CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188672_p0 (2530660)

Formula C₂₆H₂₉N₅O₂

MW 443.55

InChIKey PGNDSJPDAZUCQB-IGBJZSFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.6069

PSA 86.36

MR 135.258

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.15571

PM7_Total_Energy_ev -5106.58107

PM7_Electronic_Energy_ev -46485.68512

PM7_Dipole_Debye 2.29738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.316

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 470.85

PM7_COSMO_Volue_cubic_ang 556.08

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 8.316

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 2.7235206403810532

OPENEYE_Name ~{N}-[4-[3-anilino-5-(methylcarbamoyl)phenyl]-2-pyridyl]-1-methyl-piperidine-4-carboxamide

SMILES c1ccc(cc1)Nc2cc(cc(c2)C(=O)NC)c3ccnc(c3)NC(=O)C4CCN(CC4)C

Canonical_SMILES CNC(=O)c1cc(Nc2ccccc2)cc(c1)c1ccnc(c1)NC(=O)C1CCN(CC1)C

InChI 1/C26H29N5O2/c1-27-25(32)21-14-20(15-23(16-21)29-22-6-4-3-5-7-22)19-8-11-28-24(17-19)30-26(33)18-9-12-31(2)13-10-18/h3-8,11,14-18,29H,9-10,12-13H2,1-2H3,(H,27,32)(H,28,30,33)/f/h27,30H

InChI_3D 1S/C26H29N5O2/c1-27-25(32)21-14-20(15-23(16-21)29-22-6-4-3-5-7-22)19-8-11-28-24(17-19)30-26(33)18-9-12-31(2)13-10-18/h3-8,11,14-18,29H,9-10,12-13H2,1-2H3,(H,27,32)(H,28,30,33)

AuxInfo 1/1/N:26,25,1,2,3,4,5,6,20,21,11,22,23,7,8,10,9,24,12,13,14,15,16,17,18,19,31,27,29,30,28,32,33/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d6;s6d9;d7s8s12;s7d10;d4s5;d8s10;s9;s14;;;;s20;s21;s19s20s21;;;s11d17;s22s23s25;s15s16;s17s19;s18s26;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s29;s30;s31;/rC:-1.7341,-6.7707,0;-.8673,-6.2719,0;-2.6023,-6.2744,0;-.8688,-5.2667,0;-2.6038,-5.2692,0;-.8675,.4975,0;.8653,-1.5013,0;-.8698,-1.5039,0;.8675,.4975,0;-.0001,-3.0052,0;-.8675,1.5027,0;;0,-1,0;.8697,-2.5013,0;-1.737,-4.7603,0;-.8743,-2.509,0;.8675,1.5027,0;2.3878,-3.3719,0;1.7379,3.0001,0;4.2421,4.0376,0;2.614,4.6374,0;4.5896,4.9808,0;2.9615,5.5806,0;3.2561,3.8707,0;4.2968,6.6955,0;1.5261,-4.8744,0;0,2.0104,0;3.9511,5.7571,0;-1.7396,-3.0103,0;1.735,2.0001,0;2.3907,-4.3719,0;3.2523,-2.8694,0;.8734,3.5027,0;-1.7334,-7.2706,0;-.4343,-6.5219,0;-3.0346,-6.5257,0;-.4354,-5.0173,0;-3.0379,-5.0211,0;-1.3001,.2469,0;1.298,-1.2506,0;-1.3024,-1.2532,0;1.3001,.2469,0;.0021,-3.5052,0;-1.3012,1.7514,0;4.2391,3.5376,0;4.734,3.9484,0;2.1818,4.8887,0;2.2919,4.255,0;5.0211,4.7283,0;4.914,5.3613,0;2.9615,6.0806,0;2.4693,5.6684,0;3.4248,3.4,0;4.7659,6.5226,0;3.8276,6.8683,0;4.4696,7.1646,0;1.7773,-5.3067,0;1.2748,-4.4421,0;1.0938,-5.1257,0;-2.1729,-2.7609,0;2.1673,1.7489,0;2.8244,-4.6206,0;

Duplicates CHEMBL5188672_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188672_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188672_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188672_p0.sdf

Formula	C₂₆H₂₉N₅O₂
MW	443.55
InChIKey	PGNDSJPDAZUCQB-IGBJZSFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.6069
PSA	86.36
MR	135.258
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.15571
PM7_Total_Energy_ev	-5106.58107
PM7_Electronic_Energy_ev	-46485.68512
PM7_Dipole_Debye	2.29738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.316
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	470.85
PM7_COSMO_Volue_cubic_ang	556.08
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	8.316
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	2.7235206403810532
OPENEYE_Name	~{N}-[4-[3-anilino-5-(methylcarbamoyl)phenyl]-2-pyridyl]-1-methyl-piperidine-4-carboxamide
SMILES	c1ccc(cc1)Nc2cc(cc(c2)C(=O)NC)c3ccnc(c3)NC(=O)C4CCN(CC4)C
Canonical_SMILES	CNC(=O)c1cc(Nc2ccccc2)cc(c1)c1ccnc(c1)NC(=O)C1CCN(CC1)C
InChI	1/C26H29N5O2/c1-27-25(32)21-14-20(15-23(16-21)29-22-6-4-3-5-7-22)19-8-11-28-24(17-19)30-26(33)18-9-12-31(2)13-10-18/h3-8,11,14-18,29H,9-10,12-13H2,1-2H3,(H,27,32)(H,28,30,33)/f/h27,30H
InChI_3D	1S/C26H29N5O2/c1-27-25(32)21-14-20(15-23(16-21)29-22-6-4-3-5-7-22)19-8-11-28-24(17-19)30-26(33)18-9-12-31(2)13-10-18/h3-8,11,14-18,29H,9-10,12-13H2,1-2H3,(H,27,32)(H,28,30,33)
AuxInfo	1/1/N:26,25,1,2,3,4,5,6,20,21,11,22,23,7,8,10,9,24,12,13,14,15,16,17,18,19,31,27,29,30,28,32,33/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d6;s6d9;d7s8s12;s7d10;d4s5;d8s10;s9;s14;;;;s20;s21;s19s20s21;;;s11d17;s22s23s25;s15s16;s17s19;s18s26;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s29;s30;s31;/rC:-1.7341,-6.7707,0;-.8673,-6.2719,0;-2.6023,-6.2744,0;-.8688,-5.2667,0;-2.6038,-5.2692,0;-.8675,.4975,0;.8653,-1.5013,0;-.8698,-1.5039,0;.8675,.4975,0;-.0001,-3.0052,0;-.8675,1.5027,0;;0,-1,0;.8697,-2.5013,0;-1.737,-4.7603,0;-.8743,-2.509,0;.8675,1.5027,0;2.3878,-3.3719,0;1.7379,3.0001,0;4.2421,4.0376,0;2.614,4.6374,0;4.5896,4.9808,0;2.9615,5.5806,0;3.2561,3.8707,0;4.2968,6.6955,0;1.5261,-4.8744,0;0,2.0104,0;3.9511,5.7571,0;-1.7396,-3.0103,0;1.735,2.0001,0;2.3907,-4.3719,0;3.2523,-2.8694,0;.8734,3.5027,0;-1.7334,-7.2706,0;-.4343,-6.5219,0;-3.0346,-6.5257,0;-.4354,-5.0173,0;-3.0379,-5.0211,0;-1.3001,.2469,0;1.298,-1.2506,0;-1.3024,-1.2532,0;1.3001,.2469,0;.0021,-3.5052,0;-1.3012,1.7514,0;4.2391,3.5376,0;4.734,3.9484,0;2.1818,4.8887,0;2.2919,4.255,0;5.0211,4.7283,0;4.914,5.3613,0;2.9615,6.0806,0;2.4693,5.6684,0;3.4248,3.4,0;4.7659,6.5226,0;3.8276,6.8683,0;4.4696,7.1646,0;1.7773,-5.3067,0;1.2748,-4.4421,0;1.0938,-5.1257,0;-2.1729,-2.7609,0;2.1673,1.7489,0;2.8244,-4.6206,0;
Duplicates	CHEMBL5188672_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188672_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188672_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188672_p0.sdf