CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198663 (2541589)

Formula C₂₉H₃₆N₈O₄

MW 560.65

InChIKey NFRGSPQEIRTLEG-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.59

logP 3.1888

PSA 129.98

MR 157.2

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.7995

PM7_Total_Energy_ev -6716.60866

PM7_Electronic_Energy_ev -70543.7407

PM7_Dipole_Debye 5.6751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.912

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 530.5

PM7_COSMO_Volue_cubic_ang 682.21

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 7.912

PM7_Energy_Gap_ev 7.189

PM7_Global_Hardness_ev 3.5945

PM7_Global_Softness_ev 0.2782028098483795

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -0.898625

PM7_Electrophilicity_ev 2.5929623382946168

OPENEYE_Name 3-[2-(dimethylamino)-4-pyridyl]-7-[ethyl(tetrahydropyran-4-yl)amino]-~{N}-[(4-methoxy-6-methyl-2-oxo-1~{H}-pyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

SMILES c1cnc(cc1c2cnn3c2nc(cc3N(C4CCOCC4)CC)C(=O)NCc5c(cc([nH]c5=O)C)OC)N(C)C

Canonical_SMILES CCN(c1cc(nc2n1ncc2c1ccnc(c1)N(C)C)C(=O)NCc1c(OC)cc([nH]c1=O)C)C1CCOCC1

InChI 1/C29H36N8O4/c1-6-36(20-8-11-41-12-9-20)26-15-23(29(39)31-16-22-24(40-5)13-18(2)33-28(22)38)34-27-21(17-32-37(26)27)19-7-10-30-25(14-19)35(3)4/h7,10,13-15,17,20H,6,8-9,11-12,16H2,1-5H3,(H,31,39)(H,33,38)/f/h31,33H

InChI_3D 1S/C29H36N8O4/c1-6-36(20-8-11-41-12-9-20)26-15-23(29(39)31-16-22-24(40-5)13-18(2)33-28(22)38)34-27-21(17-32-37(26)27)19-7-10-30-25(14-19)35(3)4/h7,10,13-15,17,20H,6,8-9,11-12,16H2,1-5H3,(H,31,39)(H,33,38)

AuxInfo 1/1/N:24,23,25,26,27,29,1,18,19,3,20,21,9,2,10,28,4,13,5,22,6,11,15,12,7,14,8,16,17,30,35,31,34,32,36,37,33,38,39,41,40/E:(3,4)(8,9)(11,12)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d2;s4s5;s2;d6;;;;s9d11;d9;d10;s10;s11;s15;;;s18;s19;s18s19;s13;;;;;s11;s24;s3d7;d4;s8d15;s8s14s31;s13s16;s17s28;s7s25s26;s14s22s29;d16;d17;s20s21;s12s27;s1;s2;s3;s4;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;/rC:3.9815,-2.4746,0;2.3314,-3.0107,0;4.2921,-3.4306,0;3.2858,-.5036,0;3.0028,-2.2695,0;2.6938,-1.3184,0;2.642,-3.9667,0;1.736,-1.0071,0;-5.1977,-2.0106,0;;-3.4627,-2.0107,0;-4.3302,-1.5131,0;-5.1977,-3.0158,0;.868,.5079,0;0,-1.0058,0;-3.4627,-3.0159,0;-.8653,-1.507,0;-1.633,2.5527,0;-.0033,3.1477,0;-1.9778,3.497,0;-.348,4.092,0;-.6475,2.3829,0;-6.0653,-3.5132,0;2.6001,2.5079,0;2.2768,-5.6598,0;.9931,-4.497,0;-5.1961,-.0131,0;-2.5974,-1.5094,0;1.734,2.0079,0;3.6239,-4.1815,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-4.3303,-3.5235,0;-1.732,-1.0082,0;1.9706,-4.7078,0;.868,1.5079,0;-2.5953,-3.5133,0;-.8639,-2.507,0;-1.337,4.2714,0;-4.3301,-.5131,0;4.3156,-2.1026,0;1.8425,-2.906,0;4.7815,-3.5332,0;3.7858,-.5036,0;-5.6303,-1.7599,0;-.4337,.2487,0;-1.6316,2.0527,0;-2.1253,2.465,0;.4298,3.3977,0;.3178,2.7644,0;-2.41,3.2457,0;-2.301,3.8784,0;-.3465,4.592,0;.1445,4.1783,0;-.8176,1.9127,0;-6.314,-3.0794,0;-5.8166,-3.9469,0;-6.499,-3.7619,0;2.3501,2.9409,0;2.8501,2.0749,0;3.0331,2.7579,0;1.8008,-5.8129,0;2.7528,-5.5067,0;2.4299,-6.1358,0;.8877,-4.9857,0;1.0986,-4.0082,0;.5044,-4.3915,0;-5.4461,-.4461,0;-4.9461,.4199,0;-5.6291,.237,0;-2.3468,-1.9421,0;-2.848,-1.0768,0;1.984,1.5749,0;1.484,2.4409,0;-4.3303,-4.0235,0;-1.7328,-.5082,0;

Duplicates CHEMBL5198663

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198663.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198663.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198663.sdf

Formula	C₂₉H₃₆N₈O₄
MW	560.65
InChIKey	NFRGSPQEIRTLEG-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.59
logP	3.1888
PSA	129.98
MR	157.2
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.7995
PM7_Total_Energy_ev	-6716.60866
PM7_Electronic_Energy_ev	-70543.7407
PM7_Dipole_Debye	5.6751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.912
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	530.5
PM7_COSMO_Volue_cubic_ang	682.21
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	7.912
PM7_Energy_Gap_ev	7.189
PM7_Global_Hardness_ev	3.5945
PM7_Global_Softness_ev	0.2782028098483795
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-0.898625
PM7_Electrophilicity_ev	2.5929623382946168
OPENEYE_Name	3-[2-(dimethylamino)-4-pyridyl]-7-[ethyl(tetrahydropyran-4-yl)amino]-~{N}-[(4-methoxy-6-methyl-2-oxo-1~{H}-pyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILES	c1cnc(cc1c2cnn3c2nc(cc3N(C4CCOCC4)CC)C(=O)NCc5c(cc([nH]c5=O)C)OC)N(C)C
Canonical_SMILES	CCN(c1cc(nc2n1ncc2c1ccnc(c1)N(C)C)C(=O)NCc1c(OC)cc([nH]c1=O)C)C1CCOCC1
InChI	1/C29H36N8O4/c1-6-36(20-8-11-41-12-9-20)26-15-23(29(39)31-16-22-24(40-5)13-18(2)33-28(22)38)34-27-21(17-32-37(26)27)19-7-10-30-25(14-19)35(3)4/h7,10,13-15,17,20H,6,8-9,11-12,16H2,1-5H3,(H,31,39)(H,33,38)/f/h31,33H
InChI_3D	1S/C29H36N8O4/c1-6-36(20-8-11-41-12-9-20)26-15-23(29(39)31-16-22-24(40-5)13-18(2)33-28(22)38)34-27-21(17-32-37(26)27)19-7-10-30-25(14-19)35(3)4/h7,10,13-15,17,20H,6,8-9,11-12,16H2,1-5H3,(H,31,39)(H,33,38)
AuxInfo	1/1/N:24,23,25,26,27,29,1,18,19,3,20,21,9,2,10,28,4,13,5,22,6,11,15,12,7,14,8,16,17,30,35,31,34,32,36,37,33,38,39,41,40/E:(3,4)(8,9)(11,12)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d2;s4s5;s2;d6;;;;s9d11;d9;d10;s10;s11;s15;;;s18;s19;s18s19;s13;;;;;s11;s24;s3d7;d4;s8d15;s8s14s31;s13s16;s17s28;s7s25s26;s14s22s29;d16;d17;s20s21;s12s27;s1;s2;s3;s4;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;/rC:3.9815,-2.4746,0;2.3314,-3.0107,0;4.2921,-3.4306,0;3.2858,-.5036,0;3.0028,-2.2695,0;2.6938,-1.3184,0;2.642,-3.9667,0;1.736,-1.0071,0;-5.1977,-2.0106,0;;-3.4627,-2.0107,0;-4.3302,-1.5131,0;-5.1977,-3.0158,0;.868,.5079,0;0,-1.0058,0;-3.4627,-3.0159,0;-.8653,-1.507,0;-1.633,2.5527,0;-.0033,3.1477,0;-1.9778,3.497,0;-.348,4.092,0;-.6475,2.3829,0;-6.0653,-3.5132,0;2.6001,2.5079,0;2.2768,-5.6598,0;.9931,-4.497,0;-5.1961,-.0131,0;-2.5974,-1.5094,0;1.734,2.0079,0;3.6239,-4.1815,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-4.3303,-3.5235,0;-1.732,-1.0082,0;1.9706,-4.7078,0;.868,1.5079,0;-2.5953,-3.5133,0;-.8639,-2.507,0;-1.337,4.2714,0;-4.3301,-.5131,0;4.3156,-2.1026,0;1.8425,-2.906,0;4.7815,-3.5332,0;3.7858,-.5036,0;-5.6303,-1.7599,0;-.4337,.2487,0;-1.6316,2.0527,0;-2.1253,2.465,0;.4298,3.3977,0;.3178,2.7644,0;-2.41,3.2457,0;-2.301,3.8784,0;-.3465,4.592,0;.1445,4.1783,0;-.8176,1.9127,0;-6.314,-3.0794,0;-5.8166,-3.9469,0;-6.499,-3.7619,0;2.3501,2.9409,0;2.8501,2.0749,0;3.0331,2.7579,0;1.8008,-5.8129,0;2.7528,-5.5067,0;2.4299,-6.1358,0;.8877,-4.9857,0;1.0986,-4.0082,0;.5044,-4.3915,0;-5.4461,-.4461,0;-4.9461,.4199,0;-5.6291,.237,0;-2.3468,-1.9421,0;-2.848,-1.0768,0;1.984,1.5749,0;1.484,2.4409,0;-4.3303,-4.0235,0;-1.7328,-.5082,0;
Duplicates	CHEMBL5198663
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198663.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198663.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198663.sdf