CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100181 (200)

Formula C₂₃H₂₃N₅O₄S

MW 465.53

InChIKey OTWIMDQGKSIAIJ-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 3.836

PSA 134.33

MR 126.441

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.21127

PM7_Total_Energy_ev -5423.44476

PM7_Electronic_Energy_ev -50543.74964

PM7_Dipole_Debye 5.0832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 404.34

PM7_COSMO_Volue_cubic_ang 537.11

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 2.7280099143206855

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

SMILES c1ccc(cc1)CS(=O)(=O)Nc2ccc(n(c2=O)CC(=O)NCc3ccc4c(c3)cn[nH]4)C

Canonical_SMILES O=C(Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccccc1)NCc1ccc2c(c1)cn[nH]2

InChI 1/C23H23N5O4S/c1-16-7-9-21(27-33(31,32)15-17-5-3-2-4-6-17)23(30)28(16)14-22(29)24-12-18-8-10-20-19(11-18)13-25-26-20/h2-11,13,27H,12,14-15H2,1H3,(H,24,29)(H,25,26)/f/h24,26H

InChI_3D 1S/C23H23N5O4S/c1-16-7-9-21(27-33(31,32)15-17-5-3-2-4-6-17)23(30)28(16)14-22(29)24-12-18-8-10-20-19(11-18)13-25-26-20/h2-11,13,27H,12,14-15H2,1H3,(H,24,29)(H,25,26)

AuxInfo 1/1/N:20,1,2,3,4,5,15,6,14,7,8,21,9,23,22,17,11,12,10,13,16,19,18,28,24,25,27,26,30,29,31,32,33/E:(3,4)(5,6)(31,32)/F:m/E:m/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8s9;d4s5;s6d8;s7d10;;s14;d14;d15;s16;;s17;s12;s11;s19;d9;s13s24;s17s18s23;s16;s19s21;d18;d19;;;s22s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s28;/rC:-8.6736,-8.7688,0;-7.809,-9.2714,0;-8.6764,-7.7688,0;-6.9385,-8.7688,0;-7.8059,-7.2662,0;0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;-6.9325,-7.7637,0;;1.736,1.0058,0;-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;-4.3384,-1.5087,0;-.8653,-.5012,0;-6.0664,-7.2637,0;-2.5946,-2.5036,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4599,-3.0049,0;-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;-5.2004,-6.7638,0;-9.1066,-9.0188,0;-7.8098,-9.7714,0;-9.1098,-7.5194,0;-6.5062,-9.0201,0;-7.8073,-6.7662,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-5.6322,-4.2631,0;-5.6376,-2.7637,0;-4.8384,-1.5108,0;-3.8384,-1.5065,0;-4.3405,-1.0087,0;-.6147,-.9339,0;-1.1159,-.0686,0;-5.8164,-7.6967,0;-6.3164,-6.8307,0;-2.344,-2.9363,0;-2.8452,-2.071,0;2.8483,1.7923,0;-3.9013,-6.5138,0;-2.164,-.753,0;

Duplicates CHEMBL100181

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100181.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100181.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100181.sdf

Formula	C₂₃H₂₃N₅O₄S
MW	465.53
InChIKey	OTWIMDQGKSIAIJ-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	3.836
PSA	134.33
MR	126.441
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.21127
PM7_Total_Energy_ev	-5423.44476
PM7_Electronic_Energy_ev	-50543.74964
PM7_Dipole_Debye	5.0832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	404.34
PM7_COSMO_Volue_cubic_ang	537.11
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	2.7280099143206855
OPENEYE_Name	2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridyl]-~{N}-(1~{H}-indazol-5-ylmethyl)acetamide
SMILES	c1ccc(cc1)CS(=O)(=O)Nc2ccc(n(c2=O)CC(=O)NCc3ccc4c(c3)cn[nH]4)C
Canonical_SMILES	O=C(Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccccc1)NCc1ccc2c(c1)cn[nH]2
InChI	1/C23H23N5O4S/c1-16-7-9-21(27-33(31,32)15-17-5-3-2-4-6-17)23(30)28(16)14-22(29)24-12-18-8-10-20-19(11-18)13-25-26-20/h2-11,13,27H,12,14-15H2,1H3,(H,24,29)(H,25,26)/f/h24,26H
InChI_3D	1S/C23H23N5O4S/c1-16-7-9-21(27-33(31,32)15-17-5-3-2-4-6-17)23(30)28(16)14-22(29)24-12-18-8-10-20-19(11-18)13-25-26-20/h2-11,13,27H,12,14-15H2,1H3,(H,24,29)(H,25,26)
AuxInfo	1/1/N:20,1,2,3,4,5,15,6,14,7,8,21,9,23,22,17,11,12,10,13,16,19,18,28,24,25,27,26,30,29,31,32,33/E:(3,4)(5,6)(31,32)/F:m/E:m/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8s9;d4s5;s6d8;s7d10;;s14;d14;d15;s16;;s17;s12;s11;s19;d9;s13s24;s17s18s23;s16;s19s21;d18;d19;;;s22s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s28;/rC:-8.6736,-8.7688,0;-7.809,-9.2714,0;-8.6764,-7.7688,0;-6.9385,-8.7688,0;-7.8059,-7.2662,0;0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;-6.9325,-7.7637,0;;1.736,1.0058,0;-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;-4.3384,-1.5087,0;-.8653,-.5012,0;-6.0664,-7.2637,0;-2.5946,-2.5036,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4599,-3.0049,0;-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;-5.2004,-6.7638,0;-9.1066,-9.0188,0;-7.8098,-9.7714,0;-9.1098,-7.5194,0;-6.5062,-9.0201,0;-7.8073,-6.7662,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-5.6322,-4.2631,0;-5.6376,-2.7637,0;-4.8384,-1.5108,0;-3.8384,-1.5065,0;-4.3405,-1.0087,0;-.6147,-.9339,0;-1.1159,-.0686,0;-5.8164,-7.6967,0;-6.3164,-6.8307,0;-2.344,-2.9363,0;-2.8452,-2.071,0;2.8483,1.7923,0;-3.9013,-6.5138,0;-2.164,-.753,0;
Duplicates	CHEMBL100181
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100181.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100181.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100181.sdf