CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196746_p7 (2539570)

Formula C₃₉H₄₄ClN₄O₇

MW 716.25

InChIKey GAHAAXVCUIJGRN-NAIWRULVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.69

logP 4.62668

PSA 163.18

MR 199.665

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.46915

PM7_Total_Energy_ev -8454.95358

PM7_Electronic_Energy_ev -103446.84778

PM7_Dipole_Debye 12.09431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.986

PM7_LUMO_Energy_ev -3.175

PM7_COSMO_Area_square_ang 603.28

PM7_COSMO_Volue_cubic_ang 869.84

PM7_Electron_Affinity_ev 3.175

PM7_Ionization_Energy_ev 10.986

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -7.0805

PM7_Electronigativity_ev 7.0805

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 6.418317789015491

OPENEYE_Name (2~{S})-2-[[5-chloro-2-[(5-cyano-3-pyridyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]-2-methyl-phenyl]methoxy]phenyl]methylammonio]-3-hydroxy-propanoate

SMILES C(#N)c1cc(cnc1)COc2cc(c(cc2C[NH2+]C(C(=O)[O-])CO)Cl)OCc3cccc(c3C)c4cccc(c4)OCCC[NH+]5CCC(CC5)O

Canonical_SMILES N#Cc1cncc(c1)COc1cc(OCc2cccc(c2C)c2cccc(c2)OCCC[N@@H+]2CC[C@H](CC2)O)c(cc1C[NH2+][C@H](C(=O)O)CO)Cl

InChI 1/C39H43ClN4O7/c1-26-30(6-3-8-34(26)29-5-2-7-33(16-29)49-14-4-11-44-12-9-32(46)10-13-44)25-51-38-18-37(50-24-28-15-27(19-41)20-42-21-28)31(17-35(38)40)22-43-36(23-45)39(47)48/h2-3,5-8,15-18,20-21,32,36,43,45-46H,4,9-14,22-25H2,1H3,(H,47,48)/p+1/fC39H44ClN4O7/h43-44H/q+1

InChI_3D 1S/C39H43ClN4O7/c1-26-30(6-3-8-34(26)29-5-2-7-33(16-29)49-14-4-11-44-12-9-32(46)10-13-44)25-51-38-18-37(50-24-28-15-27(19-41)20-42-21-28)31(17-35(38)40)22-43-36(23-45)39(47)48/h2-3,5-8,15-18,20-21,32,36,43,45-46H,4,9-14,22-25H2,1H3,(H,47,48)/p+2/t36-/m0/s1

AuxInfo 1/1/N:31,3,2,35,5,6,7,4,26,27,36,28,29,37,8,9,10,11,1,12,13,32,38,34,33,20,14,18,15,17,19,30,21,16,24,39,22,23,25,51,40,41,43,42,47,46,44,45,50,48,49/E:(9,10)(12,13)(47,48)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OO-OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;;;;;;;s1d8s12;s5d9;s4s15;d6;s8d13;d10;d16s17;d7s9;d11s19;s11;s10d23;;;;s26;s27;s26s27;s20;s19;s17;s18;;s35;s35;;s25s38;t1;d12s13;s28s29s36;s32s39;d25;s25;s30;s38;s22s34;s23s33;s21s37;s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;s46;s47;s42;s43;/rC:-1.7328,-.0038,0;7.7988,3.4951,0;7.8174,8.2464,0;7.8032,4.4951,0;7.8086,7.2464,0;6.9335,2.9938,0;6.9498,8.7541,0;;6.0735,7.2567,0;5.2,-.0087,0;3.4634,.9938,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;6.9411,6.749,0;6.9334,4.999,0;6.0637,3.4977,0;.8675,.4975,0;4.3287,-.51,0;6.0592,4.5028,0;6.0735,8.2618,0;3.4648,-.0063,0;4.3347,1.4951,0;5.2074,.9964,0;5.32,-3.5129,0;3.6035,14.1245,0;4.9369,15.2345,0;4.2466,13.3519,0;5.5801,14.462,0;3.9519,15.0618,0;5.1939,5.0041,0;4.3258,-1.51,0;5.1984,2.9964,0;1.7328,-.0038,0;5.2221,10.7668,0;5.2279,11.7668,0;5.2162,9.7668,0;4.3171,-4.51,0;4.32,-3.51,0;-2.5981,-.505,0;0,2.0104,0;5.2382,13.5168,0;4.3229,-2.51,0;5.8175,-4.3804,0;5.8225,-2.6484,0;3.957,16.8118,0;4.3142,-5.51,0;2.5981,-.505,0;4.3332,2.4951,0;5.2104,8.7669,0;6.0741,1.4951,0;8.2315,3.2445,0;8.2522,8.4933,0;8.2369,4.7439,0;8.2401,6.9939,0;6.9335,2.4938,0;6.9542,9.2541,0;0,-.5,0;5.6398,7.0079,0;5.6319,-.2606,0;3.0304,1.2438,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.172,14.377,0;3.2803,13.743,0;5.3707,15.4833,0;4.7668,15.7047,0;3.8122,13.1045,0;4.414,12.8808,0;6.0131,14.212,0;5.9022,14.8444,0;3.4599,15.1511,0;5.4446,5.4367,0;4.9433,4.5714,0;4.7613,5.2547,0;4.8258,-1.5115,0;3.8258,-1.5086,0;4.9478,3.429,0;5.4491,2.5638,0;1.4822,-.4364,0;1.9834,.4289,0;4.7221,10.7698,0;5.7221,10.7639,0;5.7279,11.7639,0;4.7279,11.7697,0;4.7162,9.7698,0;5.7162,9.7639,0;4.8171,-4.5115,0;3.8171,-4.5086,0;3.82,-3.5086,0;4.8229,-2.5115,0;3.5247,17.0631,0;4.7465,-5.7613,0;5.7304,13.429,0;3.8229,-2.5086,0;

Duplicates CHEMBL5196746_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196746_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196746_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196746_p7.sdf

Formula	C₃₉H₄₄ClN₄O₇
MW	716.25
InChIKey	GAHAAXVCUIJGRN-NAIWRULVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.69
logP	4.62668
PSA	163.18
MR	199.665
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.46915
PM7_Total_Energy_ev	-8454.95358
PM7_Electronic_Energy_ev	-103446.84778
PM7_Dipole_Debye	12.09431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.986
PM7_LUMO_Energy_ev	-3.175
PM7_COSMO_Area_square_ang	603.28
PM7_COSMO_Volue_cubic_ang	869.84
PM7_Electron_Affinity_ev	3.175
PM7_Ionization_Energy_ev	10.986
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-7.0805
PM7_Electronigativity_ev	7.0805
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	6.418317789015491
OPENEYE_Name	(2~{S})-2-[[5-chloro-2-[(5-cyano-3-pyridyl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-ium-1-yl)propoxy]phenyl]-2-methyl-phenyl]methoxy]phenyl]methylammonio]-3-hydroxy-propanoate
SMILES	C(#N)c1cc(cnc1)COc2cc(c(cc2C[NH2+]C(C(=O)[O-])CO)Cl)OCc3cccc(c3C)c4cccc(c4)OCCC[NH+]5CCC(CC5)O
Canonical_SMILES	N#Cc1cncc(c1)COc1cc(OCc2cccc(c2C)c2cccc(c2)OCCC[N@@H+]2CC[C@H](CC2)O)c(cc1C[NH2+][C@H](C(=O)O)CO)Cl
InChI	1/C39H43ClN4O7/c1-26-30(6-3-8-34(26)29-5-2-7-33(16-29)49-14-4-11-44-12-9-32(46)10-13-44)25-51-38-18-37(50-24-28-15-27(19-41)20-42-21-28)31(17-35(38)40)22-43-36(23-45)39(47)48/h2-3,5-8,15-18,20-21,32,36,43,45-46H,4,9-14,22-25H2,1H3,(H,47,48)/p+1/fC39H44ClN4O7/h43-44H/q+1
InChI_3D	1S/C39H43ClN4O7/c1-26-30(6-3-8-34(26)29-5-2-7-33(16-29)49-14-4-11-44-12-9-32(46)10-13-44)25-51-38-18-37(50-24-28-15-27(19-41)20-42-21-28)31(17-35(38)40)22-43-36(23-45)39(47)48/h2-3,5-8,15-18,20-21,32,36,43,45-46H,4,9-14,22-25H2,1H3,(H,47,48)/p+2/t36-/m0/s1
AuxInfo	1/1/N:31,3,2,35,5,6,7,4,26,27,36,28,29,37,8,9,10,11,1,12,13,32,38,34,33,20,14,18,15,17,19,30,21,16,24,39,22,23,25,51,40,41,43,42,47,46,44,45,50,48,49/E:(9,10)(12,13)(47,48)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OO-OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;;;;;;;s1d8s12;s5d9;s4s15;d6;s8d13;d10;d16s17;d7s9;d11s19;s11;s10d23;;;;s26;s27;s26s27;s20;s19;s17;s18;;s35;s35;;s25s38;t1;d12s13;s28s29s36;s32s39;d25;s25;s30;s38;s22s34;s23s33;s21s37;s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;s46;s47;s42;s43;/rC:-1.7328,-.0038,0;7.7988,3.4951,0;7.8174,8.2464,0;7.8032,4.4951,0;7.8086,7.2464,0;6.9335,2.9938,0;6.9498,8.7541,0;;6.0735,7.2567,0;5.2,-.0087,0;3.4634,.9938,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;6.9411,6.749,0;6.9334,4.999,0;6.0637,3.4977,0;.8675,.4975,0;4.3287,-.51,0;6.0592,4.5028,0;6.0735,8.2618,0;3.4648,-.0063,0;4.3347,1.4951,0;5.2074,.9964,0;5.32,-3.5129,0;3.6035,14.1245,0;4.9369,15.2345,0;4.2466,13.3519,0;5.5801,14.462,0;3.9519,15.0618,0;5.1939,5.0041,0;4.3258,-1.51,0;5.1984,2.9964,0;1.7328,-.0038,0;5.2221,10.7668,0;5.2279,11.7668,0;5.2162,9.7668,0;4.3171,-4.51,0;4.32,-3.51,0;-2.5981,-.505,0;0,2.0104,0;5.2382,13.5168,0;4.3229,-2.51,0;5.8175,-4.3804,0;5.8225,-2.6484,0;3.957,16.8118,0;4.3142,-5.51,0;2.5981,-.505,0;4.3332,2.4951,0;5.2104,8.7669,0;6.0741,1.4951,0;8.2315,3.2445,0;8.2522,8.4933,0;8.2369,4.7439,0;8.2401,6.9939,0;6.9335,2.4938,0;6.9542,9.2541,0;0,-.5,0;5.6398,7.0079,0;5.6319,-.2606,0;3.0304,1.2438,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.172,14.377,0;3.2803,13.743,0;5.3707,15.4833,0;4.7668,15.7047,0;3.8122,13.1045,0;4.414,12.8808,0;6.0131,14.212,0;5.9022,14.8444,0;3.4599,15.1511,0;5.4446,5.4367,0;4.9433,4.5714,0;4.7613,5.2547,0;4.8258,-1.5115,0;3.8258,-1.5086,0;4.9478,3.429,0;5.4491,2.5638,0;1.4822,-.4364,0;1.9834,.4289,0;4.7221,10.7698,0;5.7221,10.7639,0;5.7279,11.7639,0;4.7279,11.7697,0;4.7162,9.7698,0;5.7162,9.7639,0;4.8171,-4.5115,0;3.8171,-4.5086,0;3.82,-3.5086,0;4.8229,-2.5115,0;3.5247,17.0631,0;4.7465,-5.7613,0;5.7304,13.429,0;3.8229,-2.5086,0;
Duplicates	CHEMBL5196746_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196746_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196746_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196746_p7.sdf