CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198256 (2541173)

Formula C₁₉H₂₀ClNO₈

MW 425.82

InChIKey YKLJBGCQFDWDIL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.01

logP 0.5496

PSA 148.71

MR 101.834

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.28636

PM7_Total_Energy_ev -5418.65912

PM7_Electronic_Energy_ev -41040.41903

PM7_Dipole_Debye 6.74072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 405.53

PM7_COSMO_Volue_cubic_ang 458.63

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 3.100811728395062

OPENEYE_Name 5-chloro-2-hydroxy-~{N}-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]benzamide

SMILES c1cc(ccc1NC(=O)c2cc(ccc2O)Cl)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)NC(=O)c2cc(Cl)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H20ClNO8/c20-9-1-6-13(23)12(7-9)18(27)21-10-2-4-11(5-3-10)28-19-17(26)16(25)15(24)14(8-22)29-19/h1-7,14-17,19,22-26H,8H2,(H,21,27)/f/h21H

InChI_3D 1S/C19H20ClNO8/c20-9-1-6-13(23)12(7-9)18(27)21-10-2-4-11(5-3-10)28-19-17(26)16(25)15(24)14(8-22)29-19/h1-7,14-17,19,22-26H,8H2,(H,21,27)/t14-,15-,16+,17-,19-/m1/s1

AuxInfo 1/1/N:6,1,2,3,4,5,7,19,12,9,10,8,11,17,15,14,16,13,18,29,20,27,23,25,24,26,21,28,22/E:(2,3)(4,5)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOOOOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s14;s14;s15;s16;s17;s9s13;d13;s17s18;s11;s14;s15;s16;s19;s10s18;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s18;s19;s19;s20;s23;s24;s25;s26;s27;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;7.8284,5.3419,0;8.4727,4.5703,0;7.1408,3.4584,0;6.4966,4.23,0;4.1799,2.9521,0;2.1987,2.6108,0;6.8437,5.1679,0;8.1321,3.6246,0;5.5111,4.0602,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.1654,3.1219,0;4.8713,4.8288,0;0,2.0104,0;6.2028,5.9355,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;8.773,2.857,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;7.9999,5.8116,0;8.965,4.6574,0;6.9672,2.9895,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.4853,2.7376,0;5.7102,5.8499,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates CHEMBL5198256

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198256.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198256.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198256.sdf

Formula	C₁₉H₂₀ClNO₈
MW	425.82
InChIKey	YKLJBGCQFDWDIL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.01
logP	0.5496
PSA	148.71
MR	101.834
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.28636
PM7_Total_Energy_ev	-5418.65912
PM7_Electronic_Energy_ev	-41040.41903
PM7_Dipole_Debye	6.74072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	405.53
PM7_COSMO_Volue_cubic_ang	458.63
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	3.100811728395062
OPENEYE_Name	5-chloro-2-hydroxy-~{N}-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]benzamide
SMILES	c1cc(ccc1NC(=O)c2cc(ccc2O)Cl)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)NC(=O)c2cc(Cl)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H20ClNO8/c20-9-1-6-13(23)12(7-9)18(27)21-10-2-4-11(5-3-10)28-19-17(26)16(25)15(24)14(8-22)29-19/h1-7,14-17,19,22-26H,8H2,(H,21,27)/f/h21H
InChI_3D	1S/C19H20ClNO8/c20-9-1-6-13(23)12(7-9)18(27)21-10-2-4-11(5-3-10)28-19-17(26)16(25)15(24)14(8-22)29-19/h1-7,14-17,19,22-26H,8H2,(H,21,27)/t14-,15-,16+,17-,19-/m1/s1
AuxInfo	1/1/N:6,1,2,3,4,5,7,19,12,9,10,8,11,17,15,14,16,13,18,29,20,27,23,25,24,26,21,28,22/E:(2,3)(4,5)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOOOOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s14;s14;s15;s16;s17;s9s13;d13;s17s18;s11;s14;s15;s16;s19;s10s18;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s18;s19;s19;s20;s23;s24;s25;s26;s27;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;7.8284,5.3419,0;8.4727,4.5703,0;7.1408,3.4584,0;6.4966,4.23,0;4.1799,2.9521,0;2.1987,2.6108,0;6.8437,5.1679,0;8.1321,3.6246,0;5.5111,4.0602,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.1654,3.1219,0;4.8713,4.8288,0;0,2.0104,0;6.2028,5.9355,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;8.773,2.857,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;7.9999,5.8116,0;8.965,4.6574,0;6.9672,2.9895,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.4853,2.7376,0;5.7102,5.8499,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	CHEMBL5198256
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198256.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198256.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198256.sdf