CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199704_p7 (2542693)

Formula C₂₆H₂₈N₃O₃

MW 430.53

InChIKey OKALXOHKHKGSNF-UJROJAJMNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.9941

PSA 57.91

MR 129.41

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.24432

PM7_Total_Energy_ev -5006.04166

PM7_Electronic_Energy_ev -41339.93481

PM7_Dipole_Debye 32.60594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.414

PM7_LUMO_Energy_ev -4.381

PM7_COSMO_Area_square_ang 487.96

PM7_COSMO_Volue_cubic_ang 527.21

PM7_Electron_Affinity_ev 4.381

PM7_Ionization_Energy_ev 10.414

PM7_Energy_Gap_ev 6.033

PM7_Global_Hardness_ev 3.0165

PM7_Global_Softness_ev 0.3315100281783524

PM7_Chemical_Potential_ev -7.3975

PM7_Electronigativity_ev 7.3975

PM7_Back_Donation_Energy_ev -0.754125

PM7_Electrophilicity_ev 9.070612671970828

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

SMILES C#CCOc1cccc(c1)c2cc(nc(n2)C)c3ccc(cc3)OCC[NH+]4CCOCC4

Canonical_SMILES C#CCOc1cccc(c1)c1nc(C)nc(c1)c1ccc(cc1)OCC[NH+]1CCOCC1

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/p+1/fC26H28N3O3/h29H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-7.3587,.3455,0;-7.064,2.0553,0;-8.3493,.5162,0;-8.0546,2.226,0;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;-6.7211,1.1159,0;-8.7022,1.4573,0;-.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;-6.9242,.098,0;-7.5274,-.1252,0;-7.0654,2.5553,0;-6.5717,2.143,0;-8.3463,.0162,0;-8.841,.4256,0;-8.4876,2.476,0;-7.8845,2.6962,0;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;-6.3978,.7344,0;

Duplicates CHEMBL5199704_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199704_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199704_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199704_p7.sdf

Formula	C₂₆H₂₈N₃O₃
MW	430.53
InChIKey	OKALXOHKHKGSNF-UJROJAJMNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.9941
PSA	57.91
MR	129.41
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.24432
PM7_Total_Energy_ev	-5006.04166
PM7_Electronic_Energy_ev	-41339.93481
PM7_Dipole_Debye	32.60594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.414
PM7_LUMO_Energy_ev	-4.381
PM7_COSMO_Area_square_ang	487.96
PM7_COSMO_Volue_cubic_ang	527.21
PM7_Electron_Affinity_ev	4.381
PM7_Ionization_Energy_ev	10.414
PM7_Energy_Gap_ev	6.033
PM7_Global_Hardness_ev	3.0165
PM7_Global_Softness_ev	0.3315100281783524
PM7_Chemical_Potential_ev	-7.3975
PM7_Electronigativity_ev	7.3975
PM7_Back_Donation_Energy_ev	-0.754125
PM7_Electrophilicity_ev	9.070612671970828
OPENEYE_Name	4-[2-[4-[2-methyl-6-(3-prop-2-ynoxyphenyl)pyrimidin-4-yl]phenoxy]ethyl]morpholin-4-ium
SMILES	C#CCOc1cccc(c1)c2cc(nc(n2)C)c3ccc(cc3)OCC[NH+]4CCOCC4
Canonical_SMILES	C#CCOc1cccc(c1)c1nc(C)nc(c1)c1ccc(cc1)OCC[NH+]1CCOCC1
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/p+1/fC26H28N3O3/h29H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-7.3587,.3455,0;-7.064,2.0553,0;-8.3493,.5162,0;-8.0546,2.226,0;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;-6.7211,1.1159,0;-8.7022,1.4573,0;-.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;-6.9242,.098,0;-7.5274,-.1252,0;-7.0654,2.5553,0;-6.5717,2.143,0;-8.3463,.0162,0;-8.841,.4256,0;-8.4876,2.476,0;-7.8845,2.6962,0;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;-6.3978,.7344,0;
Duplicates	CHEMBL5199704_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199704_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199704_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199704_p7.sdf