CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104313 (4469)

Formula C₂₁H₁₈N₄O₃

MW 374.4

InChIKey BAYFCNHVRYMODQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 4.6324

PSA 82.3

MR 105.493

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.56549

PM7_Total_Energy_ev -4450.66866

PM7_Electronic_Energy_ev -34922.52071

PM7_Dipole_Debye 5.38257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 385.29

PM7_COSMO_Volue_cubic_ang 438.64

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 3.0132408053691275

OPENEYE_Name 4-methoxy-~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-6-phenyl-pyrimidin-2-amine

SMILES c1ccc(cc1)c2cc(nc(n2)Nc3ccc(c(c3)OC)c4cnco4)OC

Canonical_SMILES COc1nc(Nc2ccc(c(c2)OC)c2cnco2)nc(c1)c1ccccc1

InChI 1/C21H18N4O3/c1-26-18-10-15(8-9-16(18)19-12-22-13-28-19)23-21-24-17(11-20(25-21)27-2)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,23,24,25)/f/h23H

InChI_3D 1S/C21H18N4O3/c1-26-18-10-15(8-9-16(18)19-12-22-13-28-19)23-21-24-17(11-20(25-21)27-2)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,23,24,25)

AuxInfo 1/1/N:20,21,1,2,3,4,5,7,6,8,9,10,11,12,14,13,16,15,17,18,19,22,25,23,24,27,28,26/E:(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;s6;s7d8;s8d13;d9s12;d10s13;s9;;;;s10d11;s16d19;d18s19;s14s19;s11s17;s15s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s25;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;5.2018,.9976,0;4.3351,1.4963,0;3.4654,-.0051,0;;7.629,-.4694,0;7.8033,-2.0818,0;-.8675,1.5026,0;5.2004,-.0076,0;3.4668,1.0001,0;4.3322,-.5141,0;0,1.0051,0;6.7173,-.8803,0;.8674,-.4976,0;1.7348,1.0051,0;5.196,-2.0153,0;.0014,-1.9976,0;8.3004,-1.2123,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;6.8203,-1.8752,0;4.3307,-1.5141,0;.8674,-1.4976,0;-3.0452,2.7515,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;5.6349,1.2476,0;4.3358,1.9963,0;3.0313,-.2532,0;-.4327,-.2506,0;7.7313,.02,0;8.0081,-2.538,0;5.4467,-1.5826,0;5.6287,-2.2659,0;4.9454,-2.4479,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;2.6037,2.0026,0;

Duplicates CHEMBL104313

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104313.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104313.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104313.sdf

Formula	C₂₁H₁₈N₄O₃
MW	374.4
InChIKey	BAYFCNHVRYMODQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	4.6324
PSA	82.3
MR	105.493
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.56549
PM7_Total_Energy_ev	-4450.66866
PM7_Electronic_Energy_ev	-34922.52071
PM7_Dipole_Debye	5.38257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	385.29
PM7_COSMO_Volue_cubic_ang	438.64
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	3.0132408053691275
OPENEYE_Name	4-methoxy-~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-6-phenyl-pyrimidin-2-amine
SMILES	c1ccc(cc1)c2cc(nc(n2)Nc3ccc(c(c3)OC)c4cnco4)OC
Canonical_SMILES	COc1nc(Nc2ccc(c(c2)OC)c2cnco2)nc(c1)c1ccccc1
InChI	1/C21H18N4O3/c1-26-18-10-15(8-9-16(18)19-12-22-13-28-19)23-21-24-17(11-20(25-21)27-2)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,23,24,25)/f/h23H
InChI_3D	1S/C21H18N4O3/c1-26-18-10-15(8-9-16(18)19-12-22-13-28-19)23-21-24-17(11-20(25-21)27-2)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,23,24,25)
AuxInfo	1/1/N:20,21,1,2,3,4,5,7,6,8,9,10,11,12,14,13,16,15,17,18,19,22,25,23,24,27,28,26/E:(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;s6;s7d8;s8d13;d9s12;d10s13;s9;;;;s10d11;s16d19;d18s19;s14s19;s11s17;s15s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s25;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;5.2018,.9976,0;4.3351,1.4963,0;3.4654,-.0051,0;;7.629,-.4694,0;7.8033,-2.0818,0;-.8675,1.5026,0;5.2004,-.0076,0;3.4668,1.0001,0;4.3322,-.5141,0;0,1.0051,0;6.7173,-.8803,0;.8674,-.4976,0;1.7348,1.0051,0;5.196,-2.0153,0;.0014,-1.9976,0;8.3004,-1.2123,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;6.8203,-1.8752,0;4.3307,-1.5141,0;.8674,-1.4976,0;-3.0452,2.7515,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;5.6349,1.2476,0;4.3358,1.9963,0;3.0313,-.2532,0;-.4327,-.2506,0;7.7313,.02,0;8.0081,-2.538,0;5.4467,-1.5826,0;5.6287,-2.2659,0;4.9454,-2.4479,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;2.6037,2.0026,0;
Duplicates	CHEMBL104313
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104313.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104313.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104313.sdf