CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199944 (2542938)

Formula C₂₁H₂₁N₇O₂

MW 403.44

InChIKey WCGYPEYBFBDXSF-AWHHBVKZNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

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 1.56

logP 3.2329

PSA 110.61

MR 113.961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.43866

PM7_Total_Energy_ev -4754.90247

PM7_Electronic_Energy_ev -38326.01892

PM7_Dipole_Debye 4.71098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 426.85

PM7_COSMO_Volue_cubic_ang 467.92

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 2.721487609689779

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

SMILES c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)c4cnc([nH]c4=O)NCC

Canonical_SMILES CCNc1ncc(c(=O)[nH]1)c1ccc(c(n1)C)Oc1ccnc(c1)c1cnn(c1)C

InChI 1/C21H21N7O2/c1-4-22-21-24-11-16(20(29)27-21)17-5-6-19(13(2)26-17)30-15-7-8-23-18(9-15)14-10-25-28(3)12-14/h5-12H,4H2,1-3H3,(H2,22,24,27,29)/f/h22,27H

InChI_3D 1S/C21H21N7O2/c1-4-22-21-24-11-16(20(29)27-21)17-5-6-19(13(2)26-17)30-15-7-8-23-18(9-15)14-10-25-28(3)12-14/h5-12H,4H2,1-3H3,(H2,22,24,27,29)

AuxInfo 1/1/N:19,18,20,21,2,1,3,5,4,6,14,7,13,8,10,15,12,11,9,16,17,28,22,25,23,24,27,26,29,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;s2;d9;;s12d14;s15;;s13;;;s19;s5d11;d6;d12s13;s14d17;s7s20s23;s16s17;s17s21;d16;s9s10;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s28;/rC:;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;1.5106,-2.8811,0;4.2197,-4.3765,0;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;.8675,1.5027,0;-2.6002,1.4988,0;-1.735,2.0001,0;-1.7394,3.0052,0;-3.4741,2.9977,0;2.3856,2.3732,0;-4.3582,5.4914,0;6.6937,-3.6113,0;-4.351,4.4914,0;2.3774,-3.3901,0;5.1976,-4.5877,0;0,2.0104,0;-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;5.1305,-2.4856,0;-2.5981,.9988,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-3.8582,5.495,0;-4.8582,5.4878,0;-4.3618,5.9914,0;6.6407,-3.1141,0;6.7468,-4.1085,0;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 CHEMBL5199944

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199944.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199944.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199944.sdf

Formula	C₂₁H₂₁N₇O₂
MW	403.44
InChIKey	WCGYPEYBFBDXSF-AWHHBVKZNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
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	1.56
logP	3.2329
PSA	110.61
MR	113.961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.43866
PM7_Total_Energy_ev	-4754.90247
PM7_Electronic_Energy_ev	-38326.01892
PM7_Dipole_Debye	4.71098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	426.85
PM7_COSMO_Volue_cubic_ang	467.92
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	2.721487609689779
OPENEYE_Name	2-(ethylamino)-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]-1~{H}-pyrimidin-6-one
SMILES	c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)c4cnc([nH]c4=O)NCC
Canonical_SMILES	CCNc1ncc(c(=O)[nH]1)c1ccc(c(n1)C)Oc1ccnc(c1)c1cnn(c1)C
InChI	1/C21H21N7O2/c1-4-22-21-24-11-16(20(29)27-21)17-5-6-19(13(2)26-17)30-15-7-8-23-18(9-15)14-10-25-28(3)12-14/h5-12H,4H2,1-3H3,(H2,22,24,27,29)/f/h22,27H
InChI_3D	1S/C21H21N7O2/c1-4-22-21-24-11-16(20(29)27-21)17-5-6-19(13(2)26-17)30-15-7-8-23-18(9-15)14-10-25-28(3)12-14/h5-12H,4H2,1-3H3,(H2,22,24,27,29)
AuxInfo	1/1/N:19,18,20,21,2,1,3,5,4,6,14,7,13,8,10,15,12,11,9,16,17,28,22,25,23,24,27,26,29,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;s2;d9;;s12d14;s15;;s13;;;s19;s5d11;d6;d12s13;s14d17;s7s20s23;s16s17;s17s21;d16;s9s10;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s28;/rC:;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;1.5106,-2.8811,0;4.2197,-4.3765,0;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;.8675,1.5027,0;-2.6002,1.4988,0;-1.735,2.0001,0;-1.7394,3.0052,0;-3.4741,2.9977,0;2.3856,2.3732,0;-4.3582,5.4914,0;6.6937,-3.6113,0;-4.351,4.4914,0;2.3774,-3.3901,0;5.1976,-4.5877,0;0,2.0104,0;-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;5.1305,-2.4856,0;-2.5981,.9988,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-3.8582,5.495,0;-4.8582,5.4878,0;-4.3618,5.9914,0;6.6407,-3.1141,0;6.7468,-4.1085,0;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	CHEMBL5199944
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199944.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199944.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199944.sdf