CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100854 (896)

Formula C₂₄H₂₃ClN₆O₄S

MW 527

InChIKey MIODFTJBPUEFFS-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

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 1

XLogP3 0

XLogP 2.04

logP 4.1938

PSA 136.36

MR 136.716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.98984

PM7_Total_Energy_ev -5998.83322

PM7_Electronic_Energy_ev -59273.03838

PM7_Dipole_Debye 4.14717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 430.25

PM7_COSMO_Volue_cubic_ang 597.64

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.01571917075626

OPENEYE_Name 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridyl]-~{N}-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

SMILES c1ccc(cc1)CS(=O)(=O)Nc2ccc(n(c2=O)CC(=O)NCc3cc(ccc3n4cncn4)Cl)C

Canonical_SMILES Clc1ccc(c(c1)CNC(=O)Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccccc1)n1ncnc1

InChI 1/C24H23ClN6O4S/c1-17-7-9-21(29-36(34,35)14-18-5-3-2-4-6-18)24(33)30(17)13-23(32)27-12-19-11-20(25)8-10-22(19)31-16-26-15-28-31/h2-11,15-16,29H,12-14H2,1H3,(H,27,32)/f/h27H

InChI_3D 1S/C24H23ClN6O4S/c1-17-7-9-21(29-36(34,35)14-18-5-3-2-4-6-18)24(33)30(17)13-23(32)27-12-19-11-20(25)8-10-22(19)31-16-26-15-28-31/h2-11,15-16,29H,12-14H2,1H3,(H,27,32)

AuxInfo 1/1/N:21,1,2,3,4,5,16,7,15,6,8,22,24,23,9,10,18,11,12,14,17,13,20,19,36,25,30,26,29,28,27,32,31,33,34,35/E:(3,4)(5,6)(34,35)/F:m/E:m/CRV:36.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s8;s6d12;s7d8;;s15;d15;d16;s17;;s18;s12;s11;s20;s9d10;d9;s10s13s26;s18s19s24;s17;s20s22;d19;d20;;;s23s29d33d34;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;3.2442,-3.8887,0;1.5092,-3.8861,0;-1.7357,8.0117,0;-.8659,8.5156,0;.0038,7.0143,0;-3.6823,5.3056,0;-3.5119,6.9142,0;2.3774,-3.3797,0;-.866,6.5104,0;-1.7314,7.0117,0;.0082,8.0194,0;;-.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;-4.183,6.1729,0;-2.7021,5.5114,0;-2.5967,6.5104,0;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;.8735,8.5207,0;2.3738,-5.8901,0;3.675,-5.1451,0;1.0747,-5.1413,0;3.6783,-3.6406,0;1.0758,-3.6368,0;-2.1694,8.2604,0;-.8681,9.0156,0;.4364,6.7636,0;-3.8863,4.8491,0;-3.616,7.4033,0;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 CHEMBL100854

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100854.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100854.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100854.sdf

Formula	C₂₄H₂₃ClN₆O₄S
MW	527
InChIKey	MIODFTJBPUEFFS-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
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	1
XLogP3	0
XLogP	2.04
logP	4.1938
PSA	136.36
MR	136.716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.98984
PM7_Total_Energy_ev	-5998.83322
PM7_Electronic_Energy_ev	-59273.03838
PM7_Dipole_Debye	4.14717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	430.25
PM7_COSMO_Volue_cubic_ang	597.64
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.01571917075626
OPENEYE_Name	2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridyl]-~{N}-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILES	c1ccc(cc1)CS(=O)(=O)Nc2ccc(n(c2=O)CC(=O)NCc3cc(ccc3n4cncn4)Cl)C
Canonical_SMILES	Clc1ccc(c(c1)CNC(=O)Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccccc1)n1ncnc1
InChI	1/C24H23ClN6O4S/c1-17-7-9-21(29-36(34,35)14-18-5-3-2-4-6-18)24(33)30(17)13-23(32)27-12-19-11-20(25)8-10-22(19)31-16-26-15-28-31/h2-11,15-16,29H,12-14H2,1H3,(H,27,32)/f/h27H
InChI_3D	1S/C24H23ClN6O4S/c1-17-7-9-21(29-36(34,35)14-18-5-3-2-4-6-18)24(33)30(17)13-23(32)27-12-19-11-20(25)8-10-22(19)31-16-26-15-28-31/h2-11,15-16,29H,12-14H2,1H3,(H,27,32)
AuxInfo	1/1/N:21,1,2,3,4,5,16,7,15,6,8,22,24,23,9,10,18,11,12,14,17,13,20,19,36,25,30,26,29,28,27,32,31,33,34,35/E:(3,4)(5,6)(34,35)/F:m/E:m/CRV:36.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s8;s6d12;s7d8;;s15;d15;d16;s17;;s18;s12;s11;s20;s9d10;d9;s10s13s26;s18s19s24;s17;s20s22;d19;d20;;;s23s29d33d34;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;3.2442,-3.8887,0;1.5092,-3.8861,0;-1.7357,8.0117,0;-.8659,8.5156,0;.0038,7.0143,0;-3.6823,5.3056,0;-3.5119,6.9142,0;2.3774,-3.3797,0;-.866,6.5104,0;-1.7314,7.0117,0;.0082,8.0194,0;;-.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;-4.183,6.1729,0;-2.7021,5.5114,0;-2.5967,6.5104,0;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;.8735,8.5207,0;2.3738,-5.8901,0;3.675,-5.1451,0;1.0747,-5.1413,0;3.6783,-3.6406,0;1.0758,-3.6368,0;-2.1694,8.2604,0;-.8681,9.0156,0;.4364,6.7636,0;-3.8863,4.8491,0;-3.616,7.4033,0;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	CHEMBL100854
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100854.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100854.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100854.sdf