CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197443 (2540314)

Formula C₂₈H₃₀FNO₆

MW 495.55

InChIKey QHXBGDJUNDMDID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 2.9792

PSA 105.95

MR 127.867

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.27948

PM7_Total_Energy_ev -6266.2759

PM7_Electronic_Energy_ev -60654.36629

PM7_Dipole_Debye 6.97335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.817

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 449.97

PM7_COSMO_Volue_cubic_ang 571.74

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 9.817

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -5.483

PM7_Electronigativity_ev 5.483

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 3.4683074526995847

OPENEYE_Name [(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-(6-fluoro-3-pyridyl)prop-2-enoate

SMILES c1cc(ncc1C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56C=CCC(C5C(C4(OC6)O)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@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1ccc(nc1)F

InChI 1/C28H30FNO6/c1-15-17-7-8-18-26-12-4-11-25(2,3)21(26)23(33)28(34,35-14-26)27(18,22(15)32)24(17)36-20(31)10-6-16-5-9-19(29)30-13-16/h4-6,9-10,12-13,17-18,21,23-24,33-34H,1,7-8,11,14H2,2-3H3

InChI_3D 1S/C28H30FNO6/c1-15-17-7-8-18-26-12-4-11-25(2,3)21(26)23(33)28(34,35-14-26)27(18,22(15)32)24(17)36-20(31)10-6-16-5-9-19(29)30-13-16/h4-6,9-10,12-13,17-18,21,23-24,33-34H,1,7-8,11,14H2,2-3H3/b10-6+/t17-,18-,21+,23-,24+,26+,27-,28+/m0/s1

AuxInfo 1/0/N:10,27,28,6,1,11,15,16,2,12,14,7,3,17,8,4,18,19,5,13,20,9,22,21,25,23,24,26,36,29,31,30,33,34,32,35/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;d6;;s8;d8;s4;w11;s12;s6;;s15;;s8s15;s16;;s18;s20;s7s17s19s20;s9s19s21;s14s20;s22s24;s25;s25;s3d5;d9;d13;s17s26;s22;s26;s13s21;s5;s1;s2;s3;s6;s7;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s33;s34;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;4.2027,-3.6765,0;5.0108,-4.2654,0;4.8629,-2.1993,0;5.0694,-3.1777,0;5.5331,-1.4571,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;3.2885,-4.0819,0;3.9907,-5.6652,0;4.9049,-5.2598,0;1.5662,-3.8983,0;3.8686,-2.0933,0;5.0108,-4.2654,0;3.9907,-5.6652,0;3.4605,-3.0063,0;3.1826,-5.0763,0;4.9049,-5.2598,0;4.2027,-3.6765,0;3.1826,-5.0763,0;3.2885,-4.0819,0;1.5011,-4.5914,0;2.4131,-6.648,0;0,2.0104,0;5.9824,-3.5858,0;3.4634,-1.0063,0;2.4804,-3.4929,0;2.2217,-4.7992,0;2.3744,-4.4873,0;2.5952,-2.505,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.2557,-3.1793,0;5.4679,-4.0627,0;6.0221,-1.5618,0;5.3793,-.9814,0;2.1662,.2456,0;1.298,-1.2531,0;3.1683,-3.5966,0;2.7897,-4.116,0;3.6306,-6.012,0;4.2697,-6.0801,0;5.0251,-5.7451,0;5.4037,-5.2256,0;1.446,-3.413,0;1.0674,-3.9325,0;4.1192,-1.6607,0;4.5538,-4.4681,0;4.0437,-5.168,0;3.166,-3.4103,0;2.9627,-5.5253,0;1.6396,-4.111,0;1.0206,-4.4529,0;1.3625,-5.0719,0;1.9641,-6.4282,0;2.8622,-6.8679,0;2.1933,-7.0971,0;1.8615,-5.146,0;1.9703,-4.1928,0;

Duplicates CHEMBL5197443

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197443.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197443.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197443.sdf

Formula	C₂₈H₃₀FNO₆
MW	495.55
InChIKey	QHXBGDJUNDMDID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	2.9792
PSA	105.95
MR	127.867
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.27948
PM7_Total_Energy_ev	-6266.2759
PM7_Electronic_Energy_ev	-60654.36629
PM7_Dipole_Debye	6.97335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.817
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	449.97
PM7_COSMO_Volue_cubic_ang	571.74
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	9.817
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-5.483
PM7_Electronigativity_ev	5.483
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	3.4683074526995847
OPENEYE_Name	[(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-(6-fluoro-3-pyridyl)prop-2-enoate
SMILES	c1cc(ncc1C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56C=CCC(C5C(C4(OC6)O)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@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1ccc(nc1)F
InChI	1/C28H30FNO6/c1-15-17-7-8-18-26-12-4-11-25(2,3)21(26)23(33)28(34,35-14-26)27(18,22(15)32)24(17)36-20(31)10-6-16-5-9-19(29)30-13-16/h4-6,9-10,12-13,17-18,21,23-24,33-34H,1,7-8,11,14H2,2-3H3
InChI_3D	1S/C28H30FNO6/c1-15-17-7-8-18-26-12-4-11-25(2,3)21(26)23(33)28(34,35-14-26)27(18,22(15)32)24(17)36-20(31)10-6-16-5-9-19(29)30-13-16/h4-6,9-10,12-13,17-18,21,23-24,33-34H,1,7-8,11,14H2,2-3H3/b10-6+/t17-,18-,21+,23-,24+,26+,27-,28+/m0/s1
AuxInfo	1/0/N:10,27,28,6,1,11,15,16,2,12,14,7,3,17,8,4,18,19,5,13,20,9,22,21,25,23,24,26,36,29,31,30,33,34,32,35/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;d6;;s8;d8;s4;w11;s12;s6;;s15;;s8s15;s16;;s18;s20;s7s17s19s20;s9s19s21;s14s20;s22s24;s25;s25;s3d5;d9;d13;s17s26;s22;s26;s13s21;s5;s1;s2;s3;s6;s7;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s33;s34;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;4.2027,-3.6765,0;5.0108,-4.2654,0;4.8629,-2.1993,0;5.0694,-3.1777,0;5.5331,-1.4571,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;3.2885,-4.0819,0;3.9907,-5.6652,0;4.9049,-5.2598,0;1.5662,-3.8983,0;3.8686,-2.0933,0;5.0108,-4.2654,0;3.9907,-5.6652,0;3.4605,-3.0063,0;3.1826,-5.0763,0;4.9049,-5.2598,0;4.2027,-3.6765,0;3.1826,-5.0763,0;3.2885,-4.0819,0;1.5011,-4.5914,0;2.4131,-6.648,0;0,2.0104,0;5.9824,-3.5858,0;3.4634,-1.0063,0;2.4804,-3.4929,0;2.2217,-4.7992,0;2.3744,-4.4873,0;2.5952,-2.505,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.2557,-3.1793,0;5.4679,-4.0627,0;6.0221,-1.5618,0;5.3793,-.9814,0;2.1662,.2456,0;1.298,-1.2531,0;3.1683,-3.5966,0;2.7897,-4.116,0;3.6306,-6.012,0;4.2697,-6.0801,0;5.0251,-5.7451,0;5.4037,-5.2256,0;1.446,-3.413,0;1.0674,-3.9325,0;4.1192,-1.6607,0;4.5538,-4.4681,0;4.0437,-5.168,0;3.166,-3.4103,0;2.9627,-5.5253,0;1.6396,-4.111,0;1.0206,-4.4529,0;1.3625,-5.0719,0;1.9641,-6.4282,0;2.8622,-6.8679,0;2.1933,-7.0971,0;1.8615,-5.146,0;1.9703,-4.1928,0;
Duplicates	CHEMBL5197443
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197443.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197443.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197443.sdf