CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197915_p0 (2540819)

Formula C₂₆H₂₇N₃O₅

MW 461.52

InChIKey QGMJOSSRXGEAEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.94

PSA 105.96

MR 128.986

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.73231

PM7_Total_Energy_ev -5590.62672

PM7_Electronic_Energy_ev -49034.81979

PM7_Dipole_Debye 0.90182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 474.95

PM7_COSMO_Volue_cubic_ang 549.65

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 3.447349764027268

OPENEYE_Name 2-[[2,6-dimethoxy-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methylamino]propane-1,3-diol

SMILES c1ccc(cc1)c2cccc3c2ncnc3Oc4cc(c(c(c4)OC)CNC(CO)CO)OC

Canonical_SMILES OCC(NCc1c(OC)cc(cc1OC)Oc1ncnc2c1cccc2c1ccccc1)CO

InChI 1/C26H27N3O5/c1-32-23-11-19(12-24(33-2)22(23)13-27-18(14-30)15-31)34-26-21-10-6-9-20(25(21)28-16-29-26)17-7-4-3-5-8-17/h3-12,16,18,27,30-31H,13-15H2,1-2H3

InChI_3D 1S/C26H27N3O5/c1-32-23-11-19(12-24(33-2)22(23)13-27-18(14-30)15-31)34-26-21-10-6-9-20(25(21)28-16-29-26)17-7-4-3-5-8-17/h3-12,16,18,27,30-31H,13-15H2,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,4,6,7,8,5,9,10,23,24,25,11,13,26,17,14,12,15,18,19,16,20,29,27,28,30,31,33,34,32/E:(1,2)(4,5)(7,8)(11,12)(14,15)(23,24)(30,31)(32,33)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;s5;d6s7;d8s13;;d12s14;d9s10;s9d15;d10s15;s12;;;s15;;;s24s25;d11s16;s11d20;s23s26;s24;s25;s17s20;s18s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;s31;/rC:.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;4.3365,-1.5003,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;5.2061,-3.0018,0;1.7358,1.0056,0;3.4697,-1.999,0;5.2047,-1.9966,0;4.3393,-3.5107,0;2.6038,-.4989,0;6.0665,-.4941,0;3.4753,-5.0119,0;6.0743,-3.498,0;6.9511,-5.9943,0;7.9468,-4.9899,0;6.9468,-4.9943,0;2.6012,1.5123,0;3.4748,.0023,0;6.9425,-3.9943,0;6.9554,-6.9942,0;8.9468,-4.9856,0;2.6037,-1.4989,0;6.0693,-1.4941,0;4.3407,-4.5107,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;-.4326,-.2506,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;4.3358,-1.0003,0;3.0377,-3.2535,0;3.9064,1.258,0;5.5665,-.4956,0;6.0651,.0059,0;6.5665,-.4927,0;3.2247,-4.5792,0;3.7259,-5.4445,0;3.0427,-5.2625,0;5.8261,-3.9321,0;6.3224,-3.0639,0;6.4511,-5.9964,0;7.4511,-5.9921,0;7.9446,-4.4899,0;7.9489,-5.4899,0;6.4468,-4.9964,0;7.3744,-3.7424,0;6.5235,-7.2461,0;9.1949,-4.5515,0;

Duplicates CHEMBL5197915_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197915_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197915_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197915_p0.sdf

Formula	C₂₆H₂₇N₃O₅
MW	461.52
InChIKey	QGMJOSSRXGEAEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.94
PSA	105.96
MR	128.986
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.73231
PM7_Total_Energy_ev	-5590.62672
PM7_Electronic_Energy_ev	-49034.81979
PM7_Dipole_Debye	0.90182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	474.95
PM7_COSMO_Volue_cubic_ang	549.65
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	3.447349764027268
OPENEYE_Name	2-[[2,6-dimethoxy-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methylamino]propane-1,3-diol
SMILES	c1ccc(cc1)c2cccc3c2ncnc3Oc4cc(c(c(c4)OC)CNC(CO)CO)OC
Canonical_SMILES	OCC(NCc1c(OC)cc(cc1OC)Oc1ncnc2c1cccc2c1ccccc1)CO
InChI	1/C26H27N3O5/c1-32-23-11-19(12-24(33-2)22(23)13-27-18(14-30)15-31)34-26-21-10-6-9-20(25(21)28-16-29-26)17-7-4-3-5-8-17/h3-12,16,18,27,30-31H,13-15H2,1-2H3
InChI_3D	1S/C26H27N3O5/c1-32-23-11-19(12-24(33-2)22(23)13-27-18(14-30)15-31)34-26-21-10-6-9-20(25(21)28-16-29-26)17-7-4-3-5-8-17/h3-12,16,18,27,30-31H,13-15H2,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,4,6,7,8,5,9,10,23,24,25,11,13,26,17,14,12,15,18,19,16,20,29,27,28,30,31,33,34,32/E:(1,2)(4,5)(7,8)(11,12)(14,15)(23,24)(30,31)(32,33)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;s5;d6s7;d8s13;;d12s14;d9s10;s9d15;d10s15;s12;;;s15;;;s24s25;d11s16;s11d20;s23s26;s24;s25;s17s20;s18s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;s31;/rC:.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;4.3365,-1.5003,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;5.2061,-3.0018,0;1.7358,1.0056,0;3.4697,-1.999,0;5.2047,-1.9966,0;4.3393,-3.5107,0;2.6038,-.4989,0;6.0665,-.4941,0;3.4753,-5.0119,0;6.0743,-3.498,0;6.9511,-5.9943,0;7.9468,-4.9899,0;6.9468,-4.9943,0;2.6012,1.5123,0;3.4748,.0023,0;6.9425,-3.9943,0;6.9554,-6.9942,0;8.9468,-4.9856,0;2.6037,-1.4989,0;6.0693,-1.4941,0;4.3407,-4.5107,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;-.4326,-.2506,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;4.3358,-1.0003,0;3.0377,-3.2535,0;3.9064,1.258,0;5.5665,-.4956,0;6.0651,.0059,0;6.5665,-.4927,0;3.2247,-4.5792,0;3.7259,-5.4445,0;3.0427,-5.2625,0;5.8261,-3.9321,0;6.3224,-3.0639,0;6.4511,-5.9964,0;7.4511,-5.9921,0;7.9446,-4.4899,0;7.9489,-5.4899,0;6.4468,-4.9964,0;7.3744,-3.7424,0;6.5235,-7.2461,0;9.1949,-4.5515,0;
Duplicates	CHEMBL5197915_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197915_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197915_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197915_p0.sdf