CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101097_m2_s0 (1167)

Formula C₂₇H₂₅Cl₂F₂O₅

MW 538.4

InChIKey VRUKSNBTMNSBFT-YEUJKRSLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 64

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 6.54

logP 6.034

PSA 86.99

MR 134.872

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.9723

PM7_Total_Energy_ev -6598.06231

PM7_Electronic_Energy_ev -60312.50118

PM7_Dipole_Debye 16.33901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.56

PM7_LUMO_Energy_ev 1.158

PM7_COSMO_Area_square_ang 477.63

PM7_COSMO_Volue_cubic_ang 606.91

PM7_Electron_Affinity_ev -1.158

PM7_Ionization_Energy_ev 5.56

PM7_Energy_Gap_ev 6.718

PM7_Global_Hardness_ev 3.359

PM7_Global_Softness_ev 0.29770765108663294

PM7_Chemical_Potential_ev -2.201

PM7_Electronigativity_ev 2.201

PM7_Back_Donation_Energy_ev -0.83975

PM7_Electrophilicity_ev 0.7211076213158678

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

SMILES c1cc(c(cc1C(c2ccc(c(c2)C)F)c3cc(cc(c3OCC(CC(CC(=O)[O-])O)O)Cl)Cl)C)F

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1C(c1ccc(c(c1)C)F)c1ccc(c(c1)C)F)Cl

InChI 1/C27H26Cl2F2O5/c1-14-7-16(3-5-23(14)30)26(17-4-6-24(31)15(2)8-17)21-9-18(28)10-22(29)27(21)36-13-20(33)11-19(32)12-25(34)35/h3-10,19-20,26,32-33H,11-13H2,1-2H3,(H,34,35)/p-1/fC27H25Cl2F2O5/q-1

InChI_3D 1S/C27H26Cl2F2O5/c1-14-7-16(3-5-23(14)30)26(17-4-6-24(31)15(2)8-17)21-9-18(28)10-22(29)27(21)36-13-20(33)11-19(32)12-25(34)35/h3-10,19-20,26,32-33H,11-13H2,1-2H3,(H,34,35)/t19-,20+/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,23,22,24,11,12,9,10,17,26,27,13,18,15,16,19,25,14,35,36,33,34,30,31,28,29,32/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)(23,24)(30,31)(34,35)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;s5;s6;d7;s13;s3d11;s4d12;s7d8;s8d14;;s11;s12;s19;;;s9s10s13;s22s23;s23s24;s19;d19;s26;s27;s14s24;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;/rC:-.8675,.4975,0;-2.2475,-2.6175,0;-.8675,1.5027,0;-3.2527,-2.6175,0;.8675,.4975,0;-2.2475,-.8825,0;2.2513,-.8847,0;3.7552,-1.7501,0;;-1.75,-1.75,0;.8675,1.5027,0;-3.2527,-.8825,0;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;1.735,2.0001,0;-3.7501,-.015,0;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;-1.9969,-3.0501,0;-1.3012,1.7514,0;-3.5014,-3.0512,0;1.3001,.2469,0;-1.9969,-.4499,0;2.0006,-.452,0;4.2552,-1.7479,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.1839,-.2637,0;-3.3164,.2337,0;-3.9989,.4187,0;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 CHEMBL101097_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101097_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101097_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101097_m2_s0.sdf

Formula	C₂₇H₂₅Cl₂F₂O₅
MW	538.4
InChIKey	VRUKSNBTMNSBFT-YEUJKRSLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	64
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	6.54
logP	6.034
PSA	86.99
MR	134.872
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.9723
PM7_Total_Energy_ev	-6598.06231
PM7_Electronic_Energy_ev	-60312.50118
PM7_Dipole_Debye	16.33901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.56
PM7_LUMO_Energy_ev	1.158
PM7_COSMO_Area_square_ang	477.63
PM7_COSMO_Volue_cubic_ang	606.91
PM7_Electron_Affinity_ev	-1.158
PM7_Ionization_Energy_ev	5.56
PM7_Energy_Gap_ev	6.718
PM7_Global_Hardness_ev	3.359
PM7_Global_Softness_ev	0.29770765108663294
PM7_Chemical_Potential_ev	-2.201
PM7_Electronigativity_ev	2.201
PM7_Back_Donation_Energy_ev	-0.83975
PM7_Electrophilicity_ev	0.7211076213158678
OPENEYE_Name	(3~{R},5~{S})-6-[2-[bis(4-fluoro-3-methyl-phenyl)methyl]-4,6-dichloro-phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1cc(c(cc1C(c2ccc(c(c2)C)F)c3cc(cc(c3OCC(CC(CC(=O)[O-])O)O)Cl)Cl)C)F
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1C(c1ccc(c(c1)C)F)c1ccc(c(c1)C)F)Cl
InChI	1/C27H26Cl2F2O5/c1-14-7-16(3-5-23(14)30)26(17-4-6-24(31)15(2)8-17)21-9-18(28)10-22(29)27(21)36-13-20(33)11-19(32)12-25(34)35/h3-10,19-20,26,32-33H,11-13H2,1-2H3,(H,34,35)/p-1/fC27H25Cl2F2O5/q-1
InChI_3D	1S/C27H26Cl2F2O5/c1-14-7-16(3-5-23(14)30)26(17-4-6-24(31)15(2)8-17)21-9-18(28)10-22(29)27(21)36-13-20(33)11-19(32)12-25(34)35/h3-10,19-20,26,32-33H,11-13H2,1-2H3,(H,34,35)/t19-,20+/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,23,22,24,11,12,9,10,17,26,27,13,18,15,16,19,25,14,35,36,33,34,30,31,28,29,32/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)(23,24)(30,31)(34,35)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;s5;s6;d7;s13;s3d11;s4d12;s7d8;s8d14;;s11;s12;s19;;;s9s10s13;s22s23;s23s24;s19;d19;s26;s27;s14s24;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;/rC:-.8675,.4975,0;-2.2475,-2.6175,0;-.8675,1.5027,0;-3.2527,-2.6175,0;.8675,.4975,0;-2.2475,-.8825,0;2.2513,-.8847,0;3.7552,-1.7501,0;;-1.75,-1.75,0;.8675,1.5027,0;-3.2527,-.8825,0;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;1.735,2.0001,0;-3.7501,-.015,0;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;-1.9969,-3.0501,0;-1.3012,1.7514,0;-3.5014,-3.0512,0;1.3001,.2469,0;-1.9969,-.4499,0;2.0006,-.452,0;4.2552,-1.7479,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.1839,-.2637,0;-3.3164,.2337,0;-3.9989,.4187,0;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	CHEMBL101097_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101097_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101097_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101097_m2_s0.sdf