CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192299_p7 (2534672)

Formula C₂₅H₂₆N₃O₄

MW 432.5

InChIKey DJRSMMDIWKDSFJ-GGDPTWFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.162

PSA 90.31

MR 124.275

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.6843

PM7_Total_Energy_ev -5153.2108

PM7_Electronic_Energy_ev -44139.38454

PM7_Dipole_Debye 18.6416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.766

PM7_LUMO_Energy_ev -3.618

PM7_COSMO_Area_square_ang 462.78

PM7_COSMO_Volue_cubic_ang 511.2

PM7_Electron_Affinity_ev 3.618

PM7_Ionization_Energy_ev 10.766

PM7_Energy_Gap_ev 7.148

PM7_Global_Hardness_ev 3.574

PM7_Global_Softness_ev 0.27979854504756574

PM7_Chemical_Potential_ev -7.192

PM7_Electronigativity_ev 7.192

PM7_Back_Donation_Energy_ev -0.8935

PM7_Electrophilicity_ev 7.236270844991606

OPENEYE_Name [2,6-dimethoxy-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methyl-(2-hydroxyethyl)ammonium

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

Canonical_SMILES OCC[NH2+]Cc1c(OC)cc(cc1OC)Oc1ncnc2c1cccc2c1ccccc1

InChI 1/C25H25N3O4/c1-30-22-13-18(14-23(31-2)21(22)15-26-11-12-29)32-25-20-10-6-9-19(24(20)27-16-28-25)17-7-4-3-5-8-17/h3-10,13-14,16,26,29H,11-12,15H2,1-2H3/p+1/fC25H26N3O4/h26H/q+1

InChI_3D 1S/C25H25N3O4/c1-30-22-13-18(14-23(31-2)21(22)15-26-11-12-29)32-25-20-10-6-9-19(24(20)27-16-28-25)17-7-4-3-5-8-17/h3-10,13-14,16,26,29H,11-12,15H2,1-2H3/p+1

AuxInfo 1/1/N:21,22,1,2,3,4,6,7,8,5,24,25,9,10,23,11,13,17,14,12,15,18,19,16,20,28,26,27,29,31,32,30/E:(1,2)(4,5)(7,8)(13,14)(22,23)(30,31)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;s5;d6s7;d8s13;;d12s14;d9s10;s9d15;d10s15;s12;;;s15;;s24;d11s16;s11d20;s23s24;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;s28;s29;s28;/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;7.8106,-4.4905,0;8.6788,-4.9868,0;2.6012,1.5123,0;3.4748,.0023,0;6.9425,-3.9943,0;9.547,-5.483,0;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;8.0588,-4.0564,0;7.5625,-4.9246,0;8.4307,-5.4209,0;8.9269,-4.5527,0;6.6943,-4.4284,0;9.5492,-5.983,0;7.1906,-3.5602,0;

Duplicates CHEMBL5192299_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192299_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192299_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192299_p7.sdf

Formula	C₂₅H₂₆N₃O₄
MW	432.5
InChIKey	DJRSMMDIWKDSFJ-GGDPTWFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.162
PSA	90.31
MR	124.275
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.6843
PM7_Total_Energy_ev	-5153.2108
PM7_Electronic_Energy_ev	-44139.38454
PM7_Dipole_Debye	18.6416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.766
PM7_LUMO_Energy_ev	-3.618
PM7_COSMO_Area_square_ang	462.78
PM7_COSMO_Volue_cubic_ang	511.2
PM7_Electron_Affinity_ev	3.618
PM7_Ionization_Energy_ev	10.766
PM7_Energy_Gap_ev	7.148
PM7_Global_Hardness_ev	3.574
PM7_Global_Softness_ev	0.27979854504756574
PM7_Chemical_Potential_ev	-7.192
PM7_Electronigativity_ev	7.192
PM7_Back_Donation_Energy_ev	-0.8935
PM7_Electrophilicity_ev	7.236270844991606
OPENEYE_Name	[2,6-dimethoxy-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methyl-(2-hydroxyethyl)ammonium
SMILES	c1ccc(cc1)c2cccc3c2ncnc3Oc4cc(c(c(c4)OC)C[NH2+]CCO)OC
Canonical_SMILES	OCC[NH2+]Cc1c(OC)cc(cc1OC)Oc1ncnc2c1cccc2c1ccccc1
InChI	1/C25H25N3O4/c1-30-22-13-18(14-23(31-2)21(22)15-26-11-12-29)32-25-20-10-6-9-19(24(20)27-16-28-25)17-7-4-3-5-8-17/h3-10,13-14,16,26,29H,11-12,15H2,1-2H3/p+1/fC25H26N3O4/h26H/q+1
InChI_3D	1S/C25H25N3O4/c1-30-22-13-18(14-23(31-2)21(22)15-26-11-12-29)32-25-20-10-6-9-19(24(20)27-16-28-25)17-7-4-3-5-8-17/h3-10,13-14,16,26,29H,11-12,15H2,1-2H3/p+1
AuxInfo	1/1/N:21,22,1,2,3,4,6,7,8,5,24,25,9,10,23,11,13,17,14,12,15,18,19,16,20,28,26,27,29,31,32,30/E:(1,2)(4,5)(7,8)(13,14)(22,23)(30,31)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;s5;d6s7;d8s13;;d12s14;d9s10;s9d15;d10s15;s12;;;s15;;s24;d11s16;s11d20;s23s24;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;s28;s29;s28;/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;7.8106,-4.4905,0;8.6788,-4.9868,0;2.6012,1.5123,0;3.4748,.0023,0;6.9425,-3.9943,0;9.547,-5.483,0;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;8.0588,-4.0564,0;7.5625,-4.9246,0;8.4307,-5.4209,0;8.9269,-4.5527,0;6.6943,-4.4284,0;9.5492,-5.983,0;7.1906,-3.5602,0;
Duplicates	CHEMBL5192299_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192299_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192299_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192299_p7.sdf