.1833,0;0,-.5,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.366,5.5104,0;-1.366,5.5104,0;2.8789,-2.3804,0;1.8789,-2.379,0;.5,3.0104,0;-.5,3.0104,0;2.8151,-.1303,0;-1.299,4.2604,0;
Duplicates	CHEMBL103648
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103648.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103648.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103648.sdf