CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100135_s0 (143)

Formula C₂₅H₂₀Cl₂F₂O₄

MW 493.34

InChIKey VBDZHZVKTYBQHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.07

logP 5.8971

PSA 55.76

MR 121.178

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.58482

PM7_Total_Energy_ev -5986.23187

PM7_Electronic_Energy_ev -51146.56329

PM7_Dipole_Debye 4.79864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 426.26

PM7_COSMO_Volue_cubic_ang 548.94

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -5.26

PM7_Electronigativity_ev 5.26

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 3.176532721010333

OPENEYE_Name (4~{R},6~{S})-6-[[2-[bis(4-fluorophenyl)methyl]-4,6-dichloro-phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one

SMILES c1cc(ccc1C(c2ccc(cc2)F)c3cc(cc(c3OCC4CC(CC(=O)O4)O)Cl)Cl)F

Canonical_SMILES O[C@@H]1C[C@@H](COc2c(Cl)cc(cc2C(c2ccc(cc2)F)c2ccc(cc2)F)Cl)OC(=O)C1

InChI 1/C25H20Cl2F2O4/c26-16-9-21(25(22(27)10-16)32-13-20-11-19(30)12-23(31)33-20)24(14-1-5-17(28)6-2-14)15-3-7-18(29)8-4-15/h1-10,19-20,24,30H,11-13H2

InChI_3D 1S/C25H20Cl2F2O4/c26-16-9-21(25(22(27)10-16)32-13-20-11-19(30)12-23(31)33-20)24(14-1-5-17(28)6-2-14)15-3-7-18(29)8-4-15/h1-10,19-20,24,30H,11-13H2/t19-,20+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,21,20,24,11,12,17,15,16,22,23,13,18,19,25,14,32,33,30,31,28,26,29,27/E:(1,2,3,4)(5,6,7,8)(14,15)(17,18)(28,29)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFClClHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9;s13;s5d6;s7d8;s9d10;s10d14;;s19;;s20s21;s21;s23;s11s12s13;d19;s19s23;s22;s14s24;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s24;s25;s28;/rC:4.308,7.315,0;3.196,8.6468,0;1.2522,8.8217,0;-.0796,7.7097,0;5.0796,7.9593,0;3.9676,9.2911,0;.608,9.5933,0;-.7238,8.4813,0;4.1339,5.367,0;4.4335,3.6579,0;3.3701,7.6621,0;.9052,7.8838,0;3.1484,5.1971,0;2.8037,4.2529,0;4.9133,8.9506,0;-.3833,9.427,0;4.7782,4.6021,0;3.4445,3.4785,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;1.4725,3.1448,0;2.0268,6.5405,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.8182,4.0831,0;5.6809,9.5915,0;-1.0242,10.1946,0;5.7629,4.7762,0;3.1015,2.5391,0;4.3929,6.8223,0;2.7263,8.8183,0;1.745,8.9066,0;-.251,7.24,0;5.5485,7.7857,0;3.8805,9.7834,0;.7815,10.0622,0;-1.2162,8.3942,0;4.3054,5.8367,0;4.7556,3.2755,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;1.643,6.22,0;.9521,-1.8113,0;

Duplicates CHEMBL100135_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100135_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100135_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100135_s0.sdf

Formula	C₂₅H₂₀Cl₂F₂O₄
MW	493.34
InChIKey	VBDZHZVKTYBQHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.07
logP	5.8971
PSA	55.76
MR	121.178
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.58482
PM7_Total_Energy_ev	-5986.23187
PM7_Electronic_Energy_ev	-51146.56329
PM7_Dipole_Debye	4.79864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	426.26
PM7_COSMO_Volue_cubic_ang	548.94
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-5.26
PM7_Electronigativity_ev	5.26
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	3.176532721010333
OPENEYE_Name	(4~{R},6~{S})-6-[[2-[bis(4-fluorophenyl)methyl]-4,6-dichloro-phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(ccc1C(c2ccc(cc2)F)c3cc(cc(c3OCC4CC(CC(=O)O4)O)Cl)Cl)F
Canonical_SMILES	O[C@@H]1C[C@@H](COc2c(Cl)cc(cc2C(c2ccc(cc2)F)c2ccc(cc2)F)Cl)OC(=O)C1
InChI	1/C25H20Cl2F2O4/c26-16-9-21(25(22(27)10-16)32-13-20-11-19(30)12-23(31)33-20)24(14-1-5-17(28)6-2-14)15-3-7-18(29)8-4-15/h1-10,19-20,24,30H,11-13H2
InChI_3D	1S/C25H20Cl2F2O4/c26-16-9-21(25(22(27)10-16)32-13-20-11-19(30)12-23(31)33-20)24(14-1-5-17(28)6-2-14)15-3-7-18(29)8-4-15/h1-10,19-20,24,30H,11-13H2/t19-,20+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,21,20,24,11,12,17,15,16,22,23,13,18,19,25,14,32,33,30,31,28,26,29,27/E:(1,2,3,4)(5,6,7,8)(14,15)(17,18)(28,29)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFClClHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9;s13;s5d6;s7d8;s9d10;s10d14;;s19;;s20s21;s21;s23;s11s12s13;d19;s19s23;s22;s14s24;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s24;s25;s28;/rC:4.308,7.315,0;3.196,8.6468,0;1.2522,8.8217,0;-.0796,7.7097,0;5.0796,7.9593,0;3.9676,9.2911,0;.608,9.5933,0;-.7238,8.4813,0;4.1339,5.367,0;4.4335,3.6579,0;3.3701,7.6621,0;.9052,7.8838,0;3.1484,5.1971,0;2.8037,4.2529,0;4.9133,8.9506,0;-.3833,9.427,0;4.7782,4.6021,0;3.4445,3.4785,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;1.4725,3.1448,0;2.0268,6.5405,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.8182,4.0831,0;5.6809,9.5915,0;-1.0242,10.1946,0;5.7629,4.7762,0;3.1015,2.5391,0;4.3929,6.8223,0;2.7263,8.8183,0;1.745,8.9066,0;-.251,7.24,0;5.5485,7.7857,0;3.8805,9.7834,0;.7815,10.0622,0;-1.2162,8.3942,0;4.3054,5.8367,0;4.7556,3.2755,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;1.643,6.22,0;.9521,-1.8113,0;
Duplicates	CHEMBL100135_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100135_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100135_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100135_s0.sdf