CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101806_m2_s0 (1940)

Formula C₁₉H₂₃Cl₂O₆

MW 418.29

InChIKey PEXIVRSEMGWJFU-VGAYEOPTNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.7218

PSA 104.06

MR 103.2

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.75136

PM7_Total_Energy_ev -4952.72439

PM7_Electronic_Energy_ev -39818.16985

PM7_Dipole_Debye 23.94913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.335

PM7_LUMO_Energy_ev 0.598

PM7_COSMO_Area_square_ang 390.96

PM7_COSMO_Volue_cubic_ang 473.09

PM7_Electron_Affinity_ev -0.598

PM7_Ionization_Energy_ev 5.335

PM7_Energy_Gap_ev 5.933

PM7_Global_Hardness_ev 2.9665

PM7_Global_Softness_ev 0.33709758975223325

PM7_Chemical_Potential_ev -2.3685

PM7_Electronigativity_ev 2.3685

PM7_Back_Donation_Energy_ev -0.741625

PM7_Electrophilicity_ev 0.9455237232428788

OPENEYE_Name (3~{R},5~{S})-6-[2,4-dichloro-6-(cyclohexanecarbonyl)phenoxy]-3,5-dihydroxy-hexanoate

SMILES c1c(c(c(cc1Cl)Cl)OCC(CC(CC(=O)[O-])O)O)C(=O)C2CCCCC2

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1C(=O)C1CCCCC1)Cl

InChI 1/C19H24Cl2O6/c20-12-6-15(18(26)11-4-2-1-3-5-11)19(16(21)7-12)27-10-14(23)8-13(22)9-17(24)25/h6-7,11,13-14,22-23H,1-5,8-10H2,(H,24,25)/p-1/fC19H23Cl2O6/q-1

InChI_3D 1S/C19H24Cl2O6/c20-12-6-15(18(26)11-4-2-1-3-5-11)19(16(21)7-12)27-10-14(23)8-13(22)9-17(24)25/h6-7,11,13-14,22-23H,1-5,8-10H2,(H,24,25)/t13-,14+/m1/s1

AuxInfo 1/1/N:9,10,11,12,13,1,2,16,15,17,14,5,18,19,3,6,8,7,4,26,27,23,24,20,22,21,25/E:(2,3)(4,5)(24,25)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCO-OOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;;;s9;s9;s10;s11;s7s12s13;s8;;;s15s16;s16s17;s8;d7;d8;s18;s19;s4s17;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;s24;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.7527,8.0001,0;-3.0233,-3.2931,0;-3.3676,-2.3542,0;-2.0391,-3.4702,0;-2.7211,-1.5845,0;-1.3925,-2.7005,0;-1.7303,-1.7538,0;-1.7497,7.0001,0;-1.7438,5.0001,0;-1.7379,3.0001,0;-1.7468,6.0001,0;-1.7409,4.0001,0;-.8882,8.5027,0;-2.5995,.495,0;-2.6202,8.4976,0;-2.7468,5.9972,0;-2.7409,3.9972,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-3.0241,-3.7931,0;-3.5157,-3.3802,0;-3.8002,-2.6049,0;-3.6892,-1.9714,0;-1.6064,-3.7208,0;-2.2112,-3.9396,0;-3.1544,-1.3352,0;-2.5517,-1.1141,0;-.9584,-2.4524,0;-1.0721,-3.0843,0;-1.2376,-1.6682,0;-2.2497,6.9986,0;-1.2498,7.0016,0;-2.2438,4.9987,0;-1.2439,5.0016,0;-2.2379,2.9987,0;-1.2379,3.0016,0;-1.2468,6.0016,0;-1.2409,4.0016,0;-2.9981,6.4294,0;-2.9922,4.4295,0;

Duplicates CHEMBL101806_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101806_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101806_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101806_m2_s0.sdf

Formula	C₁₉H₂₃Cl₂O₆
MW	418.29
InChIKey	PEXIVRSEMGWJFU-VGAYEOPTNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.7218
PSA	104.06
MR	103.2
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.75136
PM7_Total_Energy_ev	-4952.72439
PM7_Electronic_Energy_ev	-39818.16985
PM7_Dipole_Debye	23.94913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.335
PM7_LUMO_Energy_ev	0.598
PM7_COSMO_Area_square_ang	390.96
PM7_COSMO_Volue_cubic_ang	473.09
PM7_Electron_Affinity_ev	-0.598
PM7_Ionization_Energy_ev	5.335
PM7_Energy_Gap_ev	5.933
PM7_Global_Hardness_ev	2.9665
PM7_Global_Softness_ev	0.33709758975223325
PM7_Chemical_Potential_ev	-2.3685
PM7_Electronigativity_ev	2.3685
PM7_Back_Donation_Energy_ev	-0.741625
PM7_Electrophilicity_ev	0.9455237232428788
OPENEYE_Name	(3~{R},5~{S})-6-[2,4-dichloro-6-(cyclohexanecarbonyl)phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1c(c(c(cc1Cl)Cl)OCC(CC(CC(=O)[O-])O)O)C(=O)C2CCCCC2
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1C(=O)C1CCCCC1)Cl
InChI	1/C19H24Cl2O6/c20-12-6-15(18(26)11-4-2-1-3-5-11)19(16(21)7-12)27-10-14(23)8-13(22)9-17(24)25/h6-7,11,13-14,22-23H,1-5,8-10H2,(H,24,25)/p-1/fC19H23Cl2O6/q-1
InChI_3D	1S/C19H24Cl2O6/c20-12-6-15(18(26)11-4-2-1-3-5-11)19(16(21)7-12)27-10-14(23)8-13(22)9-17(24)25/h6-7,11,13-14,22-23H,1-5,8-10H2,(H,24,25)/t13-,14+/m1/s1
AuxInfo	1/1/N:9,10,11,12,13,1,2,16,15,17,14,5,18,19,3,6,8,7,4,26,27,23,24,20,22,21,25/E:(2,3)(4,5)(24,25)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCO-OOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;;;s9;s9;s10;s11;s7s12s13;s8;;;s15s16;s16s17;s8;d7;d8;s18;s19;s4s17;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;s24;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.7527,8.0001,0;-3.0233,-3.2931,0;-3.3676,-2.3542,0;-2.0391,-3.4702,0;-2.7211,-1.5845,0;-1.3925,-2.7005,0;-1.7303,-1.7538,0;-1.7497,7.0001,0;-1.7438,5.0001,0;-1.7379,3.0001,0;-1.7468,6.0001,0;-1.7409,4.0001,0;-.8882,8.5027,0;-2.5995,.495,0;-2.6202,8.4976,0;-2.7468,5.9972,0;-2.7409,3.9972,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-3.0241,-3.7931,0;-3.5157,-3.3802,0;-3.8002,-2.6049,0;-3.6892,-1.9714,0;-1.6064,-3.7208,0;-2.2112,-3.9396,0;-3.1544,-1.3352,0;-2.5517,-1.1141,0;-.9584,-2.4524,0;-1.0721,-3.0843,0;-1.2376,-1.6682,0;-2.2497,6.9986,0;-1.2498,7.0016,0;-2.2438,4.9987,0;-1.2439,5.0016,0;-2.2379,2.9987,0;-1.2379,3.0016,0;-1.2468,6.0016,0;-1.2409,4.0016,0;-2.9981,6.4294,0;-2.9922,4.4295,0;
Duplicates	CHEMBL101806_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101806_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101806_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101806_m2_s0.sdf