CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190332_p7 (2532539)

Formula C₃₃H₂₇ClN₄O₄

MW 579.05

InChIKey CLOJSHNJFYEKCB-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 74

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 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 6.11978

PSA 121.94

MR 162.257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.73524

PM7_Total_Energy_ev -6607.66079

PM7_Electronic_Energy_ev -63893.44901

PM7_Dipole_Debye 10.28549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -1.553

PM7_COSMO_Area_square_ang 561.7

PM7_COSMO_Volue_cubic_ang 679.54

PM7_Electron_Affinity_ev 1.553

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -5.422

PM7_Electronigativity_ev 5.422

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 3.7991837684156113

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

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

Canonical_SMILES N#Cc1cccc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccccc2)c(cc1C[NH2+]C(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/h38H

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)/p+1

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:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OO-OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:4.9735,2.8946,0;.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;7.5753,2.4008,0;;6.7063,2.8958,0;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;7.5781,1.3956,0;5.8431,1.3906,0;4.3415,-3.499,0;4.3388,-1.4939,0;3.4735,1.0079,0;5.8403,2.3958,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;6.7121,.8854,0;5.2106,-2.9939,0;1.7358,1.0056,0;5.2048,-1.9939,0;3.4697,-1.999,0;3.4667,-3.0041,0;2.6038,-.4989,0;8.6833,-4.9789,0;7.3189,-5.3508,0;8.3114,-3.6145,0;6.0788,-3.4902,0;6.715,-.1146,0;7.8151,-4.4827,0;4.1068,3.3934,0;2.6012,1.5123,0;3.4748,.0023,0;6.947,-3.9864,0;8.6877,-5.9789,0;9.5472,-4.4752,0;2.6037,-1.4989,0;6.7179,-1.1146,0;2.6021,-3.5066,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;8.0072,2.6527,0;-.4326,-.2506,0;6.7049,3.3958,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;8.0126,1.1482,0;5.4101,1.1407,0;4.3444,-3.999,0;4.3381,-.9939,0;3.9064,1.258,0;7.753,-5.599,0;6.8848,-5.1027,0;7.0708,-5.7849,0;7.8773,-3.3664,0;8.7455,-3.8626,0;8.5595,-3.1804,0;5.8307,-3.9243,0;6.3269,-3.0561,0;7.215,-.1131,0;6.215,-.116,0;7.1951,-3.5523,0;6.6988,-4.4205,0;

Duplicates CHEMBL5190332_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190332_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190332_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190332_p7.sdf

Formula	C₃₃H₂₇ClN₄O₄
MW	579.05
InChIKey	CLOJSHNJFYEKCB-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	74
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	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	6.11978
PSA	121.94
MR	162.257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.73524
PM7_Total_Energy_ev	-6607.66079
PM7_Electronic_Energy_ev	-63893.44901
PM7_Dipole_Debye	10.28549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-1.553
PM7_COSMO_Area_square_ang	561.7
PM7_COSMO_Volue_cubic_ang	679.54
PM7_Electron_Affinity_ev	1.553
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-5.422
PM7_Electronigativity_ev	5.422
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	3.7991837684156113
OPENEYE_Name	2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methylammonio]-2-methyl-propanoate
SMILES	C(#N)c1cccc(c1)COc2cc(c(cc2C[NH2+]C(C(=O)[O-])(C)C)Cl)Oc3c4cccc(c4ncn3)c5ccccc5
Canonical_SMILES	N#Cc1cccc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccccc2)c(cc1C[NH2+]C(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/h38H
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)/p+1
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:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OO-OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:4.9735,2.8946,0;.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;7.5753,2.4008,0;;6.7063,2.8958,0;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;7.5781,1.3956,0;5.8431,1.3906,0;4.3415,-3.499,0;4.3388,-1.4939,0;3.4735,1.0079,0;5.8403,2.3958,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;6.7121,.8854,0;5.2106,-2.9939,0;1.7358,1.0056,0;5.2048,-1.9939,0;3.4697,-1.999,0;3.4667,-3.0041,0;2.6038,-.4989,0;8.6833,-4.9789,0;7.3189,-5.3508,0;8.3114,-3.6145,0;6.0788,-3.4902,0;6.715,-.1146,0;7.8151,-4.4827,0;4.1068,3.3934,0;2.6012,1.5123,0;3.4748,.0023,0;6.947,-3.9864,0;8.6877,-5.9789,0;9.5472,-4.4752,0;2.6037,-1.4989,0;6.7179,-1.1146,0;2.6021,-3.5066,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;8.0072,2.6527,0;-.4326,-.2506,0;6.7049,3.3958,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;8.0126,1.1482,0;5.4101,1.1407,0;4.3444,-3.999,0;4.3381,-.9939,0;3.9064,1.258,0;7.753,-5.599,0;6.8848,-5.1027,0;7.0708,-5.7849,0;7.8773,-3.3664,0;8.7455,-3.8626,0;8.5595,-3.1804,0;5.8307,-3.9243,0;6.3269,-3.0561,0;7.215,-.1131,0;6.215,-.116,0;7.1951,-3.5523,0;6.6988,-4.4205,0;
Duplicates	CHEMBL5190332_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190332_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190332_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190332_p7.sdf