CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191490 (2533822)

Formula C₂₀H₂₄Cl₂O₅

MW 415.31

InChIKey YAICDQLWMUPITC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 5.0195

PSA 68.9

MR 107.439

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.03656

PM7_Total_Energy_ev -4789.63909

PM7_Electronic_Energy_ev -37366.62141

PM7_Dipole_Debye 5.78648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 413.7

PM7_COSMO_Volue_cubic_ang 484.8

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.7627494728827457

OPENEYE_Name 5-[5-(3,4-dichloro-2-propyl-phenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one

SMILES c1cc(c(c(c1OCCCCCOc2coc(cc2=O)CO)CCC)Cl)Cl

Canonical_SMILES CCCc1c(OCCCCCOc2coc(cc2=O)CO)ccc(c1Cl)Cl

InChI 1/C20H24Cl2O5/c1-2-6-15-18(8-7-16(21)20(15)22)25-9-4-3-5-10-26-19-13-27-14(12-23)11-17(19)24/h7-8,11,13,23H,2-6,9-10,12H2,1H3

InChI_3D 1S/C20H24Cl2O5/c1-2-6-15-18(8-7-16(21)20(15)22)25-9-4-3-5-10-26-19-13-27-14(12-23)11-17(19)24/h7-8,11,13,23H,2-6,9-10,12H2,1H3

AuxInfo 1/0/N:12,15,16,17,18,13,2,1,19,20,7,14,8,10,3,5,11,4,9,6,26,27,23,21,24,25,22/rA:51nCCCCCCCCCCCCCCCCCCCCOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;d7;s7s9;;s3;s10;s12s13;;s16;s16;s17;s18;d11;s8s10;s14;s4s19;s9s20;s5;s6;s1;s2;s7;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:7.7986,1.4874,0;8.6617,.9824,0;8.6706,2.9875,0;7.7986,2.4874,0;9.5337,1.4825,0;9.5426,2.4876,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;7.6705,4.9875,0;8.6705,3.9875,0;-1.735,2.0001,0;8.6705,4.9875,0;4.333,1.4925,0;5.1998,1.9912,0;3.4663,.9937,0;6.0665,2.49,0;2.5995,.495,0;0,-1,0;0,2.0104,0;-2.6025,2.4976,0;6.9333,2.9887,0;1.7328,-.0038,0;10.3968,.9774,0;10.41,2.985,0;7.3649,1.2387,0;8.6596,.4824,0;-1.3001,.2469,0;1.3012,1.7514,0;7.6705,5.4875,0;7.6705,4.4875,0;7.1705,4.9874,0;9.1705,3.9875,0;8.1705,3.9875,0;-1.9837,1.5664,0;-1.4863,2.4339,0;9.1705,4.9875,0;8.6705,5.4875,0;4.5824,1.0591,0;4.0837,1.9258,0;4.9504,2.4246,0;5.4492,1.5578,0;3.7157,.5604,0;3.2169,1.4271,0;5.8172,2.9233,0;6.3159,2.0566,0;2.8489,.0616,0;2.3502,.9284,0;-3.0348,2.2463,0;

Duplicates CHEMBL5191490

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191490.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191490.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191490.sdf

Formula	C₂₀H₂₄Cl₂O₅
MW	415.31
InChIKey	YAICDQLWMUPITC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	5.0195
PSA	68.9
MR	107.439
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.03656
PM7_Total_Energy_ev	-4789.63909
PM7_Electronic_Energy_ev	-37366.62141
PM7_Dipole_Debye	5.78648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	413.7
PM7_COSMO_Volue_cubic_ang	484.8
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.7627494728827457
OPENEYE_Name	5-[5-(3,4-dichloro-2-propyl-phenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
SMILES	c1cc(c(c(c1OCCCCCOc2coc(cc2=O)CO)CCC)Cl)Cl
Canonical_SMILES	CCCc1c(OCCCCCOc2coc(cc2=O)CO)ccc(c1Cl)Cl
InChI	1/C20H24Cl2O5/c1-2-6-15-18(8-7-16(21)20(15)22)25-9-4-3-5-10-26-19-13-27-14(12-23)11-17(19)24/h7-8,11,13,23H,2-6,9-10,12H2,1H3
InChI_3D	1S/C20H24Cl2O5/c1-2-6-15-18(8-7-16(21)20(15)22)25-9-4-3-5-10-26-19-13-27-14(12-23)11-17(19)24/h7-8,11,13,23H,2-6,9-10,12H2,1H3
AuxInfo	1/0/N:12,15,16,17,18,13,2,1,19,20,7,14,8,10,3,5,11,4,9,6,26,27,23,21,24,25,22/rA:51nCCCCCCCCCCCCCCCCCCCCOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;d7;s7s9;;s3;s10;s12s13;;s16;s16;s17;s18;d11;s8s10;s14;s4s19;s9s20;s5;s6;s1;s2;s7;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:7.7986,1.4874,0;8.6617,.9824,0;8.6706,2.9875,0;7.7986,2.4874,0;9.5337,1.4825,0;9.5426,2.4876,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;7.6705,4.9875,0;8.6705,3.9875,0;-1.735,2.0001,0;8.6705,4.9875,0;4.333,1.4925,0;5.1998,1.9912,0;3.4663,.9937,0;6.0665,2.49,0;2.5995,.495,0;0,-1,0;0,2.0104,0;-2.6025,2.4976,0;6.9333,2.9887,0;1.7328,-.0038,0;10.3968,.9774,0;10.41,2.985,0;7.3649,1.2387,0;8.6596,.4824,0;-1.3001,.2469,0;1.3012,1.7514,0;7.6705,5.4875,0;7.6705,4.4875,0;7.1705,4.9874,0;9.1705,3.9875,0;8.1705,3.9875,0;-1.9837,1.5664,0;-1.4863,2.4339,0;9.1705,4.9875,0;8.6705,5.4875,0;4.5824,1.0591,0;4.0837,1.9258,0;4.9504,2.4246,0;5.4492,1.5578,0;3.7157,.5604,0;3.2169,1.4271,0;5.8172,2.9233,0;6.3159,2.0566,0;2.8489,.0616,0;2.3502,.9284,0;-3.0348,2.2463,0;
Duplicates	CHEMBL5191490
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191490.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191490.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191490.sdf