CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103690 (3798)

Formula C₂₈H₂₉N₅O₃

MW 483.57

InChIKey JXZXYAHOZFCXJD-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

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 3.73

logP 4.6678

PSA 79.82

MR 147.651

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.5396

PM7_Total_Energy_ev -5645.8585

PM7_Electronic_Energy_ev -50672.88702

PM7_Dipole_Debye 5.27249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 501.75

PM7_COSMO_Volue_cubic_ang 579.29

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 3.2132014110756124

OPENEYE_Name ~{N}-(4-benzylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

SMILES c1ccc(cc1)Cc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Cc1ccccc1

InChI 1/C28H29N5O3/c1-35-25-17-23-24(18-26(25)36-2)29-19-30-27(23)32-12-14-33(15-13-32)28(34)31-22-10-8-21(9-11-22)16-20-6-4-3-5-7-20/h3-11,17-19H,12-16H2,1-2H3,(H,31,34)/f/h31H

InChI_3D 1S/C28H29N5O3/c1-35-25-17-23-24(18-26(25)36-2)29-19-30-27(23)32-12-14-33(15-13-32)28(34)31-22-10-8-21(9-11-22)16-20-6-4-3-5-7-20/h3-11,17-19H,12-16H2,1-2H3,(H,31,34)

AuxInfo 1/1/N:26,27,1,2,3,4,5,6,7,8,9,22,23,24,25,28,10,11,12,14,15,17,13,16,18,19,20,21,29,30,33,31,32,34,35,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d10;d4s5;s6d7;d11s13;s8d9;s10;s11d18;s13;;;;s22;s23;;;s14s15;d12s16;s12d20;s20s22s23;s21s24s25;s17s21;d21;s18s26;s19s27;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:3.4689,-12.78,0;2.6014,-12.2824,0;4.3364,-12.2825,0;2.6015,-11.2772,0;4.3365,-11.2773,0;2.6017,-8.272,0;4.3367,-8.2721,0;2.6018,-7.2668,0;4.3368,-7.2669,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;3.469,-10.7696,0;3.4692,-8.7696,0;1.7358,1.0056,0;3.4694,-6.7592,0;;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;-.8638,-1.5013,0;-.8704,2.5031,0;3.4691,-9.7696,0;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;-.8653,-.5013,0;-.8675,1.5031,0;3.4689,-13.28,0;2.1688,-12.533,0;4.7691,-12.5332,0;2.1678,-11.0284,0;4.7703,-11.0286,0;2.1691,-8.5226,0;4.7694,-8.5228,0;2.1681,-7.018,0;4.7706,-7.0182,0;.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;-.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;2.9691,-9.7695,0;3.9691,-9.7696,0;3.9025,-5.5092,0;

Duplicates CHEMBL103690

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103690.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103690.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103690.sdf

Formula	C₂₈H₂₉N₅O₃
MW	483.57
InChIKey	JXZXYAHOZFCXJD-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
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	3.73
logP	4.6678
PSA	79.82
MR	147.651
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.5396
PM7_Total_Energy_ev	-5645.8585
PM7_Electronic_Energy_ev	-50672.88702
PM7_Dipole_Debye	5.27249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	501.75
PM7_COSMO_Volue_cubic_ang	579.29
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	3.2132014110756124
OPENEYE_Name	~{N}-(4-benzylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILES	c1ccc(cc1)Cc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Cc1ccccc1
InChI	1/C28H29N5O3/c1-35-25-17-23-24(18-26(25)36-2)29-19-30-27(23)32-12-14-33(15-13-32)28(34)31-22-10-8-21(9-11-22)16-20-6-4-3-5-7-20/h3-11,17-19H,12-16H2,1-2H3,(H,31,34)/f/h31H
InChI_3D	1S/C28H29N5O3/c1-35-25-17-23-24(18-26(25)36-2)29-19-30-27(23)32-12-14-33(15-13-32)28(34)31-22-10-8-21(9-11-22)16-20-6-4-3-5-7-20/h3-11,17-19H,12-16H2,1-2H3,(H,31,34)
AuxInfo	1/1/N:26,27,1,2,3,4,5,6,7,8,9,22,23,24,25,28,10,11,12,14,15,17,13,16,18,19,20,21,29,30,33,31,32,34,35,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d10;d4s5;s6d7;d11s13;s8d9;s10;s11d18;s13;;;;s22;s23;;;s14s15;d12s16;s12d20;s20s22s23;s21s24s25;s17s21;d21;s18s26;s19s27;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:3.4689,-12.78,0;2.6014,-12.2824,0;4.3364,-12.2825,0;2.6015,-11.2772,0;4.3365,-11.2773,0;2.6017,-8.272,0;4.3367,-8.2721,0;2.6018,-7.2668,0;4.3368,-7.2669,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;3.469,-10.7696,0;3.4692,-8.7696,0;1.7358,1.0056,0;3.4694,-6.7592,0;;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;-.8638,-1.5013,0;-.8704,2.5031,0;3.4691,-9.7696,0;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;-.8653,-.5013,0;-.8675,1.5031,0;3.4689,-13.28,0;2.1688,-12.533,0;4.7691,-12.5332,0;2.1678,-11.0284,0;4.7703,-11.0286,0;2.1691,-8.5226,0;4.7694,-8.5228,0;2.1681,-7.018,0;4.7706,-7.0182,0;.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;-.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;2.9691,-9.7695,0;3.9691,-9.7696,0;3.9025,-5.5092,0;
Duplicates	CHEMBL103690
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103690.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103690.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103690.sdf