CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189043 (2531076)

Formula C₂₁H₂₁N₇O₂

MW 403.44

InChIKey GGKMTJKMGZTJPH-AWHHBVKZNA-N

Entry_Date 2023-09-01

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 1.66

logP 3.3265

PSA 110.61

MR 113.566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.97812

PM7_Total_Energy_ev -4755.47742

PM7_Electronic_Energy_ev -38605.18434

PM7_Dipole_Debye 9.24999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 424.7

PM7_COSMO_Volue_cubic_ang 469.15

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 2.981180512662137

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

SMILES c1cc(nc(c1Oc2ccnc(c2)n3cc(nc3)C)C)c4cnc([nH]c4=O)NCC

Canonical_SMILES CCNc1ncc(c(=O)[nH]1)c1ccc(c(n1)C)Oc1ccnc(c1)n1cnc(c1)C

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

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

AuxInfo 1/1/N:20,18,19,21,2,1,3,5,4,14,6,7,11,12,9,15,10,8,13,16,17,28,22,25,23,24,27,26,29,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1;s3d4;s2;d6;d8;s4;;s10d14;s15;;s11;s12;;s20;s5d13;d7s11;d10s12;s14d17;s6s7s13;s16s17;s17s21;d16;s8s9;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;2.5981,-1.5025,0;.8631,-1.5,0;2.5967,-2.5077,0;-.9193,-2.5923,0;-.1178,-3.9996,0;.8675,.4975,0;1.7313,-1.0038,0;-.8675,1.5027,0;-1.5948,-3.3296,0;.8675,1.5027,0;.8617,-2.5052,0;-2.6002,1.4988,0;-1.735,2.0001,0;-1.7394,3.0052,0;-3.4741,2.9977,0;-2.5885,-3.2179,0;2.3856,2.3732,0;-4.3582,5.4914,0;-4.351,4.4914,0;1.7284,-3.0142,0;-1.0993,-4.1998,0;0,2.0104,0;-3.4698,1.9926,0;-.0065,-3.0014,0;-2.6089,3.509,0;-4.3438,3.4914,0;-.874,3.5065,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;3.0311,-1.2525,0;.4308,-1.2487,0;3.0301,-2.7571,0;-1.0205,-2.1026,0;.2513,-4.3369,0;-2.5981,.9988,0;-2.6444,-3.7148,0;-2.5327,-2.721,0;-3.0854,-3.162,0;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;-4.851,4.4878,0;-3.851,4.495,0;-2.6111,4.009,0;-4.7749,3.2383,0;

Duplicates CHEMBL5189043

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189043.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189043.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189043.sdf

Formula	C₂₁H₂₁N₇O₂
MW	403.44
InChIKey	GGKMTJKMGZTJPH-AWHHBVKZNA-N
Entry_Date	2023-09-01
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	1.66
logP	3.3265
PSA	110.61
MR	113.566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.97812
PM7_Total_Energy_ev	-4755.47742
PM7_Electronic_Energy_ev	-38605.18434
PM7_Dipole_Debye	9.24999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	424.7
PM7_COSMO_Volue_cubic_ang	469.15
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	2.981180512662137
OPENEYE_Name	2-(ethylamino)-5-[6-methyl-5-[[2-(4-methylimidazol-1-yl)-4-pyridyl]oxy]-2-pyridyl]-1~{H}-pyrimidin-6-one
SMILES	c1cc(nc(c1Oc2ccnc(c2)n3cc(nc3)C)C)c4cnc([nH]c4=O)NCC
Canonical_SMILES	CCNc1ncc(c(=O)[nH]1)c1ccc(c(n1)C)Oc1ccnc(c1)n1cnc(c1)C
InChI	1/C21H21N7O2/c1-4-22-21-24-10-16(20(29)27-21)17-5-6-18(14(3)26-17)30-15-7-8-23-19(9-15)28-11-13(2)25-12-28/h5-12H,4H2,1-3H3,(H2,22,24,27,29)/f/h22,27H
InChI_3D	1S/C21H21N7O2/c1-4-22-21-24-10-16(20(29)27-21)17-5-6-18(14(3)26-17)30-15-7-8-23-19(9-15)28-11-13(2)25-12-28/h5-12H,4H2,1-3H3,(H2,22,24,27,29)
AuxInfo	1/1/N:20,18,19,21,2,1,3,5,4,14,6,7,11,12,9,15,10,8,13,16,17,28,22,25,23,24,27,26,29,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1;s3d4;s2;d6;d8;s4;;s10d14;s15;;s11;s12;;s20;s5d13;d7s11;d10s12;s14d17;s6s7s13;s16s17;s17s21;d16;s8s9;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;2.5981,-1.5025,0;.8631,-1.5,0;2.5967,-2.5077,0;-.9193,-2.5923,0;-.1178,-3.9996,0;.8675,.4975,0;1.7313,-1.0038,0;-.8675,1.5027,0;-1.5948,-3.3296,0;.8675,1.5027,0;.8617,-2.5052,0;-2.6002,1.4988,0;-1.735,2.0001,0;-1.7394,3.0052,0;-3.4741,2.9977,0;-2.5885,-3.2179,0;2.3856,2.3732,0;-4.3582,5.4914,0;-4.351,4.4914,0;1.7284,-3.0142,0;-1.0993,-4.1998,0;0,2.0104,0;-3.4698,1.9926,0;-.0065,-3.0014,0;-2.6089,3.509,0;-4.3438,3.4914,0;-.874,3.5065,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;3.0311,-1.2525,0;.4308,-1.2487,0;3.0301,-2.7571,0;-1.0205,-2.1026,0;.2513,-4.3369,0;-2.5981,.9988,0;-2.6444,-3.7148,0;-2.5327,-2.721,0;-3.0854,-3.162,0;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;-4.851,4.4878,0;-3.851,4.495,0;-2.6111,4.009,0;-4.7749,3.2383,0;
Duplicates	CHEMBL5189043
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189043.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189043.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189043.sdf