CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199704_p0 (2542692)

Formula C₂₆H₂₇N₃O₃

MW 429.52

InChIKey OKALXOHKHKGSNF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.7799

PSA 56.71

MR 128.447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.42177

PM7_Total_Energy_ev -4999.17231

PM7_Electronic_Energy_ev -40965.98697

PM7_Dipole_Debye 2.43154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 482.4

PM7_COSMO_Volue_cubic_ang 525.05

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 3.0079850205363616

OPENEYE_Name 4-[2-[4-[2-methyl-6-(3-prop-2-ynoxyphenyl)pyrimidin-4-yl]phenoxy]ethyl]morpholine

SMILES C#CCOc1cccc(c1)c2cc(nc(n2)C)c3ccc(cc3)OCCN4CCOCC4

Canonical_SMILES C#CCOc1cccc(c1)c1nc(C)nc(c1)c1ccc(cc1)OCCN1CCOCC1

InChI 1/C26H27N3O3/c1-3-14-31-24-6-4-5-22(18-24)26-19-25(27-20(2)28-26)21-7-9-23(10-8-21)32-17-13-29-11-15-30-16-12-29/h1,4-10,18-19H,11-17H2,2H3

InChI_3D 1S/C26H27N3O3/c1-3-14-31-24-6-4-5-22(18-24)26-19-25(27-20(2)28-26)21-7-9-23(10-8-21)32-17-13-29-11-15-30-16-12-29/h1,4-10,18-19H,11-17H2,2H3

AuxInfo 1/0/N:1,23,2,3,4,7,5,6,8,9,19,20,25,24,21,22,26,10,11,18,12,13,14,15,16,17,27,28,29,30,31,32/E:(7,8)(9,10)(11,12)(15,16)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;d5;s6;;;s5d6;s4d10;s8d9;d7s10;d11s12;s11s13;;;;s19;s20;s18;s2;;s25;s16d18;d17s18;s19s20s25;s21s22;s15s24;s14s26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-.8678,-6.5078,0;-.8693,-5.5079,0;1.7371,-2.9989,0;1.7327,-1.9989,0;-1.7306,.9976,0;-.8675,2.5026,0;.8673,-3.5028,0;-2.6026,1.4977,0;-1.7394,3.0027,0;-.0024,-2.0015,0;;-.8675,1.5026,0;.8674,-1.4976,0;-2.6114,2.5028,0;-.0069,-3.0066,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-6.0668,.4927,0;-6.9387,1.9928,0;-6.9359,-.0124,0;-7.8077,1.4877,0;2.6023,1.5026,0;-.8707,-4.5079,0;-5.208,1.9953,0;-4.3435,2.4978,0;.8674,1.5126,0;1.7348,0,0;-6.0726,1.4928,0;-7.8108,.4825,0;-.8722,-3.5079,0;-3.4789,3.0003,0;-.8671,-7.0078,0;2.1708,-3.2476,0;2.1654,-1.7482,0;-1.7284,.4976,0;-.4348,2.7532,0;.8695,-4.0028,0;-3.0341,1.2451,0;-1.7394,3.5027,0;-.435,-1.7508,0;-.4327,-.2506,0;-5.5748,.5819,0;-5.894,.0236,0;-7.2608,2.3752,0;-6.6176,2.3761,0;-6.6126,-.3938,0;-7.2547,-.3976,0;-8.3002,1.4014,0;-7.9792,1.9574,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-1.3707,-4.5086,0;-.3707,-4.5071,0;-4.9568,1.563,0;-5.4593,2.4275,0;-4.5947,2.93,0;-4.0922,2.0655,0;

Duplicates CHEMBL5199704_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199704_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199704_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199704_p0.sdf

Formula	C₂₆H₂₇N₃O₃
MW	429.52
InChIKey	OKALXOHKHKGSNF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.7799
PSA	56.71
MR	128.447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.42177
PM7_Total_Energy_ev	-4999.17231
PM7_Electronic_Energy_ev	-40965.98697
PM7_Dipole_Debye	2.43154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	482.4
PM7_COSMO_Volue_cubic_ang	525.05
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	3.0079850205363616
OPENEYE_Name	4-[2-[4-[2-methyl-6-(3-prop-2-ynoxyphenyl)pyrimidin-4-yl]phenoxy]ethyl]morpholine
SMILES	C#CCOc1cccc(c1)c2cc(nc(n2)C)c3ccc(cc3)OCCN4CCOCC4
Canonical_SMILES	C#CCOc1cccc(c1)c1nc(C)nc(c1)c1ccc(cc1)OCCN1CCOCC1
InChI	1/C26H27N3O3/c1-3-14-31-24-6-4-5-22(18-24)26-19-25(27-20(2)28-26)21-7-9-23(10-8-21)32-17-13-29-11-15-30-16-12-29/h1,4-10,18-19H,11-17H2,2H3
InChI_3D	1S/C26H27N3O3/c1-3-14-31-24-6-4-5-22(18-24)26-19-25(27-20(2)28-26)21-7-9-23(10-8-21)32-17-13-29-11-15-30-16-12-29/h1,4-10,18-19H,11-17H2,2H3
AuxInfo	1/0/N:1,23,2,3,4,7,5,6,8,9,19,20,25,24,21,22,26,10,11,18,12,13,14,15,16,17,27,28,29,30,31,32/E:(7,8)(9,10)(11,12)(15,16)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;d5;s6;;;s5d6;s4d10;s8d9;d7s10;d11s12;s11s13;;;;s19;s20;s18;s2;;s25;s16d18;d17s18;s19s20s25;s21s22;s15s24;s14s26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-.8678,-6.5078,0;-.8693,-5.5079,0;1.7371,-2.9989,0;1.7327,-1.9989,0;-1.7306,.9976,0;-.8675,2.5026,0;.8673,-3.5028,0;-2.6026,1.4977,0;-1.7394,3.0027,0;-.0024,-2.0015,0;;-.8675,1.5026,0;.8674,-1.4976,0;-2.6114,2.5028,0;-.0069,-3.0066,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-6.0668,.4927,0;-6.9387,1.9928,0;-6.9359,-.0124,0;-7.8077,1.4877,0;2.6023,1.5026,0;-.8707,-4.5079,0;-5.208,1.9953,0;-4.3435,2.4978,0;.8674,1.5126,0;1.7348,0,0;-6.0726,1.4928,0;-7.8108,.4825,0;-.8722,-3.5079,0;-3.4789,3.0003,0;-.8671,-7.0078,0;2.1708,-3.2476,0;2.1654,-1.7482,0;-1.7284,.4976,0;-.4348,2.7532,0;.8695,-4.0028,0;-3.0341,1.2451,0;-1.7394,3.5027,0;-.435,-1.7508,0;-.4327,-.2506,0;-5.5748,.5819,0;-5.894,.0236,0;-7.2608,2.3752,0;-6.6176,2.3761,0;-6.6126,-.3938,0;-7.2547,-.3976,0;-8.3002,1.4014,0;-7.9792,1.9574,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-1.3707,-4.5086,0;-.3707,-4.5071,0;-4.9568,1.563,0;-5.4593,2.4275,0;-4.5947,2.93,0;-4.0922,2.0655,0;
Duplicates	CHEMBL5199704_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199704_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199704_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199704_p0.sdf