CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197915_p7 (2540820)

Formula C₂₆H₂₈N₃O₅

MW 462.52

InChIKey QGMJOSSRXGEAEE-UPJMSMSRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 2.5229

PSA 110.54

MR 130.244

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.93947

PM7_Total_Energy_ev -5598.47047

PM7_Electronic_Energy_ev -49499.47493

PM7_Dipole_Debye 19.16069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.7

PM7_LUMO_Energy_ev -3.443

PM7_COSMO_Area_square_ang 483.72

PM7_COSMO_Volue_cubic_ang 542.27

PM7_Electron_Affinity_ev 3.443

PM7_Ionization_Energy_ev 10.7

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -7.0715

PM7_Electronigativity_ev 7.0715

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 6.890741663221717

OPENEYE_Name [2,6-dimethoxy-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methyl-[2-hydroxy-1-(hydroxymethyl)ethyl]ammonium

SMILES c1ccc(cc1)c2cccc3c2ncnc3Oc4cc(c(c(c4)OC)C[NH2+]C(CO)CO)OC

Canonical_SMILES OCC([NH2+]Cc1c(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/p+1/fC26H28N3O5/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;8.3069,-3.6223,0;7.3144,-5.3587,0;7.8106,-4.4905,0;2.6012,1.5123,0;3.4748,.0023,0;6.9425,-3.9943,0;8.8031,-2.7542,0;6.8181,-6.2269,0;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;8.741,-3.8705,0;7.8728,-3.3742,0;6.8803,-5.1106,0;7.7485,-5.6068,0;8.2447,-4.7387,0;6.6943,-4.4284,0;9.3031,-2.752,0;6.3181,-6.2291,0;7.1906,-3.5602,0;

Duplicates CHEMBL5197915_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197915_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197915_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197915_p7.sdf

Formula	C₂₆H₂₈N₃O₅
MW	462.52
InChIKey	QGMJOSSRXGEAEE-UPJMSMSRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	2.5229
PSA	110.54
MR	130.244
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.93947
PM7_Total_Energy_ev	-5598.47047
PM7_Electronic_Energy_ev	-49499.47493
PM7_Dipole_Debye	19.16069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.7
PM7_LUMO_Energy_ev	-3.443
PM7_COSMO_Area_square_ang	483.72
PM7_COSMO_Volue_cubic_ang	542.27
PM7_Electron_Affinity_ev	3.443
PM7_Ionization_Energy_ev	10.7
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-7.0715
PM7_Electronigativity_ev	7.0715
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	6.890741663221717
OPENEYE_Name	[2,6-dimethoxy-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methyl-[2-hydroxy-1-(hydroxymethyl)ethyl]ammonium
SMILES	c1ccc(cc1)c2cccc3c2ncnc3Oc4cc(c(c(c4)OC)C[NH2+]C(CO)CO)OC
Canonical_SMILES	OCC([NH2+]Cc1c(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/p+1/fC26H28N3O5/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;8.3069,-3.6223,0;7.3144,-5.3587,0;7.8106,-4.4905,0;2.6012,1.5123,0;3.4748,.0023,0;6.9425,-3.9943,0;8.8031,-2.7542,0;6.8181,-6.2269,0;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;8.741,-3.8705,0;7.8728,-3.3742,0;6.8803,-5.1106,0;7.7485,-5.6068,0;8.2447,-4.7387,0;6.6943,-4.4284,0;9.3031,-2.752,0;6.3181,-6.2291,0;7.1906,-3.5602,0;
Duplicates	CHEMBL5197915_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197915_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197915_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197915_p7.sdf