CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101512_m2_s0 (1603)

Formula C₁₉H₂₂Cl₂FO₅

MW 420.29

InChIKey CPGOAJGOPMOMRT-IKBMYYJKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.6035

PSA 86.99

MR 103.147

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.28559

PM7_Total_Energy_ev -5109.3159

PM7_Electronic_Energy_ev -40981.37273

PM7_Dipole_Debye 20.44224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.203

PM7_LUMO_Energy_ev 1.059

PM7_COSMO_Area_square_ang 374.51

PM7_COSMO_Volue_cubic_ang 472.47

PM7_Electron_Affinity_ev -1.059

PM7_Ionization_Energy_ev 5.203

PM7_Energy_Gap_ev 6.262

PM7_Global_Hardness_ev 3.131

PM7_Global_Softness_ev 0.31938677738741617

PM7_Chemical_Potential_ev -2.072

PM7_Electronigativity_ev 2.072

PM7_Back_Donation_Energy_ev -0.78275

PM7_Electrophilicity_ev 0.6855931012456085

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

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

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

InChI 1/C19H23Cl2FO5/c20-12-6-15(18(22)11-4-2-1-3-5-11)19(16(21)7-12)27-10-14(24)8-13(23)9-17(25)26/h6-7,13-14,23-24H,1-5,8-10H2,(H,25,26)/p-1/fC19H22Cl2FO5/q-1

InChI_3D 1S/C19H23Cl2FO5/c20-12-6-15(18(22)11-4-2-1-3-5-11)19(16(21)7-12)27-10-14(24)8-13(23)9-17(25)26/h6-7,13-14,23-24H,1-5,8-10H2,(H,25,26)/t13-,14+/m1/s1

AuxInfo 1/1/N:14,12,13,10,11,1,2,16,15,17,7,5,18,19,3,6,9,8,4,26,27,25,22,23,20,21,24/E:(2,3)(4,5)(25,26)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCO-OOOOFClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s3d7;;s7;s7;s10;s11;s12s13;s9;;;s15s16;s16s17;s9;d9;s18;s19;s4s17;s8;s5;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s23;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.3803,-1.3797,0;-2.3818,-.3797,0;-1.7527,8.0001,0;-1.5121,-1.8759,0;-3.2471,-1.8785,0;-1.5106,-2.8811,0;-3.2456,-2.8837,0;-2.3774,-3.3901,0;-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;-2.6202,8.4976,0;-2.7468,5.9972,0;-2.7409,3.9972,0;-1.735,2.0001,0;-3.2485,.119,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-1.3427,-1.4055,0;-1.0195,-1.9616,0;-3.7395,-1.9655,0;-3.4179,-1.4085,0;-1.0185,-2.7926,0;-1.3371,-3.3501,0;-3.4178,-3.3531,0;-3.738,-2.7966,0;-2.0547,-3.772,0;-2.699,-3.773,0;-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 CHEMBL101512_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101512_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101512_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101512_m2_s0.sdf

Formula	C₁₉H₂₂Cl₂FO₅
MW	420.29
InChIKey	CPGOAJGOPMOMRT-IKBMYYJKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.6035
PSA	86.99
MR	103.147
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.28559
PM7_Total_Energy_ev	-5109.3159
PM7_Electronic_Energy_ev	-40981.37273
PM7_Dipole_Debye	20.44224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.203
PM7_LUMO_Energy_ev	1.059
PM7_COSMO_Area_square_ang	374.51
PM7_COSMO_Volue_cubic_ang	472.47
PM7_Electron_Affinity_ev	-1.059
PM7_Ionization_Energy_ev	5.203
PM7_Energy_Gap_ev	6.262
PM7_Global_Hardness_ev	3.131
PM7_Global_Softness_ev	0.31938677738741617
PM7_Chemical_Potential_ev	-2.072
PM7_Electronigativity_ev	2.072
PM7_Back_Donation_Energy_ev	-0.78275
PM7_Electrophilicity_ev	0.6855931012456085
OPENEYE_Name	(3~{R},5~{S})-6-[2,4-dichloro-6-[cyclohexylidene(fluoro)methyl]phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1c(c(c(cc1Cl)Cl)OCC(CC(CC(=O)[O-])O)O)C(=C2CCCCC2)F
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1C(=C1CCCCC1)F)Cl
InChI	1/C19H23Cl2FO5/c20-12-6-15(18(22)11-4-2-1-3-5-11)19(16(21)7-12)27-10-14(24)8-13(23)9-17(25)26/h6-7,13-14,23-24H,1-5,8-10H2,(H,25,26)/p-1/fC19H22Cl2FO5/q-1
InChI_3D	1S/C19H23Cl2FO5/c20-12-6-15(18(22)11-4-2-1-3-5-11)19(16(21)7-12)27-10-14(24)8-13(23)9-17(25)26/h6-7,13-14,23-24H,1-5,8-10H2,(H,25,26)/t13-,14+/m1/s1
AuxInfo	1/1/N:14,12,13,10,11,1,2,16,15,17,7,5,18,19,3,6,9,8,4,26,27,25,22,23,20,21,24/E:(2,3)(4,5)(25,26)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCO-OOOOFClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s3d7;;s7;s7;s10;s11;s12s13;s9;;;s15s16;s16s17;s9;d9;s18;s19;s4s17;s8;s5;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s23;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.3803,-1.3797,0;-2.3818,-.3797,0;-1.7527,8.0001,0;-1.5121,-1.8759,0;-3.2471,-1.8785,0;-1.5106,-2.8811,0;-3.2456,-2.8837,0;-2.3774,-3.3901,0;-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;-2.6202,8.4976,0;-2.7468,5.9972,0;-2.7409,3.9972,0;-1.735,2.0001,0;-3.2485,.119,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-1.3427,-1.4055,0;-1.0195,-1.9616,0;-3.7395,-1.9655,0;-3.4179,-1.4085,0;-1.0185,-2.7926,0;-1.3371,-3.3501,0;-3.4178,-3.3531,0;-3.738,-2.7966,0;-2.0547,-3.772,0;-2.699,-3.773,0;-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	CHEMBL101512_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101512_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101512_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101512_m2_s0.sdf