CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193405_p7 (2535903)

Formula C₃₃H₂₉ClN₅O₃

MW 579.08

InChIKey UUZAYRKUGOURAE-BCXQQRNVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.8

logP 5.78358

PSA 113.74

MR 163.449

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.71031

PM7_Total_Energy_ev -6520.62385

PM7_Electronic_Energy_ev -65042.91468

PM7_Dipole_Debye 15.7585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.691

PM7_LUMO_Energy_ev -3.527

PM7_COSMO_Area_square_ang 552.17

PM7_COSMO_Volue_cubic_ang 680.56

PM7_Electron_Affinity_ev 3.527

PM7_Ionization_Energy_ev 10.691

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -7.109

PM7_Electronigativity_ev 7.109

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 7.054422250139587

OPENEYE_Name 2-acetamidoethyl-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methyl]ammonium

SMILES C(#N)c1cccc(c1)COc2cc(c(cc2C[NH2+]CCNC(=O)C)Cl)Oc3c4cccc(c4ncn3)c5ccccc5

Canonical_SMILES N#Cc1cccc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccccc2)c(cc1C[NH2+]CCNC(=O)C)Cl

InChI 1/C33H28ClN5O3/c1-22(40)37-14-13-36-19-26-16-29(34)31(17-30(26)41-20-24-8-5-7-23(15-24)18-35)42-33-28-12-6-11-27(32(28)38-21-39-33)25-9-3-2-4-10-25/h2-12,15-17,21,36H,13-14,19-20H2,1H3,(H,37,40)/p+1/fC33H29ClN5O3/h36-37H/q+1

InChI_3D 1S/C33H28ClN5O3/c1-22(40)37-14-13-36-19-26-16-29(34)31(17-30(26)41-20-24-8-5-7-23(15-24)18-35)42-33-28-12-6-11-27(32(28)38-21-39-33)25-9-3-2-4-10-25/h2-12,15-17,21,36H,13-14,19-20H2,1H3,(H,37,40)/p+1

AuxInfo 1/1/N:29,2,3,4,5,6,7,12,9,10,11,8,33,32,13,14,15,1,30,31,16,28,17,21,19,22,20,18,26,24,25,23,27,42,34,38,37,35,36,39,41,40/E:(3,4)(9,10)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;d6;s3;d4;s6;s5;;;;;s1s7d13;s8;d9s10;d11s19;d12s13;d14;d18s20;d15s22;s15;s14d25;s18;;s28;s22;s21;;s32;t1;d16s23;s16d27;s28s32;s30s33;d28;s25s27;s24s31;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;s38;s38;/rC:1.7091,-8.0041,0;.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;.8506,-5.4989,0;;.8505,-6.499,0;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;1.7226,-4.999,0;2.5856,-6.5041,0;5.2047,-2.0042,0;3.4667,-3.0042,0;3.4735,1.0079,0;1.7135,-7.0041,0;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;10.3888,-5.0327,0;11.2526,-5.5365,0;6.0654,-3.5133,0;3.4621,-5.0017,0;8.6568,-5.0249,0;7.793,-4.521,0;1.7046,-9.0041,0;2.6012,1.5123,0;3.4748,.0023,0;9.5205,-5.5288,0;6.9292,-4.0172,0;10.3933,-4.0327,0;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;.418,-5.2482,0;-.4326,-.2506,0;.4167,-6.7476,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;1.7227,-4.499,0;3.0171,-6.7567,0;5.6392,-1.7568,0;3.0333,-3.2535,0;3.9064,1.258,0;11.5045,-5.1046,0;11.0006,-5.9684,0;11.6845,-5.7885,0;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;7.5411,-4.9529,0;8.0449,-4.0891,0;9.5183,-6.0288,0;7.1812,-3.5853,0;6.6773,-4.449,0;

Duplicates CHEMBL5193405_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193405_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193405_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193405_p7.sdf

Formula	C₃₃H₂₉ClN₅O₃
MW	579.08
InChIKey	UUZAYRKUGOURAE-BCXQQRNVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.8
logP	5.78358
PSA	113.74
MR	163.449
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.71031
PM7_Total_Energy_ev	-6520.62385
PM7_Electronic_Energy_ev	-65042.91468
PM7_Dipole_Debye	15.7585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.691
PM7_LUMO_Energy_ev	-3.527
PM7_COSMO_Area_square_ang	552.17
PM7_COSMO_Volue_cubic_ang	680.56
PM7_Electron_Affinity_ev	3.527
PM7_Ionization_Energy_ev	10.691
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-7.109
PM7_Electronigativity_ev	7.109
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	7.054422250139587
OPENEYE_Name	2-acetamidoethyl-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methyl]ammonium
SMILES	C(#N)c1cccc(c1)COc2cc(c(cc2C[NH2+]CCNC(=O)C)Cl)Oc3c4cccc(c4ncn3)c5ccccc5
Canonical_SMILES	N#Cc1cccc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccccc2)c(cc1C[NH2+]CCNC(=O)C)Cl
InChI	1/C33H28ClN5O3/c1-22(40)37-14-13-36-19-26-16-29(34)31(17-30(26)41-20-24-8-5-7-23(15-24)18-35)42-33-28-12-6-11-27(32(28)38-21-39-33)25-9-3-2-4-10-25/h2-12,15-17,21,36H,13-14,19-20H2,1H3,(H,37,40)/p+1/fC33H29ClN5O3/h36-37H/q+1
InChI_3D	1S/C33H28ClN5O3/c1-22(40)37-14-13-36-19-26-16-29(34)31(17-30(26)41-20-24-8-5-7-23(15-24)18-35)42-33-28-12-6-11-27(32(28)38-21-39-33)25-9-3-2-4-10-25/h2-12,15-17,21,36H,13-14,19-20H2,1H3,(H,37,40)/p+1
AuxInfo	1/1/N:29,2,3,4,5,6,7,12,9,10,11,8,33,32,13,14,15,1,30,31,16,28,17,21,19,22,20,18,26,24,25,23,27,42,34,38,37,35,36,39,41,40/E:(3,4)(9,10)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;d6;s3;d4;s6;s5;;;;;s1s7d13;s8;d9s10;d11s19;d12s13;d14;d18s20;d15s22;s15;s14d25;s18;;s28;s22;s21;;s32;t1;d16s23;s16d27;s28s32;s30s33;d28;s25s27;s24s31;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;s38;s38;/rC:1.7091,-8.0041,0;.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;.8506,-5.4989,0;;.8505,-6.499,0;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;1.7226,-4.999,0;2.5856,-6.5041,0;5.2047,-2.0042,0;3.4667,-3.0042,0;3.4735,1.0079,0;1.7135,-7.0041,0;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;10.3888,-5.0327,0;11.2526,-5.5365,0;6.0654,-3.5133,0;3.4621,-5.0017,0;8.6568,-5.0249,0;7.793,-4.521,0;1.7046,-9.0041,0;2.6012,1.5123,0;3.4748,.0023,0;9.5205,-5.5288,0;6.9292,-4.0172,0;10.3933,-4.0327,0;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;.418,-5.2482,0;-.4326,-.2506,0;.4167,-6.7476,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;1.7227,-4.499,0;3.0171,-6.7567,0;5.6392,-1.7568,0;3.0333,-3.2535,0;3.9064,1.258,0;11.5045,-5.1046,0;11.0006,-5.9684,0;11.6845,-5.7885,0;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;7.5411,-4.9529,0;8.0449,-4.0891,0;9.5183,-6.0288,0;7.1812,-3.5853,0;6.6773,-4.449,0;
Duplicates	CHEMBL5193405_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193405_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193405_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193405_p7.sdf