CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102199_m2_s0 (2359)

Formula C₃₀H₂₇F₂O₅

MW 505.54

InChIKey ICEDGHZZGCMRPD-LFUGDFLLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 68

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 6.06

logP 5.572

PSA 86.99

MR 137.392

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.92525

PM7_Total_Energy_ev -6458.96169

PM7_Electronic_Energy_ev -59933.78451

PM7_Dipole_Debye 19.36251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.438

PM7_LUMO_Energy_ev 0.92

PM7_COSMO_Area_square_ang 473.84

PM7_COSMO_Volue_cubic_ang 598.31

PM7_Electron_Affinity_ev -0.92

PM7_Ionization_Energy_ev 5.438

PM7_Energy_Gap_ev 6.358

PM7_Global_Hardness_ev 3.179

PM7_Global_Softness_ev 0.31456432840515886

PM7_Chemical_Potential_ev -2.259

PM7_Electronigativity_ev 2.259

PM7_Back_Donation_Energy_ev -0.79475

PM7_Electrophilicity_ev 0.8026236237810632

OPENEYE_Name (3~{R},5~{S})-6-[[3-[bis(4-fluorophenyl)methyl]-1-methyl-2-naphthyl]oxy]-3,5-dihydroxy-hexanoate

SMILES c1ccc2c(c1)cc(c(c2C)OCC(CC(CC(=O)[O-])O)O)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(cc2c(c1C)cccc2)C(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C30H28F2O5/c1-18-26-5-3-2-4-21(26)14-27(30(18)37-17-25(34)15-24(33)16-28(35)36)29(19-6-10-22(31)11-7-19)20-8-12-23(32)13-9-20/h2-14,24-25,29,33-34H,15-17H2,1H3,(H,35,36)/p-1/fC30H27F2O5/q-1

InChI_3D 1S/C30H28F2O5/c1-18-26-5-3-2-4-21(26)14-27(30(18)37-17-25(34)15-24(33)16-28(35)36)29(19-6-10-22(31)11-7-19)20-8-12-23(32)13-9-20/h2-14,24-25,29,33-34H,15-17H2,1H3,(H,35,36)/t24-,25+/m1/s1

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,8,9,10,11,12,13,26,25,27,19,16,17,14,21,22,29,30,15,18,23,28,20,36,37,33,34,31,32,35/E:(6,7,8,9)(10,11,12,13)(19,20)(22,23)(31,32)(35,36)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;;d3s13;d4s14;s5d6;s7d8;d13;s15;s18d19;s9d10;s11d12;;s19;s23;;;s16s17s18;s25s26;s26s27;s23;d23;s29;s30;s20s27;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s34;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.115,-2.3854,0;4.6175,-3.2531,0;6.5027,-2.7482,0;7.3703,-1.2457,0;2.6123,-3.2559,0;4.1148,-4.1235,0;7.3731,-3.2509,0;8.2408,-1.7484,0;2.6038,-.4989,0;1.7371,0,0;1.7358,1.0057,0;4.1151,-2.3884,0;6.5057,-1.7482,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;3.1097,-4.1294,0;8.2466,-2.7536,0;4.9872,7.8833,0;2.5965,3.2624,0;4.9875,6.8833,0;4.988,4.8833,0;4.9885,2.8833,0;4.9902,-.873,0;4.9877,5.8833,0;4.9883,3.8833,0;4.121,8.3831,0;5.8531,8.3835,0;5.9877,5.8836,0;5.9883,3.8836,0;4.9888,1.8833,0;2.6096,-4.9953,0;9.1126,-3.2537,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.8657,-1.952,0;5.1175,-3.2524,0;6.0693,-2.9975,0;7.3697,-.7457,0;2.1123,-3.2543,0;4.366,-4.5558,0;7.3716,-3.7509,0;8.6731,-1.4972,0;2.6037,-.9989,0;2.0965,3.2611,0;3.0965,3.2637,0;2.5952,3.7624,0;5.4875,6.8834,0;4.4875,6.8832,0;5.488,4.8834,0;4.488,4.8832,0;5.4885,2.8834,0;4.4885,2.8832,0;5.2403,-.44,0;4.4877,5.8832,0;4.4883,3.8832,0;6.2376,6.3167,0;6.2382,4.3167,0;

Duplicates CHEMBL102199_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102199_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102199_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102199_m2_s0.sdf

Formula	C₃₀H₂₇F₂O₅
MW	505.54
InChIKey	ICEDGHZZGCMRPD-LFUGDFLLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	68
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	6.06
logP	5.572
PSA	86.99
MR	137.392
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.92525
PM7_Total_Energy_ev	-6458.96169
PM7_Electronic_Energy_ev	-59933.78451
PM7_Dipole_Debye	19.36251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.438
PM7_LUMO_Energy_ev	0.92
PM7_COSMO_Area_square_ang	473.84
PM7_COSMO_Volue_cubic_ang	598.31
PM7_Electron_Affinity_ev	-0.92
PM7_Ionization_Energy_ev	5.438
PM7_Energy_Gap_ev	6.358
PM7_Global_Hardness_ev	3.179
PM7_Global_Softness_ev	0.31456432840515886
PM7_Chemical_Potential_ev	-2.259
PM7_Electronigativity_ev	2.259
PM7_Back_Donation_Energy_ev	-0.79475
PM7_Electrophilicity_ev	0.8026236237810632
OPENEYE_Name	(3~{R},5~{S})-6-[[3-[bis(4-fluorophenyl)methyl]-1-methyl-2-naphthyl]oxy]-3,5-dihydroxy-hexanoate
SMILES	c1ccc2c(c1)cc(c(c2C)OCC(CC(CC(=O)[O-])O)O)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(cc2c(c1C)cccc2)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C30H28F2O5/c1-18-26-5-3-2-4-21(26)14-27(30(18)37-17-25(34)15-24(33)16-28(35)36)29(19-6-10-22(31)11-7-19)20-8-12-23(32)13-9-20/h2-14,24-25,29,33-34H,15-17H2,1H3,(H,35,36)/p-1/fC30H27F2O5/q-1
InChI_3D	1S/C30H28F2O5/c1-18-26-5-3-2-4-21(26)14-27(30(18)37-17-25(34)15-24(33)16-28(35)36)29(19-6-10-22(31)11-7-19)20-8-12-23(32)13-9-20/h2-14,24-25,29,33-34H,15-17H2,1H3,(H,35,36)/t24-,25+/m1/s1
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,8,9,10,11,12,13,26,25,27,19,16,17,14,21,22,29,30,15,18,23,28,20,36,37,33,34,31,32,35/E:(6,7,8,9)(10,11,12,13)(19,20)(22,23)(31,32)(35,36)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;;d3s13;d4s14;s5d6;s7d8;d13;s15;s18d19;s9d10;s11d12;;s19;s23;;;s16s17s18;s25s26;s26s27;s23;d23;s29;s30;s20s27;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s34;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.115,-2.3854,0;4.6175,-3.2531,0;6.5027,-2.7482,0;7.3703,-1.2457,0;2.6123,-3.2559,0;4.1148,-4.1235,0;7.3731,-3.2509,0;8.2408,-1.7484,0;2.6038,-.4989,0;1.7371,0,0;1.7358,1.0057,0;4.1151,-2.3884,0;6.5057,-1.7482,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;3.1097,-4.1294,0;8.2466,-2.7536,0;4.9872,7.8833,0;2.5965,3.2624,0;4.9875,6.8833,0;4.988,4.8833,0;4.9885,2.8833,0;4.9902,-.873,0;4.9877,5.8833,0;4.9883,3.8833,0;4.121,8.3831,0;5.8531,8.3835,0;5.9877,5.8836,0;5.9883,3.8836,0;4.9888,1.8833,0;2.6096,-4.9953,0;9.1126,-3.2537,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.8657,-1.952,0;5.1175,-3.2524,0;6.0693,-2.9975,0;7.3697,-.7457,0;2.1123,-3.2543,0;4.366,-4.5558,0;7.3716,-3.7509,0;8.6731,-1.4972,0;2.6037,-.9989,0;2.0965,3.2611,0;3.0965,3.2637,0;2.5952,3.7624,0;5.4875,6.8834,0;4.4875,6.8832,0;5.488,4.8834,0;4.488,4.8832,0;5.4885,2.8834,0;4.4885,2.8832,0;5.2403,-.44,0;4.4877,5.8832,0;4.4883,3.8832,0;6.2376,6.3167,0;6.2382,4.3167,0;
Duplicates	CHEMBL102199_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102199_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102199_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102199_m2_s0.sdf