CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195580_p0 (2538314)

Formula C₂₂H₂₆N₆O₂

MW 406.49

InChIKey NFVDWUAJZMYDKN-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.9561

PSA 94.22

MR 123.675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.97642

PM7_Total_Energy_ev -4760.62469

PM7_Electronic_Energy_ev -39023.85371

PM7_Dipole_Debye 7.54505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 435.23

PM7_COSMO_Volue_cubic_ang 485.68

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -4.902

PM7_Electronigativity_ev 4.902

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 2.9527652985991644

OPENEYE_Name 5-[4-[(3-ethyl-2-oxo-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyrazine-2-carboxamide

SMILES c1cc(cc2c1cc(c(=O)[nH]2)CC)CN3CCN(CC3)c4cnc(cn4)C(=O)NC

Canonical_SMILES CNC(=O)c1cnc(cn1)N1CCN(CC1)Cc1ccc2c(c1)[nH]c(=O)c(c2)CC

InChI 1/C22H26N6O2/c1-3-16-11-17-5-4-15(10-18(17)26-21(16)29)14-27-6-8-28(9-7-27)20-13-24-19(12-25-20)22(30)23-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,23,30)(H,26,29)/f/h23,26H

InChI_3D 1S/C22H26N6O2/c1-3-16-11-17-5-4-15(10-18(17)26-21(16)29)14-27-6-8-28(9-7-27)20-13-24-19(12-25-20)22(30)23-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,23,30)(H,26,29)

AuxInfo 1/1/N:19,20,22,2,1,17,18,15,16,3,11,4,5,21,7,12,6,8,9,10,13,14,28,23,24,25,27,26,29,30/E:(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2d3;s3d6;d4;s5;s6;d11;s12;s9;;;s15;s16;;;s7;s12s19;d5s9;s4d10;s8s13;s10s15s16;s17s18s21;s14s20;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s28;/rC:.8707,-.4993,0;;.8707,1.5185,0;-5.2225,4.9984,0;-5.2138,2.9935,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-6.09,4.4908,0;-4.3464,3.5011,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-6.9596,4.9845,0;-2.6157,3.5087,0;-3.4787,2.0037,0;-1.7438,3.0087,0;-2.6067,1.5037,0;5.496,-.0276,0;-8.6917,4.972,0;-.8675,1.5063,0;4.9911,-.8908,0;-6.0814,3.4908,0;-4.3464,4.5061,0;2.6125,1.5125,0;-3.4789,3.0037,0;-1.735,2.0038,0;-7.822,4.4783,0;4.3535,1.4968,0;-6.9669,5.9845,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;-5.2269,5.4984,0;-5.2116,2.4935,0;2.6011,-1.0053,0;-2.9389,3.8901,0;-2.2958,3.8929,0;-3.6487,1.5335,0;-3.9712,2.09,0;-1.5751,3.4794,0;-1.2508,2.9252,0;-2.2857,1.1204,0;-2.9277,1.1204,0;5.0644,.2248,0;5.9276,-.28,0;5.7484,.404,0;-8.9385,4.5372,0;-8.4448,5.4068,0;-9.1265,5.2188,0;-1.1162,1.0726,0;-.6188,1.9401,0;5.4227,-1.1432,0;4.7387,-1.3224,0;2.614,2.0125,0;-7.8184,3.9783,0;

Duplicates CHEMBL5195580_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195580_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195580_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195580_p0.sdf

Formula	C₂₂H₂₆N₆O₂
MW	406.49
InChIKey	NFVDWUAJZMYDKN-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.9561
PSA	94.22
MR	123.675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.97642
PM7_Total_Energy_ev	-4760.62469
PM7_Electronic_Energy_ev	-39023.85371
PM7_Dipole_Debye	7.54505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	435.23
PM7_COSMO_Volue_cubic_ang	485.68
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-4.902
PM7_Electronigativity_ev	4.902
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	2.9527652985991644
OPENEYE_Name	5-[4-[(3-ethyl-2-oxo-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyrazine-2-carboxamide
SMILES	c1cc(cc2c1cc(c(=O)[nH]2)CC)CN3CCN(CC3)c4cnc(cn4)C(=O)NC
Canonical_SMILES	CNC(=O)c1cnc(cn1)N1CCN(CC1)Cc1ccc2c(c1)[nH]c(=O)c(c2)CC
InChI	1/C22H26N6O2/c1-3-16-11-17-5-4-15(10-18(17)26-21(16)29)14-27-6-8-28(9-7-27)20-13-24-19(12-25-20)22(30)23-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,23,30)(H,26,29)/f/h23,26H
InChI_3D	1S/C22H26N6O2/c1-3-16-11-17-5-4-15(10-18(17)26-21(16)29)14-27-6-8-28(9-7-27)20-13-24-19(12-25-20)22(30)23-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,23,30)(H,26,29)
AuxInfo	1/1/N:19,20,22,2,1,17,18,15,16,3,11,4,5,21,7,12,6,8,9,10,13,14,28,23,24,25,27,26,29,30/E:(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2d3;s3d6;d4;s5;s6;d11;s12;s9;;;s15;s16;;;s7;s12s19;d5s9;s4d10;s8s13;s10s15s16;s17s18s21;s14s20;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s28;/rC:.8707,-.4993,0;;.8707,1.5185,0;-5.2225,4.9984,0;-5.2138,2.9935,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-6.09,4.4908,0;-4.3464,3.5011,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-6.9596,4.9845,0;-2.6157,3.5087,0;-3.4787,2.0037,0;-1.7438,3.0087,0;-2.6067,1.5037,0;5.496,-.0276,0;-8.6917,4.972,0;-.8675,1.5063,0;4.9911,-.8908,0;-6.0814,3.4908,0;-4.3464,4.5061,0;2.6125,1.5125,0;-3.4789,3.0037,0;-1.735,2.0038,0;-7.822,4.4783,0;4.3535,1.4968,0;-6.9669,5.9845,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;-5.2269,5.4984,0;-5.2116,2.4935,0;2.6011,-1.0053,0;-2.9389,3.8901,0;-2.2958,3.8929,0;-3.6487,1.5335,0;-3.9712,2.09,0;-1.5751,3.4794,0;-1.2508,2.9252,0;-2.2857,1.1204,0;-2.9277,1.1204,0;5.0644,.2248,0;5.9276,-.28,0;5.7484,.404,0;-8.9385,4.5372,0;-8.4448,5.4068,0;-9.1265,5.2188,0;-1.1162,1.0726,0;-.6188,1.9401,0;5.4227,-1.1432,0;4.7387,-1.3224,0;2.614,2.0125,0;-7.8184,3.9783,0;
Duplicates	CHEMBL5195580_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195580_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195580_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195580_p0.sdf