CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190886_p7 (2533146)

Formula C₃₅H₂₉ClN₄O₆

MW 637.09

InChIKey YFXSHHBVSFTIRD-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.18

logP 5.89098

PSA 140.4

MR 173.127

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.02035

PM7_Total_Energy_ev -7470.59403

PM7_Electronic_Energy_ev -74134.35842

PM7_Dipole_Debye 15.72505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -1.588

PM7_COSMO_Area_square_ang 602.26

PM7_COSMO_Volue_cubic_ang 729.48

PM7_Electron_Affinity_ev 1.588

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.211

PM7_Global_Hardness_ev 3.6055

PM7_Global_Softness_ev 0.2773540424351685

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -0.901375

PM7_Electrophilicity_ev 3.740457946193316

OPENEYE_Name 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-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)c5ccc6c(c5)OCCO6

Canonical_SMILES N#Cc1cccc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccc3c(c2)OCCO3)c(cc1C[NH2+]C(C(=O)O)(C)C)Cl

InChI 1/C35H29ClN4O6/c1-35(2,34(41)42)40-18-24-14-27(36)30(16-29(24)45-19-22-6-3-5-21(13-22)17-37)46-33-26-8-4-7-25(32(26)38-20-39-33)23-9-10-28-31(15-23)44-12-11-43-28/h3-10,13-16,20,40H,11-12,18-19H2,1-2H3,(H,41,42)/f/h40H

InChI_3D 1S/C35H29ClN4O6/c1-35(2,34(41)42)40-18-24-14-27(36)30(16-29(24)45-19-22-6-3-5-21(13-22)17-37)46-33-26-8-4-7-25(32(26)38-20-39-33)23-9-10-28-31(15-23)44-12-11-43-28/h3-10,13-16,20,40H,11-12,18-19H2,1-2H3,(H,41,42)/p+1

AuxInfo 1/1/N:31,32,2,3,4,8,6,5,7,9,29,30,10,12,11,13,1,33,34,14,15,19,17,20,18,16,26,22,24,25,23,21,27,28,35,46,36,37,38,39,40,43,41,42,45,44/E:(1,2)(41,42)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOO-OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s3;;s2;d7;;;;;;s1s4d10;s5;s7d11;d6s17;d8s10;d12;d16s18;s9;s11d22;d13s20;s13;s12d25;s16;;;s29;;;s20;s19;s28s31s32;t1;d14s21;s14d27;s33s35;d28;s22s29;s23s30;s28;s25s27;s24s34;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s39;/rC:4.9735,2.8946,0;7.5753,2.4008,0;;6.7063,2.8958,0;.8679,-.4977,0;0,1.0056,0;-.0023,3.0176,0;7.5781,1.3956,0;-.0067,4.0231,0;5.8431,1.3906,0;1.7337,3.015,0;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;.8677,4.5196,0;1.7386,4.0166,0;5.2048,-1.9939,0;3.4697,-1.999,0;3.4667,-3.0041,0;2.6038,-.4989,0;8.6833,-4.9789,0;1.7368,6.0244,0;2.6077,5.5214,0;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;.863,5.5224,0;2.6047,4.5165,0;9.5472,-4.4752,0;2.6037,-1.4989,0;6.7179,-1.1146,0;2.6021,-3.5066,0;8.0072,2.6527,0;-.4326,-.2506,0;6.7049,3.3958,0;.8677,-.9977,0;-.4337,1.2543,0;-.435,2.767,0;8.0126,1.1482,0;-.4394,4.2737,0;5.4101,1.1407,0;2.1662,2.7642,0;4.3444,-3.999,0;4.3381,-.9939,0;3.9064,1.258,0;1.416,6.4079,0;2.0585,6.4071,0;2.7792,5.9911,0;3.0999,5.4336,0;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 CHEMBL5190886_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190886_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190886_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190886_p7.sdf

Formula	C₃₅H₂₉ClN₄O₆
MW	637.09
InChIKey	YFXSHHBVSFTIRD-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.18
logP	5.89098
PSA	140.4
MR	173.127
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.02035
PM7_Total_Energy_ev	-7470.59403
PM7_Electronic_Energy_ev	-74134.35842
PM7_Dipole_Debye	15.72505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-1.588
PM7_COSMO_Area_square_ang	602.26
PM7_COSMO_Volue_cubic_ang	729.48
PM7_Electron_Affinity_ev	1.588
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.211
PM7_Global_Hardness_ev	3.6055
PM7_Global_Softness_ev	0.2773540424351685
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-0.901375
PM7_Electrophilicity_ev	3.740457946193316
OPENEYE_Name	2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-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)c5ccc6c(c5)OCCO6
Canonical_SMILES	N#Cc1cccc(c1)COc1cc(Oc2ncnc3c2cccc3c2ccc3c(c2)OCCO3)c(cc1C[NH2+]C(C(=O)O)(C)C)Cl
InChI	1/C35H29ClN4O6/c1-35(2,34(41)42)40-18-24-14-27(36)30(16-29(24)45-19-22-6-3-5-21(13-22)17-37)46-33-26-8-4-7-25(32(26)38-20-39-33)23-9-10-28-31(15-23)44-12-11-43-28/h3-10,13-16,20,40H,11-12,18-19H2,1-2H3,(H,41,42)/f/h40H
InChI_3D	1S/C35H29ClN4O6/c1-35(2,34(41)42)40-18-24-14-27(36)30(16-29(24)45-19-22-6-3-5-21(13-22)17-37)46-33-26-8-4-7-25(32(26)38-20-39-33)23-9-10-28-31(15-23)44-12-11-43-28/h3-10,13-16,20,40H,11-12,18-19H2,1-2H3,(H,41,42)/p+1
AuxInfo	1/1/N:31,32,2,3,4,8,6,5,7,9,29,30,10,12,11,13,1,33,34,14,15,19,17,20,18,16,26,22,24,25,23,21,27,28,35,46,36,37,38,39,40,43,41,42,45,44/E:(1,2)(41,42)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOO-OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s3;;s2;d7;;;;;;s1s4d10;s5;s7d11;d6s17;d8s10;d12;d16s18;s9;s11d22;d13s20;s13;s12d25;s16;;;s29;;;s20;s19;s28s31s32;t1;d14s21;s14d27;s33s35;d28;s22s29;s23s30;s28;s25s27;s24s34;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s39;/rC:4.9735,2.8946,0;7.5753,2.4008,0;;6.7063,2.8958,0;.8679,-.4977,0;0,1.0056,0;-.0023,3.0176,0;7.5781,1.3956,0;-.0067,4.0231,0;5.8431,1.3906,0;1.7337,3.015,0;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;.8677,4.5196,0;1.7386,4.0166,0;5.2048,-1.9939,0;3.4697,-1.999,0;3.4667,-3.0041,0;2.6038,-.4989,0;8.6833,-4.9789,0;1.7368,6.0244,0;2.6077,5.5214,0;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;.863,5.5224,0;2.6047,4.5165,0;9.5472,-4.4752,0;2.6037,-1.4989,0;6.7179,-1.1146,0;2.6021,-3.5066,0;8.0072,2.6527,0;-.4326,-.2506,0;6.7049,3.3958,0;.8677,-.9977,0;-.4337,1.2543,0;-.435,2.767,0;8.0126,1.1482,0;-.4394,4.2737,0;5.4101,1.1407,0;2.1662,2.7642,0;4.3444,-3.999,0;4.3381,-.9939,0;3.9064,1.258,0;1.416,6.4079,0;2.0585,6.4071,0;2.7792,5.9911,0;3.0999,5.4336,0;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	CHEMBL5190886_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190886_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190886_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190886_p7.sdf