CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103456 (3558)

Formula C₂₆H₂₅N₅O₃

MW 455.52

InChIKey RWLASTUQSDYAKT-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.8607

PSA 79.82

MR 138.222

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.1933

PM7_Total_Energy_ev -5346.09582

PM7_Electronic_Energy_ev -45612.03084

PM7_Dipole_Debye 4.81077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 468.69

PM7_COSMO_Volue_cubic_ang 534.15

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 3.2220428388746805

OPENEYE_Name 4-(7-methoxyquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5ccc(cc5ncn4)OC

Canonical_SMILES COc1ccc2c(c1)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1

InChI 1/C26H25N5O3/c1-33-22-11-12-23-24(17-22)27-18-28-25(23)30-13-15-31(16-14-30)26(32)29-19-7-9-21(10-8-19)34-20-5-3-2-4-6-20/h2-12,17-18H,13-16H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C26H25N5O3/c1-33-22-11-12-23-24(17-22)27-18-28-25(23)30-13-15-31(16-14-30)26(32)29-19-7-9-21(10-8-19)34-20-5-3-2-4-6-20/h2-12,17-18H,13-16H2,1H3,(H,29,32)

AuxInfo 1/1/N:26,1,2,3,7,8,5,6,10,11,9,4,22,23,24,25,12,13,16,17,18,19,14,15,20,21,27,28,31,29,30,32,34,33/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;s4;s12d14;s5d6;d7s8;s10d11;s9d12;s14;;;;s22;s23;;d13s15;s13d20;s20s22s23;s21s24s25;s16s21;d21;s17s18;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s31;/rC:.2124,-11.6495,0;.2095,-10.6495,0;1.0769,-12.1521,0;.8679,-.4977,0;4.3368,-7.2567,0;2.6018,-7.2566,0;1.0801,-10.147,0;1.9475,-11.6496,0;;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4693,-6.7592,0;1.9535,-10.6445,0;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;-.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,-9.7696,0;-.8675,1.5031,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;.8677,-.9977,0;4.7695,-7.0061,0;2.1692,-7.0059,0;1.0787,-9.647,0;2.3798,-11.9009,0;-.4326,-.2506,0;4.7705,-8.5107,0;2.168,-8.5105,0;.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;-.3704,2.5045,0;-1.3704,2.5016,0;-.8719,3.003,0;3.9025,-5.5092,0;

Duplicates CHEMBL103456

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103456.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103456.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103456.sdf

Formula	C₂₆H₂₅N₅O₃
MW	455.52
InChIKey	RWLASTUQSDYAKT-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.8607
PSA	79.82
MR	138.222
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.1933
PM7_Total_Energy_ev	-5346.09582
PM7_Electronic_Energy_ev	-45612.03084
PM7_Dipole_Debye	4.81077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	468.69
PM7_COSMO_Volue_cubic_ang	534.15
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	3.2220428388746805
OPENEYE_Name	4-(7-methoxyquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5ccc(cc5ncn4)OC
Canonical_SMILES	COc1ccc2c(c1)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1
InChI	1/C26H25N5O3/c1-33-22-11-12-23-24(17-22)27-18-28-25(23)30-13-15-31(16-14-30)26(32)29-19-7-9-21(10-8-19)34-20-5-3-2-4-6-20/h2-12,17-18H,13-16H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C26H25N5O3/c1-33-22-11-12-23-24(17-22)27-18-28-25(23)30-13-15-31(16-14-30)26(32)29-19-7-9-21(10-8-19)34-20-5-3-2-4-6-20/h2-12,17-18H,13-16H2,1H3,(H,29,32)
AuxInfo	1/1/N:26,1,2,3,7,8,5,6,10,11,9,4,22,23,24,25,12,13,16,17,18,19,14,15,20,21,27,28,31,29,30,32,34,33/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;s4;s12d14;s5d6;d7s8;s10d11;s9d12;s14;;;;s22;s23;;d13s15;s13d20;s20s22s23;s21s24s25;s16s21;d21;s17s18;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s31;/rC:.2124,-11.6495,0;.2095,-10.6495,0;1.0769,-12.1521,0;.8679,-.4977,0;4.3368,-7.2567,0;2.6018,-7.2566,0;1.0801,-10.147,0;1.9475,-11.6496,0;;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4693,-6.7592,0;1.9535,-10.6445,0;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;-.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,-9.7696,0;-.8675,1.5031,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;.8677,-.9977,0;4.7695,-7.0061,0;2.1692,-7.0059,0;1.0787,-9.647,0;2.3798,-11.9009,0;-.4326,-.2506,0;4.7705,-8.5107,0;2.168,-8.5105,0;.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;-.3704,2.5045,0;-1.3704,2.5016,0;-.8719,3.003,0;3.9025,-5.5092,0;
Duplicates	CHEMBL103456
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103456.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103456.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103456.sdf