CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106068 (6363)

Formula C₂₇H₂₇N₅O₃

MW 469.54

InChIKey OAVBAZINNJPEFY-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

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 3.65

logP 4.744

PSA 79.82

MR 143.634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.57359

PM7_Total_Energy_ev -5495.91254

PM7_Electronic_Energy_ev -48323.46658

PM7_Dipole_Debye 5.24486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 484.05

PM7_COSMO_Volue_cubic_ang 554.75

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 3.231642728485657

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

SMILES c1ccc(cc1)c2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)c1ccccc1

InChI 1/C27H27N5O3/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)/f/h30H

InChI_3D 1S/C27H27N5O3/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)

AuxInfo 1/1/N:26,27,1,2,3,4,5,6,7,8,9,22,23,24,25,10,11,12,14,15,17,13,16,18,19,20,21,28,29,32,30,31,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d10;d4s5;s6d7s14;d11s13;s8d9;s10;s11d18;s13;;;;s22;s23;;;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;s32;/rC:3.469,-11.78,0;2.6015,-11.2824,0;4.3365,-11.2825,0;2.6016,-10.2772,0;4.3366,-10.2773,0;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;3.4691,-9.7696,0;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;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,-12.28,0;2.1688,-11.533,0;4.7691,-11.5332,0;2.1679,-10.0284,0;4.7703,-10.0286,0;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;3.9025,-5.5092,0;

Duplicates CHEMBL106068

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106068.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106068.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106068.sdf

Formula	C₂₇H₂₇N₅O₃
MW	469.54
InChIKey	OAVBAZINNJPEFY-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
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	3.65
logP	4.744
PSA	79.82
MR	143.634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.57359
PM7_Total_Energy_ev	-5495.91254
PM7_Electronic_Energy_ev	-48323.46658
PM7_Dipole_Debye	5.24486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	484.05
PM7_COSMO_Volue_cubic_ang	554.75
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	3.231642728485657
OPENEYE_Name	4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-phenylphenyl)piperazine-1-carboxamide
SMILES	c1ccc(cc1)c2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)c1ccccc1
InChI	1/C27H27N5O3/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)/f/h30H
InChI_3D	1S/C27H27N5O3/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)
AuxInfo	1/1/N:26,27,1,2,3,4,5,6,7,8,9,22,23,24,25,10,11,12,14,15,17,13,16,18,19,20,21,28,29,32,30,31,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d10;d4s5;s6d7s14;d11s13;s8d9;s10;s11d18;s13;;;;s22;s23;;;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;s32;/rC:3.469,-11.78,0;2.6015,-11.2824,0;4.3365,-11.2825,0;2.6016,-10.2772,0;4.3366,-10.2773,0;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;3.4691,-9.7696,0;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;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,-12.28,0;2.1688,-11.533,0;4.7691,-11.5332,0;2.1679,-10.0284,0;4.7703,-10.0286,0;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;3.9025,-5.5092,0;
Duplicates	CHEMBL106068
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106068.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106068.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106068.sdf