CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101615_t0 (1721)

Formula C₂₄H₂₃N₅O₅S

MW 493.54

InChIKey OOEDYDVJKMTCKN-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 3.6298

PSA 143.56

MR 130.142

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.20017

PM7_Total_Energy_ev -5840.79184

PM7_Electronic_Energy_ev -55386.42195

PM7_Dipole_Debye 4.75694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 420.8

PM7_COSMO_Volue_cubic_ang 557.45

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 2.6123514337819143

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

SMILES c1cc(cc2c1c[nH]n2)CNC(=O)Cn3c(ccc(c3=O)NS(=O)(=O)c4ccc5c(c4)CCO5)C

Canonical_SMILES O=C(Cn1c(C)ccc(c1=O)NS(=O)(=O)c1ccc2c(c1)CCO2)NCc1ccc2c(c1)n[nH]c2

InChI 1/C24H23N5O5S/c1-15-2-6-20(28-35(32,33)19-5-7-22-17(11-19)8-9-34-22)24(31)29(15)14-23(30)25-12-16-3-4-18-13-26-27-21(18)10-16/h2-7,10-11,13,28H,8-9,12,14H2,1H3,(H,25,30)(H,26,27)/f/h25-26H

InChI_3D 1S/C24H23N5O5S/c1-15-2-6-20(28-35(32,33)19-5-7-22-17(11-19)8-9-34-22)24(31)29(15)14-23(30)25-12-16-3-4-18-13-26-27-21(18)10-16/h2-7,10-11,13,28H,8-9,12,14H2,1H3,(H,25,30)(H,26,27)

AuxInfo 1/1/N:22,15,2,1,4,14,3,20,21,6,5,23,7,24,17,10,9,8,13,16,11,12,19,18,29,26,25,28,27,31,30,32,33,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1d7;s5;s2d6;s6s8;s3d9;s4d5;;s14;d14;d15;s16;;s9;s20;s17;s10;s19;d11;s7s25;s17s18s24;s16;s19s23;d18;d19;;;s12s21;s13s28d32d33;s1;s2;s3;s4;s5;s6;s7;s14;s15;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s28;s29;/rC:.868,-.4979,0;;-8.2478,-5.0988,0;-7.7527,-4.2234,0;-9.2587,-3.3596,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;-9.7596,-4.2252,0;0,1.0058,0;1.736,1.0058,0;-9.2535,-5.0958,0;-8.2581,-3.3538,0;-5.0106,-2.4729,0;-4.0106,-2.4729,0;-5.5157,-1.6098,0;-3.5105,-1.6009,0;-5.0156,-.7378,0;-3.0156,1.006,0;-10.7441,-4.4374,0;-10.8465,-5.4393,0;-2.5105,-1.601,0;-1.5181,1.8764,0;-3.513,.1385,0;2.6938,1.3168,0;3.2858,.5022,0;-4.0105,-.729,0;-7.2657,-1.6174,0;-2.0156,1.0089,0;-5.5207,.1253,0;-3.5181,1.8706,0;-8.6301,-1.9894,0;-6.8937,-2.9818,0;-9.9253,-5.8461,0;-7.7619,-2.4856,0;.8677,-.9979,0;-.4327,-.2506,0;-7.9966,-5.5311,0;-7.2527,-4.2205,0;-9.5097,-2.9272,0;.868,2.0137,0;2.8483,-.7881,0;-5.2594,-2.9067,0;-3.76,-2.9056,0;-11.2441,-4.4388,0;-10.7978,-3.9402,0;-10.9996,-5.9153,0;-11.3358,-5.3368,0;-2.5106,-2.101,0;-2.5105,-1.101,0;-2.0105,-1.601,0;-1.9518,2.1251,0;-1.2693,2.3101,0;-3.9468,.3873,0;-3.0793,-.1102,0;3.7858,.5022,0;-7.5176,-1.1855,0;-1.7643,.5766,0;

Duplicates CHEMBL101615_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101615_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101615_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101615_t0.sdf

Formula	C₂₄H₂₃N₅O₅S
MW	493.54
InChIKey	OOEDYDVJKMTCKN-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	3.6298
PSA	143.56
MR	130.142
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.20017
PM7_Total_Energy_ev	-5840.79184
PM7_Electronic_Energy_ev	-55386.42195
PM7_Dipole_Debye	4.75694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	420.8
PM7_COSMO_Volue_cubic_ang	557.45
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	2.6123514337819143
OPENEYE_Name	2-[3-(2,3-dihydrobenzofuran-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridyl]-~{N}-(2~{H}-indazol-6-ylmethyl)acetamide
SMILES	c1cc(cc2c1c[nH]n2)CNC(=O)Cn3c(ccc(c3=O)NS(=O)(=O)c4ccc5c(c4)CCO5)C
Canonical_SMILES	O=C(Cn1c(C)ccc(c1=O)NS(=O)(=O)c1ccc2c(c1)CCO2)NCc1ccc2c(c1)n[nH]c2
InChI	1/C24H23N5O5S/c1-15-2-6-20(28-35(32,33)19-5-7-22-17(11-19)8-9-34-22)24(31)29(15)14-23(30)25-12-16-3-4-18-13-26-27-21(18)10-16/h2-7,10-11,13,28H,8-9,12,14H2,1H3,(H,25,30)(H,26,27)/f/h25-26H
InChI_3D	1S/C24H23N5O5S/c1-15-2-6-20(28-35(32,33)19-5-7-22-17(11-19)8-9-34-22)24(31)29(15)14-23(30)25-12-16-3-4-18-13-26-27-21(18)10-16/h2-7,10-11,13,28H,8-9,12,14H2,1H3,(H,25,30)(H,26,27)
AuxInfo	1/1/N:22,15,2,1,4,14,3,20,21,6,5,23,7,24,17,10,9,8,13,16,11,12,19,18,29,26,25,28,27,31,30,32,33,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1d7;s5;s2d6;s6s8;s3d9;s4d5;;s14;d14;d15;s16;;s9;s20;s17;s10;s19;d11;s7s25;s17s18s24;s16;s19s23;d18;d19;;;s12s21;s13s28d32d33;s1;s2;s3;s4;s5;s6;s7;s14;s15;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s28;s29;/rC:.868,-.4979,0;;-8.2478,-5.0988,0;-7.7527,-4.2234,0;-9.2587,-3.3596,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;-9.7596,-4.2252,0;0,1.0058,0;1.736,1.0058,0;-9.2535,-5.0958,0;-8.2581,-3.3538,0;-5.0106,-2.4729,0;-4.0106,-2.4729,0;-5.5157,-1.6098,0;-3.5105,-1.6009,0;-5.0156,-.7378,0;-3.0156,1.006,0;-10.7441,-4.4374,0;-10.8465,-5.4393,0;-2.5105,-1.601,0;-1.5181,1.8764,0;-3.513,.1385,0;2.6938,1.3168,0;3.2858,.5022,0;-4.0105,-.729,0;-7.2657,-1.6174,0;-2.0156,1.0089,0;-5.5207,.1253,0;-3.5181,1.8706,0;-8.6301,-1.9894,0;-6.8937,-2.9818,0;-9.9253,-5.8461,0;-7.7619,-2.4856,0;.8677,-.9979,0;-.4327,-.2506,0;-7.9966,-5.5311,0;-7.2527,-4.2205,0;-9.5097,-2.9272,0;.868,2.0137,0;2.8483,-.7881,0;-5.2594,-2.9067,0;-3.76,-2.9056,0;-11.2441,-4.4388,0;-10.7978,-3.9402,0;-10.9996,-5.9153,0;-11.3358,-5.3368,0;-2.5106,-2.101,0;-2.5105,-1.101,0;-2.0105,-1.601,0;-1.9518,2.1251,0;-1.2693,2.3101,0;-3.9468,.3873,0;-3.0793,-.1102,0;3.7858,.5022,0;-7.5176,-1.1855,0;-1.7643,.5766,0;
Duplicates	CHEMBL101615_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101615_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101615_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101615_t0.sdf