CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102193 (2351)

Formula C₂₄H₂₄N₆O₅S

MW 508.55

InChIKey VDXAXVGFABNSET-QXSWTRGNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.69

logP 3.7932

PSA 169.58

MR 134.547

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.98238

PM7_Total_Energy_ev -6040.85819

PM7_Electronic_Energy_ev -53856.968

PM7_Dipole_Debye 6.11963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.836

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 480.75

PM7_COSMO_Volue_cubic_ang 564.42

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 7.836

PM7_Energy_Gap_ev 7.245

PM7_Global_Hardness_ev 3.6225

PM7_Global_Softness_ev 0.27605244996549344

PM7_Chemical_Potential_ev -4.2135

PM7_Electronigativity_ev 4.2135

PM7_Back_Donation_Energy_ev -0.905625

PM7_Electrophilicity_ev 2.4504599378881986

OPENEYE_Name ~{N}-[(3-amino-1~{H}-indazol-5-yl)methyl]-2-[3-(2,3-dihydrobenzofuran-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridyl]acetamide

SMILES c1cc2c(cc1CNC(=O)Cn3c(ccc(c3=O)NS(=O)(=O)c4ccc5c(c4)CCO5)C)c(n[nH]2)N

Canonical_SMILES O=C(Cn1c(C)ccc(c1=O)NS(=O)(=O)c1ccc2c(c1)CCO2)NCc1ccc2c(c1)c(N)n[nH]2

InChI 1/C24H24N6O5S/c1-14-2-5-20(29-36(33,34)17-4-7-21-16(11-17)8-9-35-21)24(32)30(14)13-22(31)26-12-15-3-6-19-18(10-15)23(25)28-27-19/h2-7,10-11,29H,8-9,12-13H2,1H3,(H,26,31)(H3,25,27,28)/f/h26-27H,25H2

InChI_3D 1S/C24H24N6O5S/c1-14-2-5-20(29-36(33,34)17-4-7-21-16(11-17)8-9-35-21)24(32)30(14)13-22(31)26-12-15-3-6-19-18(10-15)23(25)28-27-19/h2-7,10-11,29H,8-9,12-13H2,1H3,(H,26,31)(H3,25,27,28)

AuxInfo 1/1/N:22,15,1,4,14,2,3,20,21,5,6,23,24,17,9,8,12,7,10,16,11,19,13,18,28,30,26,25,29,27,32,31,33,34,35,36/E:(33,34)/F:m/E:m/CRV:36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s6;s1d5;s2d7;s3d8;s4d6;s7;;s14;d14;d15;s16;;s8;s20;s17;s9;s19;d13;s10s25;s17s18s24;s13;s16;s19s23;d18;d19;;;s11s21;s12s29d33d34;s1;s2;s3;s4;s5;s6;s14;s15;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s28;s28;s29;s30;/rC:0,1.0058,0;.868,1.5137,0;-7.8114,-7.261,0;-6.9382,-6.762,0;.868,-.4979,0;-6.0679,-8.2643,0;1.736,-.0013,0;-6.9313,-8.769,0;;1.736,1.0058,0;-7.8041,-8.2667,0;-6.0664,-7.2637,0;2.6938,-.3126,0;-5.1995,-4.0125,0;-5.2038,-3.0125,0;-4.3342,-4.5138,0;-4.334,-2.5087,0;-3.4644,-4.01,0;-1.7292,-2.0024,0;-7.1392,-9.7544,0;-8.1407,-9.8611,0;-4.3384,-1.5087,0;-.8653,-.5012,0;-2.5946,-2.5036,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4599,-3.0049,0;3.0028,-1.2637,0;-4.3343,-6.2638,0;-1.7306,-1.0024,0;-2.5992,-4.5113,0;-.8625,-2.5012,0;-4.7004,-7.6298,0;-5.7003,-5.8977,0;-8.5515,-8.9416,0;-5.2004,-6.7638,0;-.4337,1.2545,0;.868,2.0137,0;-8.2448,-7.0116,0;-6.9374,-6.262,0;.8677,-.9979,0;-5.6344,-8.5135,0;-5.6322,-4.2631,0;-5.6376,-2.7637,0;-7.1385,-10.2544,0;-6.6419,-9.8059,0;-8.616,-10.0162,0;-8.0361,-10.35,0;-4.8384,-1.5108,0;-3.8384,-1.5065,0;-4.3405,-1.0087,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.344,-2.9363,0;-2.8452,-2.071,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;-3.9013,-6.5138,0;-2.164,-.753,0;

Duplicates CHEMBL102193

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102193.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102193.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102193.sdf

Formula	C₂₄H₂₄N₆O₅S
MW	508.55
InChIKey	VDXAXVGFABNSET-QXSWTRGNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.69
logP	3.7932
PSA	169.58
MR	134.547
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.98238
PM7_Total_Energy_ev	-6040.85819
PM7_Electronic_Energy_ev	-53856.968
PM7_Dipole_Debye	6.11963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.836
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	480.75
PM7_COSMO_Volue_cubic_ang	564.42
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	7.836
PM7_Energy_Gap_ev	7.245
PM7_Global_Hardness_ev	3.6225
PM7_Global_Softness_ev	0.27605244996549344
PM7_Chemical_Potential_ev	-4.2135
PM7_Electronigativity_ev	4.2135
PM7_Back_Donation_Energy_ev	-0.905625
PM7_Electrophilicity_ev	2.4504599378881986
OPENEYE_Name	~{N}-[(3-amino-1~{H}-indazol-5-yl)methyl]-2-[3-(2,3-dihydrobenzofuran-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridyl]acetamide
SMILES	c1cc2c(cc1CNC(=O)Cn3c(ccc(c3=O)NS(=O)(=O)c4ccc5c(c4)CCO5)C)c(n[nH]2)N
Canonical_SMILES	O=C(Cn1c(C)ccc(c1=O)NS(=O)(=O)c1ccc2c(c1)CCO2)NCc1ccc2c(c1)c(N)n[nH]2
InChI	1/C24H24N6O5S/c1-14-2-5-20(29-36(33,34)17-4-7-21-16(11-17)8-9-35-21)24(32)30(14)13-22(31)26-12-15-3-6-19-18(10-15)23(25)28-27-19/h2-7,10-11,29H,8-9,12-13H2,1H3,(H,26,31)(H3,25,27,28)/f/h26-27H,25H2
InChI_3D	1S/C24H24N6O5S/c1-14-2-5-20(29-36(33,34)17-4-7-21-16(11-17)8-9-35-21)24(32)30(14)13-22(31)26-12-15-3-6-19-18(10-15)23(25)28-27-19/h2-7,10-11,29H,8-9,12-13H2,1H3,(H,26,31)(H3,25,27,28)
AuxInfo	1/1/N:22,15,1,4,14,2,3,20,21,5,6,23,24,17,9,8,12,7,10,16,11,19,13,18,28,30,26,25,29,27,32,31,33,34,35,36/E:(33,34)/F:m/E:m/CRV:36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s6;s1d5;s2d7;s3d8;s4d6;s7;;s14;d14;d15;s16;;s8;s20;s17;s9;s19;d13;s10s25;s17s18s24;s13;s16;s19s23;d18;d19;;;s11s21;s12s29d33d34;s1;s2;s3;s4;s5;s6;s14;s15;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s28;s28;s29;s30;/rC:0,1.0058,0;.868,1.5137,0;-7.8114,-7.261,0;-6.9382,-6.762,0;.868,-.4979,0;-6.0679,-8.2643,0;1.736,-.0013,0;-6.9313,-8.769,0;;1.736,1.0058,0;-7.8041,-8.2667,0;-6.0664,-7.2637,0;2.6938,-.3126,0;-5.1995,-4.0125,0;-5.2038,-3.0125,0;-4.3342,-4.5138,0;-4.334,-2.5087,0;-3.4644,-4.01,0;-1.7292,-2.0024,0;-7.1392,-9.7544,0;-8.1407,-9.8611,0;-4.3384,-1.5087,0;-.8653,-.5012,0;-2.5946,-2.5036,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4599,-3.0049,0;3.0028,-1.2637,0;-4.3343,-6.2638,0;-1.7306,-1.0024,0;-2.5992,-4.5113,0;-.8625,-2.5012,0;-4.7004,-7.6298,0;-5.7003,-5.8977,0;-8.5515,-8.9416,0;-5.2004,-6.7638,0;-.4337,1.2545,0;.868,2.0137,0;-8.2448,-7.0116,0;-6.9374,-6.262,0;.8677,-.9979,0;-5.6344,-8.5135,0;-5.6322,-4.2631,0;-5.6376,-2.7637,0;-7.1385,-10.2544,0;-6.6419,-9.8059,0;-8.616,-10.0162,0;-8.0361,-10.35,0;-4.8384,-1.5108,0;-3.8384,-1.5065,0;-4.3405,-1.0087,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.344,-2.9363,0;-2.8452,-2.071,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;-3.9013,-6.5138,0;-2.164,-.753,0;
Duplicates	CHEMBL102193
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102193.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102193.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102193.sdf