CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186026_p0 (2527844)

Formula C₂₈H₂₄ClNO₇

MW 521.95

InChIKey JGGKJUFTCTYLEL-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.14

logP 4.7754

PSA 109.44

MR 141.621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.11787

PM7_Total_Energy_ev -6281.74364

PM7_Electronic_Energy_ev -57292.30122

PM7_Dipole_Debye 2.7326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 481.25

PM7_COSMO_Volue_cubic_ang 585.17

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 3.274589758308157

OPENEYE_Name (1~{R},2~{S},4~{R})-1-[[4-[(3-chlorophenyl)methoxy]-2-(2-oxochromen-4-yl)oxy-phenyl]methyl]-4-hydroxy-pyrrolidine-2-carboxylic acid

SMILES c1ccc2c(c1)c(cc(=O)o2)Oc3cc(ccc3CN4CC(CC4C(=O)O)O)OCc5cccc(c5)Cl

Canonical_SMILES O[C@@H]1C[C@H](N(C1)Cc1ccc(cc1Oc1cc(=O)oc2c1cccc2)OCc1cccc(c1)Cl)C(=O)O

InChI 1/C28H24ClNO7/c29-19-5-3-4-17(10-19)16-35-21-9-8-18(14-30-15-20(31)11-23(30)28(33)34)25(12-21)36-26-13-27(32)37-24-7-2-1-6-22(24)26/h1-10,12-13,20,23,31H,11,14-16H2,(H,33,34)/f/h33H

InChI_3D 1S/C28H24ClNO7/c29-19-5-3-4-17(10-19)16-35-21-9-8-18(14-30-15-20(31)11-23(30)28(33)34)25(12-21)36-26-13-27(32)37-24-7-2-1-6-22(24)26/h1-10,12-13,20,23,31H,11,14-16H2,(H,33,34)/t20-,23+/m1/s1

AuxInfo 1/1/N:1,2,3,5,9,4,7,6,8,10,23,11,19,27,24,28,13,14,18,26,16,12,25,15,17,20,21,22,37,29,34,30,31,33,36,35,32/E:(33,34)/F:1,2,3,5,9,4,7,6,8,10,23,11,19,27,24,28,13,14,18,26,16,12,25,15,17,20,21,22,37,29,34,30,33,31,36,35,32/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d6;s3;;;d4;s5d10;s6;d7s12;s8d11;s11d14;d9s10;;s12d19;s19;;;;s22s23;s23s24;s14;s13;s24s25s27;d21;d22;s15s21;s22;s26;s17s20;s16s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s33;s34;/rC:5.4927,1.6803,0;6.3628,2.1846,0;-2.1324,9.0361,0;4.6267,2.1816,0;-1.2655,8.5374,0;-.375,4.0413,0;6.3671,3.1904,0;-.3766,5.0413,0;-3.0006,8.5296,0;-2.1264,7.0309,0;1.3585,5.049,0;4.6211,3.1816,0;-1.2581,7.5374,0;.4977,3.5426,0;5.4915,3.6878,0;.4857,5.5477,0;1.3689,4.0439,0;-3.0021,7.5244,0;3.7463,4.6859,0;3.7522,3.6796,0;4.6169,5.192,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.4993,2.5426,0;-.3892,7.0426,0;.5008,1.5426,0;4.6128,6.192,0;-2.7143,.8292,0;5.4934,4.6919,0;-2.0108,-.7535,0;2.7127,-.3666,0;2.8884,3.1757,0;.4798,6.5477,0;-3.8658,7.0206,0;5.4929,1.1803,0;6.7955,1.9341,0;-2.1339,9.5361,0;4.1943,1.9306,0;-.8336,8.7894,0;-.8073,3.79,0;6.7998,3.441,0;-.8107,5.2894,0;-3.434,8.7789,0;-2.1227,6.5309,0;1.7896,5.3022,0;3.3122,4.934,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;-.6366,6.6081,0;-.1417,7.477,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates CHEMBL5186026_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186026_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186026_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186026_p0.sdf

Formula	C₂₈H₂₄ClNO₇
MW	521.95
InChIKey	JGGKJUFTCTYLEL-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.14
logP	4.7754
PSA	109.44
MR	141.621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.11787
PM7_Total_Energy_ev	-6281.74364
PM7_Electronic_Energy_ev	-57292.30122
PM7_Dipole_Debye	2.7326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	481.25
PM7_COSMO_Volue_cubic_ang	585.17
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	3.274589758308157
OPENEYE_Name	(1~{R},2~{S},4~{R})-1-[[4-[(3-chlorophenyl)methoxy]-2-(2-oxochromen-4-yl)oxy-phenyl]methyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	c1ccc2c(c1)c(cc(=O)o2)Oc3cc(ccc3CN4CC(CC4C(=O)O)O)OCc5cccc(c5)Cl
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)Cc1ccc(cc1Oc1cc(=O)oc2c1cccc2)OCc1cccc(c1)Cl)C(=O)O
InChI	1/C28H24ClNO7/c29-19-5-3-4-17(10-19)16-35-21-9-8-18(14-30-15-20(31)11-23(30)28(33)34)25(12-21)36-26-13-27(32)37-24-7-2-1-6-22(24)26/h1-10,12-13,20,23,31H,11,14-16H2,(H,33,34)/f/h33H
InChI_3D	1S/C28H24ClNO7/c29-19-5-3-4-17(10-19)16-35-21-9-8-18(14-30-15-20(31)11-23(30)28(33)34)25(12-21)36-26-13-27(32)37-24-7-2-1-6-22(24)26/h1-10,12-13,20,23,31H,11,14-16H2,(H,33,34)/t20-,23+/m1/s1
AuxInfo	1/1/N:1,2,3,5,9,4,7,6,8,10,23,11,19,27,24,28,13,14,18,26,16,12,25,15,17,20,21,22,37,29,34,30,31,33,36,35,32/E:(33,34)/F:1,2,3,5,9,4,7,6,8,10,23,11,19,27,24,28,13,14,18,26,16,12,25,15,17,20,21,22,37,29,34,30,33,31,36,35,32/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d6;s3;;;d4;s5d10;s6;d7s12;s8d11;s11d14;d9s10;;s12d19;s19;;;;s22s23;s23s24;s14;s13;s24s25s27;d21;d22;s15s21;s22;s26;s17s20;s16s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s33;s34;/rC:5.4927,1.6803,0;6.3628,2.1846,0;-2.1324,9.0361,0;4.6267,2.1816,0;-1.2655,8.5374,0;-.375,4.0413,0;6.3671,3.1904,0;-.3766,5.0413,0;-3.0006,8.5296,0;-2.1264,7.0309,0;1.3585,5.049,0;4.6211,3.1816,0;-1.2581,7.5374,0;.4977,3.5426,0;5.4915,3.6878,0;.4857,5.5477,0;1.3689,4.0439,0;-3.0021,7.5244,0;3.7463,4.6859,0;3.7522,3.6796,0;4.6169,5.192,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.4993,2.5426,0;-.3892,7.0426,0;.5008,1.5426,0;4.6128,6.192,0;-2.7143,.8292,0;5.4934,4.6919,0;-2.0108,-.7535,0;2.7127,-.3666,0;2.8884,3.1757,0;.4798,6.5477,0;-3.8658,7.0206,0;5.4929,1.1803,0;6.7955,1.9341,0;-2.1339,9.5361,0;4.1943,1.9306,0;-.8336,8.7894,0;-.8073,3.79,0;6.7998,3.441,0;-.8107,5.2894,0;-3.434,8.7789,0;-2.1227,6.5309,0;1.7896,5.3022,0;3.3122,4.934,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;-.6366,6.6081,0;-.1417,7.477,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	CHEMBL5186026_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186026_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186026_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186026_p0.sdf