CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198072_p0 (2540984)

Formula C₁₉H₂₂N₆O₂

MW 366.42

InChIKey LCKFRXLDDGHRAM-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

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 0.24

logP 1.3862

PSA 95.91

MR 105.944

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.55046

PM7_Total_Energy_ev -4338.03733

PM7_Electronic_Energy_ev -34350.54881

PM7_Dipole_Debye 4.37944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 385.67

PM7_COSMO_Volue_cubic_ang 428.51

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 3.3462272282076397

OPENEYE_Name (7~{S})-7-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]-~{N}-methyl-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazine-3-carboxamide

SMILES c1c(cnc2c1[nH]c(=O)c(c2)CC)CN3Cc4cnc(n4CC3)C(=O)NC

Canonical_SMILES CNC(=O)c1ncc2n1CCN(C2)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC

InChI 1/C19H22N6O2/c1-3-13-7-15-16(23-18(13)26)6-12(8-21-15)10-24-4-5-25-14(11-24)9-22-17(25)19(27)20-2/h6-9H,3-5,10-11H2,1-2H3,(H,20,27)(H,23,26)/f/h20,23H

InChI_3D 1S/C19H22N6O2/c1-3-13-7-15-16(23-18(13)26)6-12(8-21-15)10-24-4-5-25-14(11-24)9-22-17(25)19(27)20-2/h6-9H,3-5,10-11H2,1-2H3,(H,20,27)(H,23,26)

AuxInfo 1/1/N:16,17,19,15,14,1,9,2,3,18,13,4,10,7,6,5,8,11,12,25,20,21,23,24,22,26,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d5;d3;;s6;d9;s10;s8;s7;;s14;;;s4;s10s16;d2s6;s3d8;s7s8s14;s5s11;s13s15s18;s12s17;d11;d12;s1;s2;s3;s9;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s25;/rC:.8707,.5096,0;0,-1.0089,0;-2.8151,3.4824,0;;1.7414,0,0;1.7371,-1.0089,0;-2.6042,2.4976,0;-4.2249,2.6655,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-5.2027,2.4561,0;-1.7394,1.9955,0;-3.4799,.987,0;-2.6053,.4906,0;5.2069,-2.0259,0;-6.4881,1.2952,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-3.8169,3.5861,0;-3.4756,1.9927,0;2.6125,.5036,0;-1.735,.9949,0;-5.5103,1.5046,0;4.3535,.4879,0;-5.873,3.1982,0;.8707,1.0096,0;-.4326,-1.2595,0;-2.4811,3.8545,0;2.6011,-2.0142,0;-1.5683,2.4653,0;-1.2468,1.9097,0;-3.6493,.5166,0;-3.9723,1.074,0;-2.2825,.1087,0;-2.9246,.1058,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-6.3834,.8062,0;-6.5928,1.7841,0;-6.977,1.1905,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-5.1752,1.1335,0;

Duplicates CHEMBL5198072_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198072_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198072_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198072_p0.sdf

Formula	C₁₉H₂₂N₆O₂
MW	366.42
InChIKey	LCKFRXLDDGHRAM-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
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	0.24
logP	1.3862
PSA	95.91
MR	105.944
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.55046
PM7_Total_Energy_ev	-4338.03733
PM7_Electronic_Energy_ev	-34350.54881
PM7_Dipole_Debye	4.37944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	385.67
PM7_COSMO_Volue_cubic_ang	428.51
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	3.3462272282076397
OPENEYE_Name	(7~{S})-7-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]-~{N}-methyl-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazine-3-carboxamide
SMILES	c1c(cnc2c1[nH]c(=O)c(c2)CC)CN3Cc4cnc(n4CC3)C(=O)NC
Canonical_SMILES	CNC(=O)c1ncc2n1CCN(C2)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC
InChI	1/C19H22N6O2/c1-3-13-7-15-16(23-18(13)26)6-12(8-21-15)10-24-4-5-25-14(11-24)9-22-17(25)19(27)20-2/h6-9H,3-5,10-11H2,1-2H3,(H,20,27)(H,23,26)/f/h20,23H
InChI_3D	1S/C19H22N6O2/c1-3-13-7-15-16(23-18(13)26)6-12(8-21-15)10-24-4-5-25-14(11-24)9-22-17(25)19(27)20-2/h6-9H,3-5,10-11H2,1-2H3,(H,20,27)(H,23,26)
AuxInfo	1/1/N:16,17,19,15,14,1,9,2,3,18,13,4,10,7,6,5,8,11,12,25,20,21,23,24,22,26,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d5;d3;;s6;d9;s10;s8;s7;;s14;;;s4;s10s16;d2s6;s3d8;s7s8s14;s5s11;s13s15s18;s12s17;d11;d12;s1;s2;s3;s9;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s25;/rC:.8707,.5096,0;0,-1.0089,0;-2.8151,3.4824,0;;1.7414,0,0;1.7371,-1.0089,0;-2.6042,2.4976,0;-4.2249,2.6655,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-5.2027,2.4561,0;-1.7394,1.9955,0;-3.4799,.987,0;-2.6053,.4906,0;5.2069,-2.0259,0;-6.4881,1.2952,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-3.8169,3.5861,0;-3.4756,1.9927,0;2.6125,.5036,0;-1.735,.9949,0;-5.5103,1.5046,0;4.3535,.4879,0;-5.873,3.1982,0;.8707,1.0096,0;-.4326,-1.2595,0;-2.4811,3.8545,0;2.6011,-2.0142,0;-1.5683,2.4653,0;-1.2468,1.9097,0;-3.6493,.5166,0;-3.9723,1.074,0;-2.2825,.1087,0;-2.9246,.1058,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-6.3834,.8062,0;-6.5928,1.7841,0;-6.977,1.1905,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-5.1752,1.1335,0;
Duplicates	CHEMBL5198072_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198072_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198072_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198072_p0.sdf