CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100721_m2_s0 (763)

Formula C₂₅H₂₁Cl₂F₂O₅

MW 510.34

InChIKey VQWSITRBHPOQTC-ZHMHRWBRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 13

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 2

XLogP3 0

XLogP 5.95

logP 5.4172

PSA 86.99

MR 124.94

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.00588

PM7_Total_Energy_ev -6297.81625

PM7_Electronic_Energy_ev -54330.0431

PM7_Dipole_Debye 17.61099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.527

PM7_LUMO_Energy_ev 1.1

PM7_COSMO_Area_square_ang 449.59

PM7_COSMO_Volue_cubic_ang 564.59

PM7_Electron_Affinity_ev -1.1

PM7_Ionization_Energy_ev 5.527

PM7_Energy_Gap_ev 6.627

PM7_Global_Hardness_ev 3.3135

PM7_Global_Softness_ev 0.3017956843217142

PM7_Chemical_Potential_ev -2.2135

PM7_Electronigativity_ev 2.2135

PM7_Back_Donation_Energy_ev -0.828375

PM7_Electrophilicity_ev 0.739336389014637

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

SMILES c1cc(ccc1C(c2ccc(cc2)F)c3cc(cc(c3OCC(CC(CC(=O)[O-])O)O)Cl)Cl)F

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1C(c1ccc(cc1)F)c1ccc(cc1)F)Cl

InChI 1/C25H22Cl2F2O5/c26-16-9-21(25(22(27)10-16)34-13-20(31)11-19(30)12-23(32)33)24(14-1-5-17(28)6-2-14)15-3-7-18(29)8-4-15/h1-10,19-20,24,30-31H,11-13H2,(H,32,33)/p-1/fC25H21Cl2F2O5/q-1

InChI_3D 1S/C25H22Cl2F2O5/c26-16-9-21(25(22(27)10-16)34-13-20(31)11-19(30)12-23(32)33)24(14-1-5-17(28)6-2-14)15-3-7-18(29)8-4-15/h1-10,19-20,24,30-31H,11-13H2,(H,32,33)/t19-,20+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,21,20,22,11,12,17,15,16,24,25,13,18,19,23,14,33,34,31,32,28,29,26,27,30/E:(1,2,3,4)(5,6,7,8)(14,15)(17,18)(28,29)(32,33)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFFClClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9;s13;s5d6;s7d8;s9d10;s10d14;;s19;;;s11s12s13;s20s21;s21s22;s19;d19;s24;s25;s14s22;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s25;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;2.2475,-.8825,0;2.2475,-2.6175,0;-.8675,1.5027,0;.8675,1.5027,0;3.2527,-.8825,0;3.2527,-2.6175,0;-2.2513,-.8847,0;-3.7552,-1.7501,0;;1.75,-1.75,0;-1.75,-1.75,0;-2.2539,-2.6198,0;0,2.0104,0;3.7604,-1.75,0;-3.2513,-.8803,0;-3.259,-2.6243,0;-4.7448,-8.6857,0;-4.2461,-7.8189,0;-3.2487,-6.0854,0;-2.2513,-4.3518,0;0,-1.75,0;-3.7474,-6.9522,0;-2.75,-5.2186,0;-5.7448,-8.6872,0;-4.2435,-9.551,0;-2.8806,-7.4509,0;-1.8832,-5.7173,0;-1.7526,-3.4851,0;0,3.0104,0;4.7604,-1.75,0;-3.7488,-.0128,0;-3.7603,-3.4896,0;-1.3001,.2469,0;1.3001,.2469,0;1.9969,-.4499,0;1.9969,-3.0501,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5014,-.4488,0;3.5014,-3.0512,0;-2.0006,-.452,0;-4.2552,-1.7479,0;-3.8127,-8.0683,0;-4.6795,-7.5696,0;-2.8153,-6.3347,0;-3.6821,-5.836,0;-1.8179,-4.6012,0;-2.6847,-4.1025,0;0,-2.25,0;-4.1808,-6.7028,0;-3.1834,-4.9693,0;-2.8798,-7.9509,0;-1.8824,-6.2173,0;

Duplicates CHEMBL100721_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100721_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100721_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100721_m2_s0.sdf

Formula	C₂₅H₂₁Cl₂F₂O₅
MW	510.34
InChIKey	VQWSITRBHPOQTC-ZHMHRWBRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	13
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	2
XLogP3	0
XLogP	5.95
logP	5.4172
PSA	86.99
MR	124.94
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.00588
PM7_Total_Energy_ev	-6297.81625
PM7_Electronic_Energy_ev	-54330.0431
PM7_Dipole_Debye	17.61099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.527
PM7_LUMO_Energy_ev	1.1
PM7_COSMO_Area_square_ang	449.59
PM7_COSMO_Volue_cubic_ang	564.59
PM7_Electron_Affinity_ev	-1.1
PM7_Ionization_Energy_ev	5.527
PM7_Energy_Gap_ev	6.627
PM7_Global_Hardness_ev	3.3135
PM7_Global_Softness_ev	0.3017956843217142
PM7_Chemical_Potential_ev	-2.2135
PM7_Electronigativity_ev	2.2135
PM7_Back_Donation_Energy_ev	-0.828375
PM7_Electrophilicity_ev	0.739336389014637
OPENEYE_Name	(3~{R},5~{S})-6-[2-[bis(4-fluorophenyl)methyl]-4,6-dichloro-phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1cc(ccc1C(c2ccc(cc2)F)c3cc(cc(c3OCC(CC(CC(=O)[O-])O)O)Cl)Cl)F
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1C(c1ccc(cc1)F)c1ccc(cc1)F)Cl
InChI	1/C25H22Cl2F2O5/c26-16-9-21(25(22(27)10-16)34-13-20(31)11-19(30)12-23(32)33)24(14-1-5-17(28)6-2-14)15-3-7-18(29)8-4-15/h1-10,19-20,24,30-31H,11-13H2,(H,32,33)/p-1/fC25H21Cl2F2O5/q-1
InChI_3D	1S/C25H22Cl2F2O5/c26-16-9-21(25(22(27)10-16)34-13-20(31)11-19(30)12-23(32)33)24(14-1-5-17(28)6-2-14)15-3-7-18(29)8-4-15/h1-10,19-20,24,30-31H,11-13H2,(H,32,33)/t19-,20+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,21,20,22,11,12,17,15,16,24,25,13,18,19,23,14,33,34,31,32,28,29,26,27,30/E:(1,2,3,4)(5,6,7,8)(14,15)(17,18)(28,29)(32,33)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFFClClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9;s13;s5d6;s7d8;s9d10;s10d14;;s19;;;s11s12s13;s20s21;s21s22;s19;d19;s24;s25;s14s22;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s25;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;2.2475,-.8825,0;2.2475,-2.6175,0;-.8675,1.5027,0;.8675,1.5027,0;3.2527,-.8825,0;3.2527,-2.6175,0;-2.2513,-.8847,0;-3.7552,-1.7501,0;;1.75,-1.75,0;-1.75,-1.75,0;-2.2539,-2.6198,0;0,2.0104,0;3.7604,-1.75,0;-3.2513,-.8803,0;-3.259,-2.6243,0;-4.7448,-8.6857,0;-4.2461,-7.8189,0;-3.2487,-6.0854,0;-2.2513,-4.3518,0;0,-1.75,0;-3.7474,-6.9522,0;-2.75,-5.2186,0;-5.7448,-8.6872,0;-4.2435,-9.551,0;-2.8806,-7.4509,0;-1.8832,-5.7173,0;-1.7526,-3.4851,0;0,3.0104,0;4.7604,-1.75,0;-3.7488,-.0128,0;-3.7603,-3.4896,0;-1.3001,.2469,0;1.3001,.2469,0;1.9969,-.4499,0;1.9969,-3.0501,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5014,-.4488,0;3.5014,-3.0512,0;-2.0006,-.452,0;-4.2552,-1.7479,0;-3.8127,-8.0683,0;-4.6795,-7.5696,0;-2.8153,-6.3347,0;-3.6821,-5.836,0;-1.8179,-4.6012,0;-2.6847,-4.1025,0;0,-2.25,0;-4.1808,-6.7028,0;-3.1834,-4.9693,0;-2.8798,-7.9509,0;-1.8824,-6.2173,0;
Duplicates	CHEMBL100721_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100721_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100721_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100721_m2_s0.sdf