CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192909_p0 (2535355)

Formula C₂₆H₃₃N₅O₃

MW 463.58

InChIKey YHLSLEPMSDUFCE-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.9486

PSA 83.46

MR 136.466

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.72995

PM7_Total_Energy_ev -5455.26961

PM7_Electronic_Energy_ev -50833.12783

PM7_Dipole_Debye 8.48862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 483.23

PM7_COSMO_Volue_cubic_ang 563.77

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 8.135

PM7_Global_Hardness_ev 4.0675

PM7_Global_Softness_ev 0.24585125998770743

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -1.016875

PM7_Electrophilicity_ev 2.6254778426551937

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

SMILES c1cnc2c(c1c3ccc(=O)n(c3)C4CCOCC4)cc([nH]2)C5CCN(CC5)CC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)CN1CCC(CC1)c1cc2c([nH]1)nccc2c1ccc(=O)n(c1)C1CCOCC1

InChI 1/C26H33N5O3/c1-29(2)25(33)17-30-11-6-18(7-12-30)23-15-22-21(5-10-27-26(22)28-23)19-3-4-24(32)31(16-19)20-8-13-34-14-9-20/h3-5,10,15-16,18,20H,6-9,11-14,17H2,1-2H3,(H,27,28)/f/h28H

InChI_3D 1S/C26H33N5O3/c1-29(2)25(33)17-30-11-6-18(7-12-30)23-15-22-21(5-10-27-26(22)28-23)19-3-4-24(32)31(16-19)20-8-13-34-14-9-20/h3-5,10,15-16,18,20H,6-9,11-14,17H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:24,25,8,9,1,14,15,16,17,3,18,19,20,21,2,10,26,22,11,23,5,4,6,12,13,7,27,28,31,30,29,32,33,34/E:(1,2)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;;;s14;s15;s16;s17;s6s14s15;s16s17;;;s13;s3d7;s6s7;s10s12s23;s18s19s26;s13s24s25;d12;d13;s20s21;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;/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;.0027,2.7592,0;-.0017,3.7592,0;1.7378,2.7618,0;.868,2.2579,0;.8681,4.2631,0;7.3603,2.0715,0;5.2242,-.8492,0;4.1102,.4809,0;3.8953,5.4136,0;3.5981,3.7042,0;5.9948,-.2037,0;4.8808,1.1264,0;4.8856,5.2414,0;4.5885,3.532,0;4.2858,-.5035,0;3.2565,4.6441,0;6.2482,3.3993,0;7.9542,3.6986,0;6.5937,1.4294,0;.868,-1.5037,0;2.6938,-1.3184,0;1.7423,3.7669,0;5.827,.7873,0;7.1875,3.0565,0;.8637,5.263,0;8.2997,1.7286,0;5.2372,4.2998,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;-.43,2.5085,0;-.4354,4.0079,0;2.1704,2.5111,0;4.973,-1.2815,0;5.6066,-1.1713,0;3.8602,.9139,0;3.6405,.3095,0;3.4612,5.6617,0;4.0647,5.884,0;3.5988,3.2042,0;3.1058,3.6171,0;6.2436,-.6375,0;6.4655,-.035,0;5.1295,1.5601,0;4.4974,1.4474,0;4.8834,5.7414,0;5.3775,5.3314,0;5.0211,3.2814,0;4.4177,3.0621,0;4.1981,-.9958,0;2.9339,5.026,0;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;2.8483,-1.7939,0;

Duplicates CHEMBL5192909_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192909_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192909_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192909_p0.sdf

Formula	C₂₆H₃₃N₅O₃
MW	463.58
InChIKey	YHLSLEPMSDUFCE-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.9486
PSA	83.46
MR	136.466
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.72995
PM7_Total_Energy_ev	-5455.26961
PM7_Electronic_Energy_ev	-50833.12783
PM7_Dipole_Debye	8.48862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	483.23
PM7_COSMO_Volue_cubic_ang	563.77
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	8.135
PM7_Global_Hardness_ev	4.0675
PM7_Global_Softness_ev	0.24585125998770743
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-1.016875
PM7_Electrophilicity_ev	2.6254778426551937
OPENEYE_Name	~{N},~{N}-dimethyl-2-[4-[4-(6-oxo-1-tetrahydropyran-4-yl-3-pyridyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]-1-piperidyl]acetamide
SMILES	c1cnc2c(c1c3ccc(=O)n(c3)C4CCOCC4)cc([nH]2)C5CCN(CC5)CC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)CN1CCC(CC1)c1cc2c([nH]1)nccc2c1ccc(=O)n(c1)C1CCOCC1
InChI	1/C26H33N5O3/c1-29(2)25(33)17-30-11-6-18(7-12-30)23-15-22-21(5-10-27-26(22)28-23)19-3-4-24(32)31(16-19)20-8-13-34-14-9-20/h3-5,10,15-16,18,20H,6-9,11-14,17H2,1-2H3,(H,27,28)/f/h28H
InChI_3D	1S/C26H33N5O3/c1-29(2)25(33)17-30-11-6-18(7-12-30)23-15-22-21(5-10-27-26(22)28-23)19-3-4-24(32)31(16-19)20-8-13-34-14-9-20/h3-5,10,15-16,18,20H,6-9,11-14,17H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:24,25,8,9,1,14,15,16,17,3,18,19,20,21,2,10,26,22,11,23,5,4,6,12,13,7,27,28,31,30,29,32,33,34/E:(1,2)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;;;s14;s15;s16;s17;s6s14s15;s16s17;;;s13;s3d7;s6s7;s10s12s23;s18s19s26;s13s24s25;d12;d13;s20s21;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;/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;.0027,2.7592,0;-.0017,3.7592,0;1.7378,2.7618,0;.868,2.2579,0;.8681,4.2631,0;7.3603,2.0715,0;5.2242,-.8492,0;4.1102,.4809,0;3.8953,5.4136,0;3.5981,3.7042,0;5.9948,-.2037,0;4.8808,1.1264,0;4.8856,5.2414,0;4.5885,3.532,0;4.2858,-.5035,0;3.2565,4.6441,0;6.2482,3.3993,0;7.9542,3.6986,0;6.5937,1.4294,0;.868,-1.5037,0;2.6938,-1.3184,0;1.7423,3.7669,0;5.827,.7873,0;7.1875,3.0565,0;.8637,5.263,0;8.2997,1.7286,0;5.2372,4.2998,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;-.43,2.5085,0;-.4354,4.0079,0;2.1704,2.5111,0;4.973,-1.2815,0;5.6066,-1.1713,0;3.8602,.9139,0;3.6405,.3095,0;3.4612,5.6617,0;4.0647,5.884,0;3.5988,3.2042,0;3.1058,3.6171,0;6.2436,-.6375,0;6.4655,-.035,0;5.1295,1.5601,0;4.4974,1.4474,0;4.8834,5.7414,0;5.3775,5.3314,0;5.0211,3.2814,0;4.4177,3.0621,0;4.1981,-.9958,0;2.9339,5.026,0;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;2.8483,-1.7939,0;
Duplicates	CHEMBL5192909_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192909_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192909_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192909_p0.sdf