CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100736 (781)

Formula C₂₈H₂₉N₅O₄

MW 499.57

InChIKey JGKOYPCMHIRHNF-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 9

Unbranched_Chain 3

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 3.67

logP 5.2594

PSA 89.05

MR 149.521

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.74581

PM7_Total_Energy_ev -5940.79891

PM7_Electronic_Energy_ev -53527.76629

PM7_Dipole_Debye 4.89802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 511.92

PM7_COSMO_Volue_cubic_ang 590.61

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 3.20592481531229

OPENEYE_Name 4-(6-ethoxy-7-methoxy-quinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OCC

Canonical_SMILES CCOc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1

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

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

AuxInfo 1/1/N:26,27,28,1,2,3,6,7,4,5,8,9,22,23,24,25,10,11,12,15,16,17,13,14,19,18,20,21,29,30,33,31,32,34,36,37,35/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;d11s13;s4d5;d6s7;s8d9;s10;s11d18;s13;;;;s22;s23;;;s26;d12s14;s12d20;s20s22s23;s21s24s25;s15s21;d21;s16s17;s19s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;/rC:.2124,-11.6495,0;.2096,-10.6495,0;1.0769,-12.1521,0;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,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-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;-.8624,-2.5013,0;-.8704,2.5031,0;-.8638,-1.5013,0;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;-.8653,-.5013,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;4.7695,-7.0061,0;2.1692,-7.0059,0;1.0787,-9.647,0;2.3798,-11.9009,0;4.7705,-8.5107,0;2.168,-8.5105,0;.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;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-1.3638,-1.502,0;-.3638,-1.5005,0;3.9025,-5.5092,0;

Duplicates CHEMBL100736

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100736.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100736.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100736.sdf

Formula	C₂₈H₂₉N₅O₄
MW	499.57
InChIKey	JGKOYPCMHIRHNF-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	9
Unbranched_Chain	3
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	3.67
logP	5.2594
PSA	89.05
MR	149.521
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.74581
PM7_Total_Energy_ev	-5940.79891
PM7_Electronic_Energy_ev	-53527.76629
PM7_Dipole_Debye	4.89802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	511.92
PM7_COSMO_Volue_cubic_ang	590.61
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	3.20592481531229
OPENEYE_Name	4-(6-ethoxy-7-methoxy-quinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OCC
Canonical_SMILES	CCOc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1
InChI	1/C28H29N5O4/c1-3-36-26-17-23-24(18-25(26)35-2)29-19-30-27(23)32-13-15-33(16-14-32)28(34)31-20-9-11-22(12-10-20)37-21-7-5-4-6-8-21/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,34)/f/h31H
InChI_3D	1S/C28H29N5O4/c1-3-36-26-17-23-24(18-25(26)35-2)29-19-30-27(23)32-13-15-33(16-14-32)28(34)31-20-9-11-22(12-10-20)37-21-7-5-4-6-8-21/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,34)
AuxInfo	1/1/N:26,27,28,1,2,3,6,7,4,5,8,9,22,23,24,25,10,11,12,15,16,17,13,14,19,18,20,21,29,30,33,31,32,34,36,37,35/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;d11s13;s4d5;d6s7;s8d9;s10;s11d18;s13;;;;s22;s23;;;s26;d12s14;s12d20;s20s22s23;s21s24s25;s15s21;d21;s16s17;s19s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;/rC:.2124,-11.6495,0;.2096,-10.6495,0;1.0769,-12.1521,0;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,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-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;-.8624,-2.5013,0;-.8704,2.5031,0;-.8638,-1.5013,0;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;-.8653,-.5013,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;4.7695,-7.0061,0;2.1692,-7.0059,0;1.0787,-9.647,0;2.3798,-11.9009,0;4.7705,-8.5107,0;2.168,-8.5105,0;.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;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-1.3638,-1.502,0;-.3638,-1.5005,0;3.9025,-5.5092,0;
Duplicates	CHEMBL100736
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100736.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100736.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100736.sdf