CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105227 (5419)

Formula C₂₈H₂₉N₅O₄

MW 499.57

InChIKey HUHZGAWBFDEQRC-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 5.1777

PSA 89.05

MR 149.68

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.25977

PM7_Total_Energy_ev -5940.87102

PM7_Electronic_Energy_ev -53166.7771

PM7_Dipole_Debye 3.82204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 512.18

PM7_COSMO_Volue_cubic_ang 587.44

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 3.2094090816465153

OPENEYE_Name 4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-[4-(4-methylphenoxy)phenyl]piperazine-1-carboxamide

SMILES c1cc(ccc1C)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)C

InChI 1/C28H29N5O4/c1-19-4-8-21(9-5-19)37-22-10-6-20(7-11-22)31-28(34)33-14-12-32(13-15-33)27-23-16-25(35-2)26(36-3)17-24(23)29-18-30-27/h4-11,16-18H,12-15H2,1-3H3,(H,31,34)/f/h31H

InChI_3D 1S/C28H29N5O4/c1-19-4-8-21(9-5-19)37-22-10-6-20(7-11-22)31-28(34)33-14-12-32(13-15-33)27-23-16-25(35-2)26(36-3)17-24(23)29-18-30-27/h4-11,16-18H,12-15H2,1-3H3,(H,31,34)

AuxInfo 1/1/N:26,27,28,1,2,3,4,5,6,7,8,22,23,24,25,9,10,11,13,15,16,17,12,14,18,19,20,21,29,30,33,31,32,34,36,37,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;d9;s1d2;d10s12;s3d4;s5d6;s7d8;s9;s10d18;s12;;;;s22;s23;s13;;;d11s14;s11d20;s20s22s23;s21s24s25;s15s21;d21;s16s17;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;/rC:6.079,-11.0249,0;5.2114,-12.5274,0;2.6018,-7.2566,0;4.3368,-7.2567,0;5.2085,-10.5223,0;4.3409,-12.0248,0;2.6017,-8.2618,0;4.3367,-8.2619,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;6.076,-12.025,0;1.7358,1.0056,0;3.4694,-6.7592,0;4.3351,-11.0196,0;3.4692,-8.7696,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;6.942,-12.525,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;3.4691,-10.5196,0;-.8653,-.5013,0;-.8675,1.5031,0;6.5124,-10.7756,0;5.2121,-13.0274,0;2.1692,-7.0059,0;4.7695,-7.0061,0;5.21,-10.0223,0;3.9086,-12.276,0;2.168,-8.5105,0;4.7705,-8.5107,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;6.692,-12.958,0;7.1921,-12.092,0;7.375,-12.7751,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9025,-5.5092,0;

Duplicates CHEMBL105227

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105227.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105227.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105227.sdf

Formula	C₂₈H₂₉N₅O₄
MW	499.57
InChIKey	HUHZGAWBFDEQRC-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	5.1777
PSA	89.05
MR	149.68
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.25977
PM7_Total_Energy_ev	-5940.87102
PM7_Electronic_Energy_ev	-53166.7771
PM7_Dipole_Debye	3.82204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	512.18
PM7_COSMO_Volue_cubic_ang	587.44
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	3.2094090816465153
OPENEYE_Name	4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-[4-(4-methylphenoxy)phenyl]piperazine-1-carboxamide
SMILES	c1cc(ccc1C)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)C
InChI	1/C28H29N5O4/c1-19-4-8-21(9-5-19)37-22-10-6-20(7-11-22)31-28(34)33-14-12-32(13-15-33)27-23-16-25(35-2)26(36-3)17-24(23)29-18-30-27/h4-11,16-18H,12-15H2,1-3H3,(H,31,34)/f/h31H
InChI_3D	1S/C28H29N5O4/c1-19-4-8-21(9-5-19)37-22-10-6-20(7-11-22)31-28(34)33-14-12-32(13-15-33)27-23-16-25(35-2)26(36-3)17-24(23)29-18-30-27/h4-11,16-18H,12-15H2,1-3H3,(H,31,34)
AuxInfo	1/1/N:26,27,28,1,2,3,4,5,6,7,8,22,23,24,25,9,10,11,13,15,16,17,12,14,18,19,20,21,29,30,33,31,32,34,36,37,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;d9;s1d2;d10s12;s3d4;s5d6;s7d8;s9;s10d18;s12;;;;s22;s23;s13;;;d11s14;s11d20;s20s22s23;s21s24s25;s15s21;d21;s16s17;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;/rC:6.079,-11.0249,0;5.2114,-12.5274,0;2.6018,-7.2566,0;4.3368,-7.2567,0;5.2085,-10.5223,0;4.3409,-12.0248,0;2.6017,-8.2618,0;4.3367,-8.2619,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;6.076,-12.025,0;1.7358,1.0056,0;3.4694,-6.7592,0;4.3351,-11.0196,0;3.4692,-8.7696,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;6.942,-12.525,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;3.4691,-10.5196,0;-.8653,-.5013,0;-.8675,1.5031,0;6.5124,-10.7756,0;5.2121,-13.0274,0;2.1692,-7.0059,0;4.7695,-7.0061,0;5.21,-10.0223,0;3.9086,-12.276,0;2.168,-8.5105,0;4.7705,-8.5107,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;6.692,-12.958,0;7.1921,-12.092,0;7.375,-12.7751,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9025,-5.5092,0;
Duplicates	CHEMBL105227
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105227.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105227.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105227.sdf