CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198372_p0 (2541296)

Formula C₂₄H₃₁N₅O₂S

MW 453.6

InChIKey PMJPTLHLUCIQRE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.9601

PSA 99.53

MR 135.472

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.62895

PM7_Total_Energy_ev -5064.0933

PM7_Electronic_Energy_ev -45965.58268

PM7_Dipole_Debye 8.68622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.413

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 469.59

PM7_COSMO_Volue_cubic_ang 563.91

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 8.413

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 2.5151309282913874

OPENEYE_Name ~{N},~{N}-dimethyl-2-[4-[4-[1-(2-methylsulfanylethyl)-6-oxo-3-pyridyl]-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]-1-piperidyl]acetamide

SMILES c1cnc2c(c1c3ccc(=O)n(c3)CCSC)cc([nH]2)C4CCN(CC4)CC(=O)N(C)C

Canonical_SMILES CSCCn1cc(ccc1=O)c1ccnc2c1cc([nH]2)C1CCN(CC1)CC(=O)N(C)C

InChI 1/C24H31N5O2S/c1-27(2)23(31)16-28-10-7-17(8-11-28)21-14-20-19(6-9-25-24(20)26-21)18-4-5-22(30)29(15-18)12-13-32-3/h4-6,9,14-15,17H,7-8,10-13,16H2,1-3H3,(H,25,26)/f/h26H

InChI_3D 1S/C24H31N5O2S/c1-27(2)23(31)16-28-10-7-17(8-11-28)21-14-20-19(6-9-25-24(20)26-21)18-4-5-22(30)29(15-18)12-13-32-3/h4-6,9,14-15,17H,7-8,10-13,16H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:19,20,21,8,9,1,14,15,3,16,17,23,24,2,10,22,18,11,5,4,6,12,13,7,25,26,29,28,27,30,31,32/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;s14;s15;s6s14s15;;;;s13;;s23;s3d7;s6s7;s10s12s23;s16s17s22;s13s19s20;d12;d13;s21s24;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;1.7333,2.0092,0;1.7377,3.0092,0;-.0018,2.0118,0;.868,1.5079,0;.8679,3.5131,0;7.3603,2.0715,0;5.2242,-.8492,0;4.1102,.4809,0;5.9948,-.2037,0;4.8808,1.1264,0;4.2858,-.5035,0;6.2482,3.3993,0;7.9542,3.6986,0;-3.4675,5.0219,0;6.5937,1.4294,0;-.8716,3.5182,0;-1.7369,4.0194,0;.868,-1.5037,0;2.6938,-1.3184,0;-.0063,3.0169,0;5.827,.7873,0;7.1875,3.0565,0;.8723,4.513,0;8.2997,1.7286,0;-2.6022,4.5207,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;2.166,1.7585,0;2.1714,3.2579,0;-.4344,1.7611,0;4.973,-1.2815,0;5.6066,-1.1713,0;3.8602,.9139,0;3.6405,.3095,0;6.2436,-.6375,0;6.4655,-.035,0;5.1295,1.5601,0;4.4974,1.4474,0;4.1981,-.9958,0;6.0767,2.9296,0;6.4196,3.869,0;5.7785,3.5708,0;7.6331,4.0819,0;8.2752,3.3152,0;8.3375,4.0196,0;-3.2168,5.4546,0;-3.7181,4.5893,0;-3.9001,5.2725,0;6.9147,1.0461,0;6.2726,1.8127,0;-1.1222,3.0855,0;-.6209,3.9508,0;-1.4862,4.4521,0;-1.9875,3.5868,0;2.8483,-1.7939,0;

Duplicates CHEMBL5198372_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198372_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198372_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198372_p0.sdf

Formula	C₂₄H₃₁N₅O₂S
MW	453.6
InChIKey	PMJPTLHLUCIQRE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.9601
PSA	99.53
MR	135.472
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.62895
PM7_Total_Energy_ev	-5064.0933
PM7_Electronic_Energy_ev	-45965.58268
PM7_Dipole_Debye	8.68622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.413
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	469.59
PM7_COSMO_Volue_cubic_ang	563.91
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	8.413
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	2.5151309282913874
OPENEYE_Name	~{N},~{N}-dimethyl-2-[4-[4-[1-(2-methylsulfanylethyl)-6-oxo-3-pyridyl]-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]-1-piperidyl]acetamide
SMILES	c1cnc2c(c1c3ccc(=O)n(c3)CCSC)cc([nH]2)C4CCN(CC4)CC(=O)N(C)C
Canonical_SMILES	CSCCn1cc(ccc1=O)c1ccnc2c1cc([nH]2)C1CCN(CC1)CC(=O)N(C)C
InChI	1/C24H31N5O2S/c1-27(2)23(31)16-28-10-7-17(8-11-28)21-14-20-19(6-9-25-24(20)26-21)18-4-5-22(30)29(15-18)12-13-32-3/h4-6,9,14-15,17H,7-8,10-13,16H2,1-3H3,(H,25,26)/f/h26H
InChI_3D	1S/C24H31N5O2S/c1-27(2)23(31)16-28-10-7-17(8-11-28)21-14-20-19(6-9-25-24(20)26-21)18-4-5-22(30)29(15-18)12-13-32-3/h4-6,9,14-15,17H,7-8,10-13,16H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:19,20,21,8,9,1,14,15,3,16,17,23,24,2,10,22,18,11,5,4,6,12,13,7,25,26,29,28,27,30,31,32/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;s14;s15;s6s14s15;;;;s13;;s23;s3d7;s6s7;s10s12s23;s16s17s22;s13s19s20;d12;d13;s21s24;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;1.7333,2.0092,0;1.7377,3.0092,0;-.0018,2.0118,0;.868,1.5079,0;.8679,3.5131,0;7.3603,2.0715,0;5.2242,-.8492,0;4.1102,.4809,0;5.9948,-.2037,0;4.8808,1.1264,0;4.2858,-.5035,0;6.2482,3.3993,0;7.9542,3.6986,0;-3.4675,5.0219,0;6.5937,1.4294,0;-.8716,3.5182,0;-1.7369,4.0194,0;.868,-1.5037,0;2.6938,-1.3184,0;-.0063,3.0169,0;5.827,.7873,0;7.1875,3.0565,0;.8723,4.513,0;8.2997,1.7286,0;-2.6022,4.5207,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;2.166,1.7585,0;2.1714,3.2579,0;-.4344,1.7611,0;4.973,-1.2815,0;5.6066,-1.1713,0;3.8602,.9139,0;3.6405,.3095,0;6.2436,-.6375,0;6.4655,-.035,0;5.1295,1.5601,0;4.4974,1.4474,0;4.1981,-.9958,0;6.0767,2.9296,0;6.4196,3.869,0;5.7785,3.5708,0;7.6331,4.0819,0;8.2752,3.3152,0;8.3375,4.0196,0;-3.2168,5.4546,0;-3.7181,4.5893,0;-3.9001,5.2725,0;6.9147,1.0461,0;6.2726,1.8127,0;-1.1222,3.0855,0;-.6209,3.9508,0;-1.4862,4.4521,0;-1.9875,3.5868,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5198372_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198372_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198372_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198372_p0.sdf