CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190332_p0 (2532538)

Formula C₃₃H₂₇ClN₄O₄

MW 579.05

InChIKey CLOJSHNJFYEKCB-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.88

logP 7.53688

PSA 117.36

MR 161

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.24603

PM7_Total_Energy_ev -6608.56145

PM7_Electronic_Energy_ev -64344.83991

PM7_Dipole_Debye 6.31333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 554.42

PM7_COSMO_Volue_cubic_ang 683.2

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -5.24

PM7_Electronigativity_ev 5.24

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 3.529254498714653

OPENEYE_Name 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methylamino]-2-methyl-propanoic acid

SMILES C(#N)c1cccc(c1)COc2cc(c(cc2CNC(C(=O)O)(C)C)Cl)Oc3c4cccc(c4ncn3)c5ccccc5

Canonical_SMILES N#Cc1cccc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccccc2)c(cc1CNC(C(=O)O)(C)C)Cl

InChI 1/C33H27ClN4O4/c1-33(2,32(39)40)38-18-24-15-27(34)29(16-28(24)41-19-22-9-6-8-21(14-22)17-35)42-31-26-13-7-12-25(30(26)36-20-37-31)23-10-4-3-5-11-23/h3-16,20,38H,18-19H2,1-2H3,(H,39,40)/f/h39H

InChI_3D 1S/C33H27ClN4O4/c1-33(2,32(39)40)38-18-24-15-27(34)29(16-28(24)41-19-22-9-6-8-21(14-22)17-35)42-31-26-13-7-12-25(30(26)36-20-37-31)23-10-4-3-5-11-23/h3-16,20,38H,18-19H2,1-2H3,(H,39,40)

AuxInfo 1/1/N:29,30,2,3,4,5,6,7,12,9,10,11,8,13,14,15,1,31,32,16,17,21,19,22,20,18,26,24,25,23,27,28,33,42,34,35,36,37,38,39,41,40/E:(1,2)(4,5)(10,11)(39,40)/F:29,30,2,3,4,5,6,7,12,9,10,11,8,13,14,15,1,31,32,16,17,21,19,22,20,18,26,24,25,23,27,28,33,42,34,35,36,37,39,38,41,40/E:(1,2)(4,5)(10,11)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;d6;s3;d4;s6;s5;;;;;s1s7d13;s8;d9s10;d11s19;d12s13;d14;d18s20;d15s22;s15;s14d25;s18;;;;s22;s21;s28s29s30;t1;d16s23;s16d27;s31s33;d28;s28;s25s27;s24s32;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s39;/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;6.9203,-6.0171,0;7.9247,-5.0216,0;5.9247,-5.0127,0;6.0654,-3.5133,0;3.4621,-5.0017,0;6.9247,-5.0171,0;1.7046,-9.0041,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;7.784,-6.521,0;6.052,-6.5133,0;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;7.9225,-5.5216,0;7.927,-4.5216,0;8.4247,-5.0239,0;5.9225,-5.5127,0;5.927,-4.5127,0;5.4248,-5.0104,0;6.3174,-3.0814,0;5.8135,-3.9452,0;3.7108,-5.4354,0;3.2134,-4.5679,0;7.3633,-3.7691,0;6.0498,-7.0133,0;

Duplicates CHEMBL5190332_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190332_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190332_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190332_p0.sdf

Formula	C₃₃H₂₇ClN₄O₄
MW	579.05
InChIKey	CLOJSHNJFYEKCB-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.88
logP	7.53688
PSA	117.36
MR	161
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.24603
PM7_Total_Energy_ev	-6608.56145
PM7_Electronic_Energy_ev	-64344.83991
PM7_Dipole_Debye	6.31333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	554.42
PM7_COSMO_Volue_cubic_ang	683.2
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-5.24
PM7_Electronigativity_ev	5.24
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	3.529254498714653
OPENEYE_Name	2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methylamino]-2-methyl-propanoic acid
SMILES	C(#N)c1cccc(c1)COc2cc(c(cc2CNC(C(=O)O)(C)C)Cl)Oc3c4cccc(c4ncn3)c5ccccc5
Canonical_SMILES	N#Cc1cccc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccccc2)c(cc1CNC(C(=O)O)(C)C)Cl
InChI	1/C33H27ClN4O4/c1-33(2,32(39)40)38-18-24-15-27(34)29(16-28(24)41-19-22-9-6-8-21(14-22)17-35)42-31-26-13-7-12-25(30(26)36-20-37-31)23-10-4-3-5-11-23/h3-16,20,38H,18-19H2,1-2H3,(H,39,40)/f/h39H
InChI_3D	1S/C33H27ClN4O4/c1-33(2,32(39)40)38-18-24-15-27(34)29(16-28(24)41-19-22-9-6-8-21(14-22)17-35)42-31-26-13-7-12-25(30(26)36-20-37-31)23-10-4-3-5-11-23/h3-16,20,38H,18-19H2,1-2H3,(H,39,40)
AuxInfo	1/1/N:29,30,2,3,4,5,6,7,12,9,10,11,8,13,14,15,1,31,32,16,17,21,19,22,20,18,26,24,25,23,27,28,33,42,34,35,36,37,38,39,41,40/E:(1,2)(4,5)(10,11)(39,40)/F:29,30,2,3,4,5,6,7,12,9,10,11,8,13,14,15,1,31,32,16,17,21,19,22,20,18,26,24,25,23,27,28,33,42,34,35,36,37,39,38,41,40/E:(1,2)(4,5)(10,11)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;d6;s3;d4;s6;s5;;;;;s1s7d13;s8;d9s10;d11s19;d12s13;d14;d18s20;d15s22;s15;s14d25;s18;;;;s22;s21;s28s29s30;t1;d16s23;s16d27;s31s33;d28;s28;s25s27;s24s32;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s39;/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;6.9203,-6.0171,0;7.9247,-5.0216,0;5.9247,-5.0127,0;6.0654,-3.5133,0;3.4621,-5.0017,0;6.9247,-5.0171,0;1.7046,-9.0041,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;7.784,-6.521,0;6.052,-6.5133,0;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;7.9225,-5.5216,0;7.927,-4.5216,0;8.4247,-5.0239,0;5.9225,-5.5127,0;5.927,-4.5127,0;5.4248,-5.0104,0;6.3174,-3.0814,0;5.8135,-3.9452,0;3.7108,-5.4354,0;3.2134,-4.5679,0;7.3633,-3.7691,0;6.0498,-7.0133,0;
Duplicates	CHEMBL5190332_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190332_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190332_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190332_p0.sdf