CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197156 (2540006)

Formula C₂₀H₁₉N₇O₂

MW 389.42

InChIKey GTWNQGXKDRADED-MRPQGQGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.9245

PSA 110.61

MR 108.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.69055

PM7_Total_Energy_ev -4604.75188

PM7_Electronic_Energy_ev -35705.4519

PM7_Dipole_Debye 4.80963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 411.12

PM7_COSMO_Volue_cubic_ang 444.92

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 2.7673334562438545

OPENEYE_Name 2-(ethylamino)-5-[5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]-1~{H}-pyrimidin-6-one

SMILES c1cc(ncc1Oc2ccnc(c2)c3cnn(c3)C)c4cnc([nH]c4=O)NCC

Canonical_SMILES CCNc1ncc(c(=O)[nH]1)c1ccc(cn1)Oc1ccnc(c1)c1cnn(c1)C

InChI 1/C20H19N7O2/c1-3-21-20-24-11-16(19(28)26-20)17-5-4-15(10-23-17)29-14-6-7-22-18(8-14)13-9-25-27(2)12-13/h4-12H,3H2,1-2H3,(H2,21,24,26,28)/f/h21,26H

InChI_3D 1S/C20H19N7O2/c1-3-21-20-24-11-16(19(28)26-20)17-5-4-15(10-23-17)29-14-6-7-22-18(8-14)13-9-25-27(2)12-13/h4-12H,3H2,1-2H3,(H2,21,24,26,28)

AuxInfo 1/1/N:18,19,20,1,2,3,5,4,6,7,14,8,9,11,10,15,13,12,16,17,27,21,22,24,23,26,25,28,29/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;;s6d8;s1d7;s3d4;s4s9;s2;;s13d14;s15;;;;s18;s5d12;s7d13;d6;s14d17;s8s19s23;s16s17;s17s20;d16;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s18;s19;s19;s19;s20;s20;s26;s27;/rC:;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;1.5106,-2.8811,0;4.2197,-4.3765,0;.8675,1.5027,0;5.0273,-2.9748,0;4.1124,-3.3824,0;.8675,.4975,0;2.3803,-1.3797,0;3.2456,-2.8837,0;-.8675,1.5027,0;-2.6002,1.4988,0;-1.735,2.0001,0;-1.7394,3.0052,0;-3.4741,2.9977,0;-4.3582,5.4914,0;6.6937,-3.6113,0;-4.351,4.4914,0;2.3774,-3.3901,0;0,2.0104,0;5.1976,-4.5877,0;-3.4698,1.9926,0;5.6994,-3.7174,0;-2.6089,3.509,0;-4.3438,3.4914,0;-.874,3.5065,0;2.3818,-.3797,0;0,-.5,0;-1.3001,.2469,0;1.0798,-1.6247,0;3.6801,-1.6285,0;1.0765,-3.1292,0;3.8481,-4.711,0;1.3012,1.7514,0;5.1305,-2.4856,0;-2.5981,.9988,0;-3.8582,5.495,0;-4.8582,5.4878,0;-4.3618,5.9914,0;6.7468,-4.1085,0;6.6407,-3.1141,0;7.1909,-3.5582,0;-4.851,4.4878,0;-3.851,4.495,0;-2.6111,4.009,0;-4.7749,3.2383,0;

Duplicates CHEMBL5197156

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197156.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197156.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197156.sdf

Formula	C₂₀H₁₉N₇O₂
MW	389.42
InChIKey	GTWNQGXKDRADED-MRPQGQGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.9245
PSA	110.61
MR	108.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.69055
PM7_Total_Energy_ev	-4604.75188
PM7_Electronic_Energy_ev	-35705.4519
PM7_Dipole_Debye	4.80963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	411.12
PM7_COSMO_Volue_cubic_ang	444.92
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	2.7673334562438545
OPENEYE_Name	2-(ethylamino)-5-[5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]-1~{H}-pyrimidin-6-one
SMILES	c1cc(ncc1Oc2ccnc(c2)c3cnn(c3)C)c4cnc([nH]c4=O)NCC
Canonical_SMILES	CCNc1ncc(c(=O)[nH]1)c1ccc(cn1)Oc1ccnc(c1)c1cnn(c1)C
InChI	1/C20H19N7O2/c1-3-21-20-24-11-16(19(28)26-20)17-5-4-15(10-23-17)29-14-6-7-22-18(8-14)13-9-25-27(2)12-13/h4-12H,3H2,1-2H3,(H2,21,24,26,28)/f/h21,26H
InChI_3D	1S/C20H19N7O2/c1-3-21-20-24-11-16(19(28)26-20)17-5-4-15(10-23-17)29-14-6-7-22-18(8-14)13-9-25-27(2)12-13/h4-12H,3H2,1-2H3,(H2,21,24,26,28)
AuxInfo	1/1/N:18,19,20,1,2,3,5,4,6,7,14,8,9,11,10,15,13,12,16,17,27,21,22,24,23,26,25,28,29/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;;s6d8;s1d7;s3d4;s4s9;s2;;s13d14;s15;;;;s18;s5d12;s7d13;d6;s14d17;s8s19s23;s16s17;s17s20;d16;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s18;s19;s19;s19;s20;s20;s26;s27;/rC:;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;1.5106,-2.8811,0;4.2197,-4.3765,0;.8675,1.5027,0;5.0273,-2.9748,0;4.1124,-3.3824,0;.8675,.4975,0;2.3803,-1.3797,0;3.2456,-2.8837,0;-.8675,1.5027,0;-2.6002,1.4988,0;-1.735,2.0001,0;-1.7394,3.0052,0;-3.4741,2.9977,0;-4.3582,5.4914,0;6.6937,-3.6113,0;-4.351,4.4914,0;2.3774,-3.3901,0;0,2.0104,0;5.1976,-4.5877,0;-3.4698,1.9926,0;5.6994,-3.7174,0;-2.6089,3.509,0;-4.3438,3.4914,0;-.874,3.5065,0;2.3818,-.3797,0;0,-.5,0;-1.3001,.2469,0;1.0798,-1.6247,0;3.6801,-1.6285,0;1.0765,-3.1292,0;3.8481,-4.711,0;1.3012,1.7514,0;5.1305,-2.4856,0;-2.5981,.9988,0;-3.8582,5.495,0;-4.8582,5.4878,0;-4.3618,5.9914,0;6.7468,-4.1085,0;6.6407,-3.1141,0;7.1909,-3.5582,0;-4.851,4.4878,0;-3.851,4.495,0;-2.6111,4.009,0;-4.7749,3.2383,0;
Duplicates	CHEMBL5197156
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197156.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197156.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197156.sdf