CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193317_p0 (2535805)

Formula C₂₈H₂₄ClNO₇

MW 521.95

InChIKey OLEVEKLKZAMIHJ-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 -188.64102

PM7_Total_Energy_ev -6281.74874

PM7_Electronic_Energy_ev -57730.19622

PM7_Dipole_Debye 2.06242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 476.71

PM7_COSMO_Volue_cubic_ang 585.45

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 3.2136757125530626

OPENEYE_Name (1~{R},2~{S},4~{R})-1-[[4-[(2-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)OCc5ccccc5Cl

Canonical_SMILES O[C@@H]1C[C@H](N(C1)Cc1ccc(cc1Oc1cc(=O)oc2c1cccc2)OCc1ccccc1Cl)C(=O)O

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

InChI_3D 1S/C28H24ClNO7/c29-22-7-3-1-5-18(22)16-35-20-10-9-17(14-30-15-19(31)11-23(30)28(33)34)25(12-20)36-26-13-27(32)37-24-8-4-2-6-21(24)26/h1-10,12-13,19,23,31H,11,14-16H2,(H,33,34)/t19-,23+/m1/s1

AuxInfo 1/1/N:2,1,4,3,6,5,10,8,7,9,23,11,19,27,24,28,13,14,26,16,12,18,25,15,17,20,21,22,37,29,34,30,31,33,36,35,32/E:(33,34)/F:2,1,4,3,6,5,10,8,7,9,23,11,19,27,24,28,13,14,26,16,12,18,25,15,17,20,21,22,37,29,34,30,33,31,36,35,32/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;d7;s4;;d5;s7;d6;d8s12;s9d11;s11d13;d10s14;;s12d19;s19;;;;s22s23;s23s24;s13;s14;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;-2.9932,7.5219,0;6.3628,2.1846,0;-3.005,8.5219,0;4.6267,2.1816,0;-2.1242,7.0271,0;-.375,4.0413,0;6.3671,3.1904,0;-.3766,5.0413,0;-2.139,9.0322,0;1.3585,5.049,0;4.6211,3.1816,0;.4977,3.5426,0;-1.2581,7.5374,0;5.4915,3.6878,0;.4857,5.5477,0;1.3689,4.0439,0;-1.2611,8.5426,0;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;-.3996,9.0502,0;5.4929,1.1803,0;-3.424,7.2681,0;6.7955,1.9341,0;-3.4406,8.7674,0;4.1943,1.9306,0;-2.1205,6.5271,0;-.8073,3.79,0;6.7998,3.441,0;-.8107,5.2894,0;-2.1449,9.5322,0;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;-.1417,7.477,0;-.6366,6.6081,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates CHEMBL5193317_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193317_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193317_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193317_p0.sdf

Formula	C₂₈H₂₄ClNO₇
MW	521.95
InChIKey	OLEVEKLKZAMIHJ-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	-188.64102
PM7_Total_Energy_ev	-6281.74874
PM7_Electronic_Energy_ev	-57730.19622
PM7_Dipole_Debye	2.06242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	476.71
PM7_COSMO_Volue_cubic_ang	585.45
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	3.2136757125530626
OPENEYE_Name	(1~{R},2~{S},4~{R})-1-[[4-[(2-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)OCc5ccccc5Cl
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)Cc1ccc(cc1Oc1cc(=O)oc2c1cccc2)OCc1ccccc1Cl)C(=O)O
InChI	1/C28H24ClNO7/c29-22-7-3-1-5-18(22)16-35-20-10-9-17(14-30-15-19(31)11-23(30)28(33)34)25(12-20)36-26-13-27(32)37-24-8-4-2-6-21(24)26/h1-10,12-13,19,23,31H,11,14-16H2,(H,33,34)/f/h33H
InChI_3D	1S/C28H24ClNO7/c29-22-7-3-1-5-18(22)16-35-20-10-9-17(14-30-15-19(31)11-23(30)28(33)34)25(12-20)36-26-13-27(32)37-24-8-4-2-6-21(24)26/h1-10,12-13,19,23,31H,11,14-16H2,(H,33,34)/t19-,23+/m1/s1
AuxInfo	1/1/N:2,1,4,3,6,5,10,8,7,9,23,11,19,27,24,28,13,14,26,16,12,18,25,15,17,20,21,22,37,29,34,30,31,33,36,35,32/E:(33,34)/F:2,1,4,3,6,5,10,8,7,9,23,11,19,27,24,28,13,14,26,16,12,18,25,15,17,20,21,22,37,29,34,30,33,31,36,35,32/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;d7;s4;;d5;s7;d6;d8s12;s9d11;s11d13;d10s14;;s12d19;s19;;;;s22s23;s23s24;s13;s14;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;-2.9932,7.5219,0;6.3628,2.1846,0;-3.005,8.5219,0;4.6267,2.1816,0;-2.1242,7.0271,0;-.375,4.0413,0;6.3671,3.1904,0;-.3766,5.0413,0;-2.139,9.0322,0;1.3585,5.049,0;4.6211,3.1816,0;.4977,3.5426,0;-1.2581,7.5374,0;5.4915,3.6878,0;.4857,5.5477,0;1.3689,4.0439,0;-1.2611,8.5426,0;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;-.3996,9.0502,0;5.4929,1.1803,0;-3.424,7.2681,0;6.7955,1.9341,0;-3.4406,8.7674,0;4.1943,1.9306,0;-2.1205,6.5271,0;-.8073,3.79,0;6.7998,3.441,0;-.8107,5.2894,0;-2.1449,9.5322,0;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;-.1417,7.477,0;-.6366,6.6081,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	CHEMBL5193317_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193317_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193317_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193317_p0.sdf