CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194474 (2537085)

Formula C₂₈H₃₂FNO₅

MW 481.56

InChIKey SIJUKJLYNYONSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 4.2324

PSA 85.72

MR 127.179

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.54087

PM7_Total_Energy_ev -5998.77413

PM7_Electronic_Energy_ev -58014.8815

PM7_Dipole_Debye 6.94106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 449.07

PM7_COSMO_Volue_cubic_ang 568.86

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -5.486

PM7_Electronigativity_ev 5.486

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 3.5299315036359373

OPENEYE_Name [(1~{S},2~{S},5~{S},8~{R},9~{R},11~{R},18~{R})-9-hydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-18-yl] (~{E})-3-(2-fluoro-4-pyridyl)prop-2-enoate

SMILES c1cnc(cc1C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56CCCC(C5CC4(OC6)O)(C)C)F

Canonical_SMILES O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23CCCC([C@H]2C1)(C)C)/C=C/c1ccnc(c1)F

InChI 1/C28H32FNO5/c1-16-18-6-7-19-26-11-4-10-25(2,3)20(26)14-27(33,34-15-26)28(19,23(16)32)24(18)35-22(31)8-5-17-9-12-30-21(29)13-17/h5,8-9,12-13,18-20,24,33H,1,4,6-7,10-11,14-15H2,2-3H3

InChI_3D 1S/C28H32FNO5/c1-16-18-6-7-19-26-11-4-10-25(2,3)20(26)14-27(33,34-15-26)28(19,23(16)32)24(18)35-22(31)8-5-17-9-12-30-21(29)13-17/h5,8-9,12-13,18-20,24,33H,1,4,6-7,10-11,14-15H2,2-3H3/b8-5+/t18-,19-,20+,24+,26+,27+,28-/m0/s1

AuxInfo 1/0/N:8,27,28,12,9,13,14,10,1,16,15,3,2,17,18,6,4,19,20,21,5,11,7,22,25,24,26,23,35,29,31,30,33,32,34/E:(2,3)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s6;d6;s4;w9;s10;;;s13;s12;s12;;;s6s13;s14;s17;s19;s7s20s22;s15s18s20s21;s16s21;s17s23;s25;s25;s3d5;d7;d11;s18s26;s26;s11s22;s5;s1;s2;s3;s8;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;-.3308,-6.309,0;-1.0739,-6.9781,0;.6474,-6.5169,0;0,-1.75,0;-.866,-2.25,0;-.866,-3.25,0;-2.6444,-4.8958,0;-2.0408,-4.2334,0;-2.7938,-4.8914,0;-2.749,-5.8904,0;-3.4535,-4.3081,0;-4.367,-4.7148,0;-2.4354,-2.9068,0;-.7375,-5.3955,0;-2.749,-5.8904,0;-4.4715,-5.7093,0;-1.732,-5.5,0;-1.94,-6.4781,0;-3.6625,-6.2971,0;-4.367,-4.7148,0;-3.4535,-4.3081,0;-4.7904,-3.0168,0;-6.1127,-4.8369,0;0,2.0104,0;-.9694,-7.9727,0;0,-3.75,0;-3.3489,-3.3135,0;-3.558,-5.3026,0;-1.7321,-3.75,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.8019,-6.9925,0;.9819,-6.1454,0;.433,-2,0;-1.299,-2,0;-2.1638,-5.0337,0;-2.4253,-4.4464,0;-1.8443,-3.7737,0;-2.4453,-3.9395,0;-3.0308,-4.4511,0;-3.2758,-5.0244,0;-2.628,-6.3755,0;-2.2502,-5.8555,0;-3.0938,-3.9607,0;-3.7331,-3.8935,0;-4.488,-4.2296,0;-4.8658,-4.7497,0;-2.0757,-2.5595,0;-2.715,-2.4923,0;-.4142,-5.0141,0;-2.8012,-6.3876,0;-4.9283,-5.9127,0;-2.2293,-5.4477,0;-4.3052,-2.8958,0;-5.2755,-3.1377,0;-4.9113,-2.5316,0;-6.0779,-5.3356,0;-6.1476,-4.3381,0;-6.6115,-4.8717,0;-4.0148,-5.5059,0;

Duplicates CHEMBL5194474

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194474.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194474.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194474.sdf

Formula	C₂₈H₃₂FNO₅
MW	481.56
InChIKey	SIJUKJLYNYONSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	4.2324
PSA	85.72
MR	127.179
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.54087
PM7_Total_Energy_ev	-5998.77413
PM7_Electronic_Energy_ev	-58014.8815
PM7_Dipole_Debye	6.94106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	449.07
PM7_COSMO_Volue_cubic_ang	568.86
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-5.486
PM7_Electronigativity_ev	5.486
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	3.5299315036359373
OPENEYE_Name	[(1~{S},2~{S},5~{S},8~{R},9~{R},11~{R},18~{R})-9-hydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-18-yl] (~{E})-3-(2-fluoro-4-pyridyl)prop-2-enoate
SMILES	c1cnc(cc1C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56CCCC(C5CC4(OC6)O)(C)C)F
Canonical_SMILES	O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23CCCC([C@H]2C1)(C)C)/C=C/c1ccnc(c1)F
InChI	1/C28H32FNO5/c1-16-18-6-7-19-26-11-4-10-25(2,3)20(26)14-27(33,34-15-26)28(19,23(16)32)24(18)35-22(31)8-5-17-9-12-30-21(29)13-17/h5,8-9,12-13,18-20,24,33H,1,4,6-7,10-11,14-15H2,2-3H3
InChI_3D	1S/C28H32FNO5/c1-16-18-6-7-19-26-11-4-10-25(2,3)20(26)14-27(33,34-15-26)28(19,23(16)32)24(18)35-22(31)8-5-17-9-12-30-21(29)13-17/h5,8-9,12-13,18-20,24,33H,1,4,6-7,10-11,14-15H2,2-3H3/b8-5+/t18-,19-,20+,24+,26+,27+,28-/m0/s1
AuxInfo	1/0/N:8,27,28,12,9,13,14,10,1,16,15,3,2,17,18,6,4,19,20,21,5,11,7,22,25,24,26,23,35,29,31,30,33,32,34/E:(2,3)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s6;d6;s4;w9;s10;;;s13;s12;s12;;;s6s13;s14;s17;s19;s7s20s22;s15s18s20s21;s16s21;s17s23;s25;s25;s3d5;d7;d11;s18s26;s26;s11s22;s5;s1;s2;s3;s8;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;-.3308,-6.309,0;-1.0739,-6.9781,0;.6474,-6.5169,0;0,-1.75,0;-.866,-2.25,0;-.866,-3.25,0;-2.6444,-4.8958,0;-2.0408,-4.2334,0;-2.7938,-4.8914,0;-2.749,-5.8904,0;-3.4535,-4.3081,0;-4.367,-4.7148,0;-2.4354,-2.9068,0;-.7375,-5.3955,0;-2.749,-5.8904,0;-4.4715,-5.7093,0;-1.732,-5.5,0;-1.94,-6.4781,0;-3.6625,-6.2971,0;-4.367,-4.7148,0;-3.4535,-4.3081,0;-4.7904,-3.0168,0;-6.1127,-4.8369,0;0,2.0104,0;-.9694,-7.9727,0;0,-3.75,0;-3.3489,-3.3135,0;-3.558,-5.3026,0;-1.7321,-3.75,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.8019,-6.9925,0;.9819,-6.1454,0;.433,-2,0;-1.299,-2,0;-2.1638,-5.0337,0;-2.4253,-4.4464,0;-1.8443,-3.7737,0;-2.4453,-3.9395,0;-3.0308,-4.4511,0;-3.2758,-5.0244,0;-2.628,-6.3755,0;-2.2502,-5.8555,0;-3.0938,-3.9607,0;-3.7331,-3.8935,0;-4.488,-4.2296,0;-4.8658,-4.7497,0;-2.0757,-2.5595,0;-2.715,-2.4923,0;-.4142,-5.0141,0;-2.8012,-6.3876,0;-4.9283,-5.9127,0;-2.2293,-5.4477,0;-4.3052,-2.8958,0;-5.2755,-3.1377,0;-4.9113,-2.5316,0;-6.0779,-5.3356,0;-6.1476,-4.3381,0;-6.6115,-4.8717,0;-4.0148,-5.5059,0;
Duplicates	CHEMBL5194474
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194474.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194474.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194474.sdf