CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193839_p7 (2536393)

Formula C₃₂H₂₉ClN₅O₄

MW 583.07

InChIKey IQSQZEQNCMFYHX-WYRRNAOPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.23

logP 4.39488

PSA 137.99

MR 160.604

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.17747

PM7_Total_Energy_ev -6692.059

PM7_Electronic_Energy_ev -65852.5897

PM7_Dipole_Debye 16.01315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.735

PM7_LUMO_Energy_ev -3.885

PM7_COSMO_Area_square_ang 564.21

PM7_COSMO_Volue_cubic_ang 681.83

PM7_Electron_Affinity_ev 3.885

PM7_Ionization_Energy_ev 10.735

PM7_Energy_Gap_ev 6.85

PM7_Global_Hardness_ev 3.425

PM7_Global_Softness_ev 0.291970802919708

PM7_Chemical_Potential_ev -7.31

PM7_Electronigativity_ev 7.31

PM7_Back_Donation_Energy_ev -0.85625

PM7_Electrophilicity_ev 7.800890510948905

OPENEYE_Name [5-chloro-2-[(5-cyano-3-pyridyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methyl-[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]ammonium

SMILES C(#N)c1cc(cnc1)COc2cc(c(cc2C[NH2+]C(C)(CO)CO)Cl)Oc3c4cccc(c4ncn3)c5ccccc5

Canonical_SMILES OCC([NH2+]Cc1cc(Cl)c(cc1OCc1cncc(c1)C#N)Oc1ncnc2c1cccc2c1ccccc1)(CO)C

InChI 1/C32H28ClN5O4/c1-32(18-39,19-40)38-16-24-11-27(33)29(12-28(24)41-17-22-10-21(13-34)14-35-15-22)42-31-26-9-5-8-25(30(26)36-20-37-31)23-6-3-2-4-7-23/h2-12,14-15,20,38-40H,16-19H2,1H3/p+1/fC32H29ClN5O4/h38H/q+1

InChI_3D 1S/C32H28ClN5O4/c1-32(18-39,19-40)38-16-24-11-27(33)29(12-28(24)41-17-22-10-21(13-34)14-35-15-22)42-31-26-9-5-8-25(30(26)36-20-37-31)23-6-3-2-4-7-23/h2-12,14-15,20,38-40H,16-19H2,1H3/p+1

AuxInfo 1/1/N:27,2,3,4,5,7,8,9,6,10,11,12,1,13,14,28,29,30,31,15,16,20,18,21,19,17,25,23,24,22,26,32,42,33,34,35,36,37,38,39,41,40/E:(3,4)(6,7)(18,19)(39,40)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;;;;;;s1d10s13;s6;d7s8;d9s18;s10d14;d11;d17s19;d12s21;s12;s11d24;s17;;s21;s20;;;s27s30s31;t1;d13s14;d15s22;s15d26;s28s32;s30;s31;s24s26;s23s29;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s37;s38;s39;s37;/rC:1.7246,-8.0002,0;.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;2.5901,-6.4991,0;5.2047,-2.0042,0;3.4667,-3.0042,0;.855,-6.4962,0;1.7248,-4.9951,0;3.4735,1.0079,0;1.7247,-7.0002,0;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;7.2891,-5.3848,0;6.0654,-3.5133,0;3.4621,-5.0017,0;8.6568,-5.0249,0;8.2969,-3.6573,0;7.793,-4.521,0;1.7244,-9.0002,0;.8506,-5.4911,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;9.5206,-5.5288,0;8.8007,-2.7935,0;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;3.0227,-6.7497,0;5.6392,-1.7568,0;3.0333,-3.2535,0;.4223,-6.7468,0;1.7271,-4.4951,0;3.9064,1.258,0;7.721,-5.6367,0;6.8572,-5.1329,0;7.0372,-5.8167,0;5.8135,-3.9452,0;6.3174,-3.0814,0;3.7108,-5.4354,0;3.2134,-4.5679,0;8.9087,-4.593,0;8.4048,-5.4568,0;7.865,-3.4053,0;8.7288,-3.9092,0;6.6773,-4.449,0;9.9547,-5.2807,0;8.5527,-2.3593,0;7.1812,-3.5853,0;

Duplicates CHEMBL5193839_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193839_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193839_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193839_p7.sdf

Formula	C₃₂H₂₉ClN₅O₄
MW	583.07
InChIKey	IQSQZEQNCMFYHX-WYRRNAOPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.23
logP	4.39488
PSA	137.99
MR	160.604
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.17747
PM7_Total_Energy_ev	-6692.059
PM7_Electronic_Energy_ev	-65852.5897
PM7_Dipole_Debye	16.01315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.735
PM7_LUMO_Energy_ev	-3.885
PM7_COSMO_Area_square_ang	564.21
PM7_COSMO_Volue_cubic_ang	681.83
PM7_Electron_Affinity_ev	3.885
PM7_Ionization_Energy_ev	10.735
PM7_Energy_Gap_ev	6.85
PM7_Global_Hardness_ev	3.425
PM7_Global_Softness_ev	0.291970802919708
PM7_Chemical_Potential_ev	-7.31
PM7_Electronigativity_ev	7.31
PM7_Back_Donation_Energy_ev	-0.85625
PM7_Electrophilicity_ev	7.800890510948905
OPENEYE_Name	[5-chloro-2-[(5-cyano-3-pyridyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methyl-[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]ammonium
SMILES	C(#N)c1cc(cnc1)COc2cc(c(cc2C[NH2+]C(C)(CO)CO)Cl)Oc3c4cccc(c4ncn3)c5ccccc5
Canonical_SMILES	OCC([NH2+]Cc1cc(Cl)c(cc1OCc1cncc(c1)C#N)Oc1ncnc2c1cccc2c1ccccc1)(CO)C
InChI	1/C32H28ClN5O4/c1-32(18-39,19-40)38-16-24-11-27(33)29(12-28(24)41-17-22-10-21(13-34)14-35-15-22)42-31-26-9-5-8-25(30(26)36-20-37-31)23-6-3-2-4-7-23/h2-12,14-15,20,38-40H,16-19H2,1H3/p+1/fC32H29ClN5O4/h38H/q+1
InChI_3D	1S/C32H28ClN5O4/c1-32(18-39,19-40)38-16-24-11-27(33)29(12-28(24)41-17-22-10-21(13-34)14-35-15-22)42-31-26-9-5-8-25(30(26)36-20-37-31)23-6-3-2-4-7-23/h2-12,14-15,20,38-40H,16-19H2,1H3/p+1
AuxInfo	1/1/N:27,2,3,4,5,7,8,9,6,10,11,12,1,13,14,28,29,30,31,15,16,20,18,21,19,17,25,23,24,22,26,32,42,33,34,35,36,37,38,39,41,40/E:(3,4)(6,7)(18,19)(39,40)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;;;;;;s1d10s13;s6;d7s8;d9s18;s10d14;d11;d17s19;d12s21;s12;s11d24;s17;;s21;s20;;;s27s30s31;t1;d13s14;d15s22;s15d26;s28s32;s30;s31;s24s26;s23s29;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s37;s38;s39;s37;/rC:1.7246,-8.0002,0;.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;2.5901,-6.4991,0;5.2047,-2.0042,0;3.4667,-3.0042,0;.855,-6.4962,0;1.7248,-4.9951,0;3.4735,1.0079,0;1.7247,-7.0002,0;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;7.2891,-5.3848,0;6.0654,-3.5133,0;3.4621,-5.0017,0;8.6568,-5.0249,0;8.2969,-3.6573,0;7.793,-4.521,0;1.7244,-9.0002,0;.8506,-5.4911,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;9.5206,-5.5288,0;8.8007,-2.7935,0;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;3.0227,-6.7497,0;5.6392,-1.7568,0;3.0333,-3.2535,0;.4223,-6.7468,0;1.7271,-4.4951,0;3.9064,1.258,0;7.721,-5.6367,0;6.8572,-5.1329,0;7.0372,-5.8167,0;5.8135,-3.9452,0;6.3174,-3.0814,0;3.7108,-5.4354,0;3.2134,-4.5679,0;8.9087,-4.593,0;8.4048,-5.4568,0;7.865,-3.4053,0;8.7288,-3.9092,0;6.6773,-4.449,0;9.9547,-5.2807,0;8.5527,-2.3593,0;7.1812,-3.5853,0;
Duplicates	CHEMBL5193839_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193839_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193839_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193839_p7.sdf