CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191668 (2534003)

Formula C₂₅H₂₆N₄O₃

MW 430.51

InChIKey FHFQXWQTCMHWQI-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 1

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 2.75

logP 5.0347

PSA 92.35

MR 126.041

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.31793

PM7_Total_Energy_ev -5052.68872

PM7_Electronic_Energy_ev -44130.07202

PM7_Dipole_Debye 3.9652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.267

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 451.33

PM7_COSMO_Volue_cubic_ang 522.55

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.267

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 2.6311430076376086

OPENEYE_Name ~{N}-[4-(3-acetamido-5-anilino-phenyl)-2-pyridyl]tetrahydropyran-4-carboxamide

SMILES c1ccc(cc1)Nc2cc(cc(c2)NC(=O)C)c3ccnc(c3)NC(=O)C4CCOCC4

Canonical_SMILES CC(=O)Nc1cc(Nc2ccccc2)cc(c1)c1ccnc(c1)NC(=O)C1CCOCC1

InChI 1/C25H26N4O3/c1-17(30)27-22-13-20(14-23(16-22)28-21-5-3-2-4-6-21)19-7-10-26-24(15-19)29-25(31)18-8-11-32-12-9-18/h2-7,10,13-16,18,28H,8-9,11-12H2,1H3,(H,27,30)(H,26,29,31)/f/h27,29H

InChI_3D 1S/C25H26N4O3/c1-17(30)27-22-13-20(14-23(16-22)28-21-5-3-2-4-6-21)19-7-10-26-24(15-19)29-25(31)18-8-11-32-12-9-18/h2-7,10,13-16,18,28H,8-9,11-12H2,1H3,(H,27,30)(H,26,29,31)

AuxInfo 1/1/N:25,1,2,3,4,5,6,20,21,11,22,23,8,7,9,10,19,24,12,13,14,16,15,17,18,26,28,27,29,31,30,32/E:(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d6;s6d9;d7s8s12;d4s5;s7d10;d8s10;s9;;;;;s20;s21;s18s20s21;s19;s11d17;s14s15;s16s19;s17s18;d18;d19;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s27;s28;s29;/rC:4.9883,-1.1091,0;4.1222,-.6091,0;4.9941,-2.1091,0;3.2532,-1.1142,0;4.125,-2.6143,0;-.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;3.2502,-2.1194,0;.8697,-2.5013,0;-.8743,-2.509,0;.8675,1.5027,0;1.7379,3.0001,0;-3.2553,-2.8875,0;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;-3.2567,-1.8875,0;0,2.0104,0;1.7372,-2.9988,0;-2.3885,-3.3862,0;1.735,2.0001,0;.8734,3.5027,0;-4.1206,-3.3887,0;3.9511,5.7571,0;5.4206,-.8579,0;4.1215,-.1091,0;5.4282,-2.3573,0;2.8202,-.8642,0;4.1279,-3.1143,0;-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;-3.7567,-1.8882,0;-2.7567,-1.8867,0;-3.2575,-1.3875,0;1.7386,-3.4988,0;-2.3878,-3.8862,0;2.1673,1.7489,0;

Duplicates CHEMBL5191668

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191668.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191668.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191668.sdf

Formula	C₂₅H₂₆N₄O₃
MW	430.51
InChIKey	FHFQXWQTCMHWQI-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	1
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	2.75
logP	5.0347
PSA	92.35
MR	126.041
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.31793
PM7_Total_Energy_ev	-5052.68872
PM7_Electronic_Energy_ev	-44130.07202
PM7_Dipole_Debye	3.9652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.267
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	451.33
PM7_COSMO_Volue_cubic_ang	522.55
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.267
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	2.6311430076376086
OPENEYE_Name	~{N}-[4-(3-acetamido-5-anilino-phenyl)-2-pyridyl]tetrahydropyran-4-carboxamide
SMILES	c1ccc(cc1)Nc2cc(cc(c2)NC(=O)C)c3ccnc(c3)NC(=O)C4CCOCC4
Canonical_SMILES	CC(=O)Nc1cc(Nc2ccccc2)cc(c1)c1ccnc(c1)NC(=O)C1CCOCC1
InChI	1/C25H26N4O3/c1-17(30)27-22-13-20(14-23(16-22)28-21-5-3-2-4-6-21)19-7-10-26-24(15-19)29-25(31)18-8-11-32-12-9-18/h2-7,10,13-16,18,28H,8-9,11-12H2,1H3,(H,27,30)(H,26,29,31)/f/h27,29H
InChI_3D	1S/C25H26N4O3/c1-17(30)27-22-13-20(14-23(16-22)28-21-5-3-2-4-6-21)19-7-10-26-24(15-19)29-25(31)18-8-11-32-12-9-18/h2-7,10,13-16,18,28H,8-9,11-12H2,1H3,(H,27,30)(H,26,29,31)
AuxInfo	1/1/N:25,1,2,3,4,5,6,20,21,11,22,23,8,7,9,10,19,24,12,13,14,16,15,17,18,26,28,27,29,31,30,32/E:(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d6;s6d9;d7s8s12;d4s5;s7d10;d8s10;s9;;;;;s20;s21;s18s20s21;s19;s11d17;s14s15;s16s19;s17s18;d18;d19;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s27;s28;s29;/rC:4.9883,-1.1091,0;4.1222,-.6091,0;4.9941,-2.1091,0;3.2532,-1.1142,0;4.125,-2.6143,0;-.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;3.2502,-2.1194,0;.8697,-2.5013,0;-.8743,-2.509,0;.8675,1.5027,0;1.7379,3.0001,0;-3.2553,-2.8875,0;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;-3.2567,-1.8875,0;0,2.0104,0;1.7372,-2.9988,0;-2.3885,-3.3862,0;1.735,2.0001,0;.8734,3.5027,0;-4.1206,-3.3887,0;3.9511,5.7571,0;5.4206,-.8579,0;4.1215,-.1091,0;5.4282,-2.3573,0;2.8202,-.8642,0;4.1279,-3.1143,0;-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;-3.7567,-1.8882,0;-2.7567,-1.8867,0;-3.2575,-1.3875,0;1.7386,-3.4988,0;-2.3878,-3.8862,0;2.1673,1.7489,0;
Duplicates	CHEMBL5191668
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191668.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191668.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191668.sdf