CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198593_p0 (2541518)

Formula C₃₂H₂₇ClN₆O₃

MW 579.06

InChIKey UACOLUCLGILYPW-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.61

logP 6.59568

PSA 122.05

MR 159.986

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.23653

PM7_Total_Energy_ev -6562.47667

PM7_Electronic_Energy_ev -63741.3218

PM7_Dipole_Debye 5.69004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 552.02

PM7_COSMO_Volue_cubic_ang 680.47

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -5.257

PM7_Electronigativity_ev 5.257

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 3.5503660071942447

OPENEYE_Name ~{N}-[2-[[5-chloro-2-[(5-cyano-3-pyridyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methylamino]ethyl]acetamide

SMILES C(#N)c1cc(cnc1)COc2cc(c(cc2CNCCNC(=O)C)Cl)Oc3c4cccc(c4ncn3)c5ccccc5

Canonical_SMILES N#Cc1cncc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccccc2)c(cc1CNCCNC(=O)C)Cl

InChI 1/C32H27ClN6O3/c1-21(40)37-11-10-35-18-25-13-28(33)30(14-29(25)41-19-23-12-22(15-34)16-36-17-23)42-32-27-9-5-8-26(31(27)38-20-39-32)24-6-3-2-4-7-24/h2-9,12-14,16-17,20,35H,10-11,18-19H2,1H3,(H,37,40)/f/h37H

InChI_3D 1S/C32H27ClN6O3/c1-21(40)37-11-10-35-18-25-13-28(33)30(14-29(25)41-19-23-12-22(15-34)16-36-17-23)42-32-27-9-5-8-26(31(27)38-20-39-32)24-6-3-2-4-7-24/h2-9,12-14,16-17,20,35H,10-11,18-19H2,1H3,(H,37,40)

AuxInfo 1/1/N:28,2,3,4,5,7,8,9,6,32,31,10,11,12,1,13,14,29,30,15,27,16,20,18,21,19,17,25,23,24,22,26,42,33,38,34,37,35,36,39,41,40/E:(3,4)(6,7)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;;;;;;s1d10s13;s6;d7s8;d9s18;s10d14;d11;d17s19;d12s21;s12;s11d24;s17;;s27;s21;s20;;s31;t1;d13s14;d15s22;s15d26;s27s31;s29s32;d27;s24s26;s23s30;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;/rC:-.0035,-4.9861,0;.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;1.7293,-4.9977,0;5.2047,-2.0042,0;3.4667,-3.0042,0;.8551,-6.4965,0;2.5901,-6.5042,0;3.4735,1.0079,0;.8596,-5.4913,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;2.5946,-5.499,0;5.2017,-3.0094,0;1.7358,1.0056,0;4.3327,-3.5043,0;3.4697,-1.999,0;4.3387,-1.4939,0;2.6038,-.4989,0;6.0475,-7.5132,0;6.043,-8.5132,0;6.0654,-3.5133,0;3.4621,-5.0017,0;6.9203,-6.0171,0;6.9247,-5.0171,0;-.8665,-4.481,0;1.7203,-7.008,0;2.6012,1.5123,0;3.4748,.0023,0;6.9158,-7.0171,0;6.9292,-4.0172,0;5.1837,-7.0094,0;2.6037,-1.4989,0;4.3296,-4.5043,0;4.3418,-.4939,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;-.4326,-.2506,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;1.7315,-4.4977,0;5.6392,-1.7568,0;3.0333,-3.2535,0;.4202,-6.7432,0;3.0227,-6.7549,0;3.9064,1.258,0;5.5431,-8.511,0;6.543,-8.5155,0;6.0408,-9.0132,0;6.3174,-3.0814,0;5.8135,-3.9452,0;3.7108,-5.4354,0;3.2134,-4.5679,0;6.4203,-6.0149,0;7.4203,-6.0194,0;7.4247,-5.0194,0;6.4247,-5.0149,0;7.3477,-7.2691,0;7.3633,-3.7691,0;

Duplicates CHEMBL5198593_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198593_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198593_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198593_p0.sdf

Formula	C₃₂H₂₇ClN₆O₃
MW	579.06
InChIKey	UACOLUCLGILYPW-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.61
logP	6.59568
PSA	122.05
MR	159.986
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.23653
PM7_Total_Energy_ev	-6562.47667
PM7_Electronic_Energy_ev	-63741.3218
PM7_Dipole_Debye	5.69004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	552.02
PM7_COSMO_Volue_cubic_ang	680.47
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-5.257
PM7_Electronigativity_ev	5.257
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	3.5503660071942447
OPENEYE_Name	~{N}-[2-[[5-chloro-2-[(5-cyano-3-pyridyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methylamino]ethyl]acetamide
SMILES	C(#N)c1cc(cnc1)COc2cc(c(cc2CNCCNC(=O)C)Cl)Oc3c4cccc(c4ncn3)c5ccccc5
Canonical_SMILES	N#Cc1cncc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccccc2)c(cc1CNCCNC(=O)C)Cl
InChI	1/C32H27ClN6O3/c1-21(40)37-11-10-35-18-25-13-28(33)30(14-29(25)41-19-23-12-22(15-34)16-36-17-23)42-32-27-9-5-8-26(31(27)38-20-39-32)24-6-3-2-4-7-24/h2-9,12-14,16-17,20,35H,10-11,18-19H2,1H3,(H,37,40)/f/h37H
InChI_3D	1S/C32H27ClN6O3/c1-21(40)37-11-10-35-18-25-13-28(33)30(14-29(25)41-19-23-12-22(15-34)16-36-17-23)42-32-27-9-5-8-26(31(27)38-20-39-32)24-6-3-2-4-7-24/h2-9,12-14,16-17,20,35H,10-11,18-19H2,1H3,(H,37,40)
AuxInfo	1/1/N:28,2,3,4,5,7,8,9,6,32,31,10,11,12,1,13,14,29,30,15,27,16,20,18,21,19,17,25,23,24,22,26,42,33,38,34,37,35,36,39,41,40/E:(3,4)(6,7)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;;;;;;s1d10s13;s6;d7s8;d9s18;s10d14;d11;d17s19;d12s21;s12;s11d24;s17;;s27;s21;s20;;s31;t1;d13s14;d15s22;s15d26;s27s31;s29s32;d27;s24s26;s23s30;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;/rC:-.0035,-4.9861,0;.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;1.7293,-4.9977,0;5.2047,-2.0042,0;3.4667,-3.0042,0;.8551,-6.4965,0;2.5901,-6.5042,0;3.4735,1.0079,0;.8596,-5.4913,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;2.5946,-5.499,0;5.2017,-3.0094,0;1.7358,1.0056,0;4.3327,-3.5043,0;3.4697,-1.999,0;4.3387,-1.4939,0;2.6038,-.4989,0;6.0475,-7.5132,0;6.043,-8.5132,0;6.0654,-3.5133,0;3.4621,-5.0017,0;6.9203,-6.0171,0;6.9247,-5.0171,0;-.8665,-4.481,0;1.7203,-7.008,0;2.6012,1.5123,0;3.4748,.0023,0;6.9158,-7.0171,0;6.9292,-4.0172,0;5.1837,-7.0094,0;2.6037,-1.4989,0;4.3296,-4.5043,0;4.3418,-.4939,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;-.4326,-.2506,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;1.7315,-4.4977,0;5.6392,-1.7568,0;3.0333,-3.2535,0;.4202,-6.7432,0;3.0227,-6.7549,0;3.9064,1.258,0;5.5431,-8.511,0;6.543,-8.5155,0;6.0408,-9.0132,0;6.3174,-3.0814,0;5.8135,-3.9452,0;3.7108,-5.4354,0;3.2134,-4.5679,0;6.4203,-6.0149,0;7.4203,-6.0194,0;7.4247,-5.0194,0;6.4247,-5.0149,0;7.3477,-7.2691,0;7.3633,-3.7691,0;
Duplicates	CHEMBL5198593_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198593_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198593_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198593_p0.sdf