CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198038_p0 (2540942)

Formula C₂₄H₃₁N₅O₂

MW 421.54

InChIKey HUUCUGRZFSMNOH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

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 2.32

logP 3.178

PSA 74.23

MR 127.881

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.31778

PM7_Total_Energy_ev -4887.59796

PM7_Electronic_Energy_ev -43647.74659

PM7_Dipole_Debye 9.78283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 452.76

PM7_COSMO_Volue_cubic_ang 528.96

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.5796601950680897

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

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

Canonical_SMILES O=C(N(C)C)CN1CCC(CC1)c1cc2c([nH]1)nccc2c1ccc(=O)n(c1)C(C)C

InChI 1/C24H31N5O2/c1-16(2)29-14-18(5-6-22(29)30)19-7-10-25-24-20(19)13-21(26-24)17-8-11-28(12-9-17)15-23(31)27(3)4/h5-7,10,13-14,16-17H,8-9,11-12,15H2,1-4H3,(H,25,26)/f/h26H

InChI_3D 1S/C24H31N5O2/c1-16(2)29-14-18(5-6-22(29)30)19-7-10-25-24-20(19)13-21(26-24)17-8-11-28(12-9-17)15-23(31)27(3)4/h5-7,10,13-14,16-17H,8-9,11-12,15H2,1-4H3,(H,25,26)

AuxInfo 1/1/N:19,20,21,22,8,9,1,14,15,3,16,17,2,10,23,24,18,11,5,4,6,12,13,7,25,26,29,28,27,30,31/E:(1,2)(3,4)(8,9)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;s14;s15;s6s14s15;;;;;s13;s19s20;s3d7;s6s7;s10s12s24;s16s17s23;s13s21s22;d12;d13;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;s22;s23;s23;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;-1.3728,2.6529,0;-.3703,4.3835,0;6.2482,3.3993,0;7.9542,3.6986,0;6.5937,1.4294,0;-.8716,3.5182,0;.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;-.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;-.9402,2.4022,0;-1.6235,2.2202,0;-1.8055,2.9035,0;.0623,4.1328,0;-.803,4.6341,0;-.1197,4.8161,0;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;6.9147,1.0461,0;6.2726,1.8127,0;-1.3042,3.7688,0;2.8483,-1.7939,0;

Duplicates CHEMBL5198038_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198038_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198038_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198038_p0.sdf

Formula	C₂₄H₃₁N₅O₂
MW	421.54
InChIKey	HUUCUGRZFSMNOH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
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	2.32
logP	3.178
PSA	74.23
MR	127.881
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.31778
PM7_Total_Energy_ev	-4887.59796
PM7_Electronic_Energy_ev	-43647.74659
PM7_Dipole_Debye	9.78283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	452.76
PM7_COSMO_Volue_cubic_ang	528.96
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.5796601950680897
OPENEYE_Name	2-[4-[4-(1-isopropyl-6-oxo-3-pyridyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]-1-piperidyl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cnc2c(c1c3ccc(=O)n(c3)C(C)C)cc([nH]2)C4CCN(CC4)CC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)CN1CCC(CC1)c1cc2c([nH]1)nccc2c1ccc(=O)n(c1)C(C)C
InChI	1/C24H31N5O2/c1-16(2)29-14-18(5-6-22(29)30)19-7-10-25-24-20(19)13-21(26-24)17-8-11-28(12-9-17)15-23(31)27(3)4/h5-7,10,13-14,16-17H,8-9,11-12,15H2,1-4H3,(H,25,26)/f/h26H
InChI_3D	1S/C24H31N5O2/c1-16(2)29-14-18(5-6-22(29)30)19-7-10-25-24-20(19)13-21(26-24)17-8-11-28(12-9-17)15-23(31)27(3)4/h5-7,10,13-14,16-17H,8-9,11-12,15H2,1-4H3,(H,25,26)
AuxInfo	1/1/N:19,20,21,22,8,9,1,14,15,3,16,17,2,10,23,24,18,11,5,4,6,12,13,7,25,26,29,28,27,30,31/E:(1,2)(3,4)(8,9)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;s14;s15;s6s14s15;;;;;s13;s19s20;s3d7;s6s7;s10s12s24;s16s17s23;s13s21s22;d12;d13;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;s22;s23;s23;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;-1.3728,2.6529,0;-.3703,4.3835,0;6.2482,3.3993,0;7.9542,3.6986,0;6.5937,1.4294,0;-.8716,3.5182,0;.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;-.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;-.9402,2.4022,0;-1.6235,2.2202,0;-1.8055,2.9035,0;.0623,4.1328,0;-.803,4.6341,0;-.1197,4.8161,0;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;6.9147,1.0461,0;6.2726,1.8127,0;-1.3042,3.7688,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5198038_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198038_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198038_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198038_p0.sdf