CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105183 (5381)

Formula C₂₇H₂₆ClN₅O₄

MW 519.99

InChIKey XKSMEFRXIYPOHB-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 67

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 1

XLogP3 0

XLogP 3.89

logP 5.5227

PSA 89.05

MR 149.724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.03676

PM7_Total_Energy_ev -6044.27301

PM7_Electronic_Energy_ev -53129.67644

PM7_Dipole_Debye 6.73462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 513.02

PM7_COSMO_Volue_cubic_ang 590.32

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 3.2957440223166845

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

SMILES c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)Oc5ccc(cc5)Cl

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

InChI 1/C27H26ClN5O4/c1-35-24-15-22-23(16-25(24)36-2)29-17-30-26(22)32-11-13-33(14-12-32)27(34)31-19-5-9-21(10-6-19)37-20-7-3-18(28)4-8-20/h3-10,15-17H,11-14H2,1-2H3,(H,31,34)/f/h31H

InChI_3D 1S/C27H26ClN5O4/c1-35-24-15-22-23(16-25(24)36-2)29-17-30-26(22)32-11-13-33(14-12-32)27(34)31-19-5-9-21(10-6-19)37-20-7-3-18(28)4-8-20/h3-10,15-17H,11-14H2,1-2H3,(H,31,34)

AuxInfo 1/1/N:26,27,7,8,1,2,5,6,3,4,22,23,24,25,9,10,11,19,14,16,15,12,13,17,18,20,21,37,28,29,32,30,31,33,35,36,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;d9;d10s12;s1d2;s3d4;s5d6;s9;s10d17;s7d8;s12;;;;s22;s23;;;d11s13;s11d20;s20s22s23;s21s24s25;s14s21;d21;s15s16;s17s26;s18s27;s19;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;s32;/rC:4.3368,-7.2567,0;2.6018,-7.2566,0;4.3367,-8.2619,0;2.6017,-8.2618,0;5.1997,-10.5172,0;4.3321,-12.0197,0;6.0702,-11.0198,0;5.2026,-12.5223,0;.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;3.4692,-8.7696,0;4.3351,-11.0196,0;;0,1.0056,0;6.076,-12.025,0;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;3.4691,-10.5196,0;-.8653,-.5013,0;-.8675,1.5031,0;6.942,-12.525,0;4.7695,-7.0061,0;2.1692,-7.0059,0;4.7705,-8.5107,0;2.168,-8.5105,0;5.199,-10.0172,0;3.8987,-12.269,0;6.5025,-10.7686,0;5.2011,-13.0223,0;.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 CHEMBL105183

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105183.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105183.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105183.sdf

Formula	C₂₇H₂₆ClN₅O₄
MW	519.99
InChIKey	XKSMEFRXIYPOHB-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	67
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	1
XLogP3	0
XLogP	3.89
logP	5.5227
PSA	89.05
MR	149.724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.03676
PM7_Total_Energy_ev	-6044.27301
PM7_Electronic_Energy_ev	-53129.67644
PM7_Dipole_Debye	6.73462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	513.02
PM7_COSMO_Volue_cubic_ang	590.32
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	3.2957440223166845
OPENEYE_Name	~{N}-[4-(4-chlorophenoxy)phenyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILES	c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)Oc5ccc(cc5)Cl
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)Cl
InChI	1/C27H26ClN5O4/c1-35-24-15-22-23(16-25(24)36-2)29-17-30-26(22)32-11-13-33(14-12-32)27(34)31-19-5-9-21(10-6-19)37-20-7-3-18(28)4-8-20/h3-10,15-17H,11-14H2,1-2H3,(H,31,34)/f/h31H
InChI_3D	1S/C27H26ClN5O4/c1-35-24-15-22-23(16-25(24)36-2)29-17-30-26(22)32-11-13-33(14-12-32)27(34)31-19-5-9-21(10-6-19)37-20-7-3-18(28)4-8-20/h3-10,15-17H,11-14H2,1-2H3,(H,31,34)
AuxInfo	1/1/N:26,27,7,8,1,2,5,6,3,4,22,23,24,25,9,10,11,19,14,16,15,12,13,17,18,20,21,37,28,29,32,30,31,33,35,36,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;d9;d10s12;s1d2;s3d4;s5d6;s9;s10d17;s7d8;s12;;;;s22;s23;;;d11s13;s11d20;s20s22s23;s21s24s25;s14s21;d21;s15s16;s17s26;s18s27;s19;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;s32;/rC:4.3368,-7.2567,0;2.6018,-7.2566,0;4.3367,-8.2619,0;2.6017,-8.2618,0;5.1997,-10.5172,0;4.3321,-12.0197,0;6.0702,-11.0198,0;5.2026,-12.5223,0;.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;3.4692,-8.7696,0;4.3351,-11.0196,0;;0,1.0056,0;6.076,-12.025,0;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;3.4691,-10.5196,0;-.8653,-.5013,0;-.8675,1.5031,0;6.942,-12.525,0;4.7695,-7.0061,0;2.1692,-7.0059,0;4.7705,-8.5107,0;2.168,-8.5105,0;5.199,-10.0172,0;3.8987,-12.269,0;6.5025,-10.7686,0;5.2011,-13.0223,0;.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	CHEMBL105183
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105183.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105183.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105183.sdf