CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11487 (9226)

Formula C₂₈H₃₂FNO₆

MW 497.56

InChIKey BQTXJHAJMDGOFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 3.1554

PSA 113.79

MR 129.39

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.28584

PM7_Total_Energy_ev -6294.40359

PM7_Electronic_Energy_ev -60500.07234

PM7_Dipole_Debye 3.86452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.893

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 458.14

PM7_COSMO_Volue_cubic_ang 581.6

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 9.893

PM7_Energy_Gap_ev 8.791

PM7_Global_Hardness_ev 4.3955

PM7_Global_Softness_ev 0.22750540325332727

PM7_Chemical_Potential_ev -5.4975

PM7_Electronigativity_ev 5.4975

PM7_Back_Donation_Energy_ev -1.098875

PM7_Electrophilicity_ev 3.4378917358662267

OPENEYE_Name [2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] pyridine-4-carboxylate

SMILES c1cnccc1C(=O)OCC(=O)C2(C(CC3C2(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)C)O

Canonical_SMILES O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(=O)c1ccncc1)C)C)C

InChI 1/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3

InChI_3D 1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1

AuxInfo 1/0/N:25,26,27,13,14,6,1,2,8,3,4,15,7,16,28,19,5,9,10,17,18,20,12,11,21,23,24,22,36,29,30,33,32,31,34,35/E:(7,8)(10,11)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;d6;d7;s6s7;s5;;s9;s13;;;s14;s15s17;s15;s16;s8s9;s12s19;s16s18s22;s17s20s21;s19;s21;s23;s12;s3d4;d10;d11;d12;s20;s22;s11s28;s24;s1;s2;s3;s4;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.2449,-4.5011,0;5.9403,-6.21,0;5.256,-4.3188,0;4.9536,-6.0377,0;6.5871,-5.4467,0;0,-1,0;-.866,-3.5,0;4.3085,-6.8017,0;3.3188,-6.6268,0;.3466,-6.103,0;2.2913,-3.7854,0;2.9759,-5.6823,0;1.9855,-5.5075,0;.0017,-5.1536,0;3.288,-3.9609,0;4.6127,-5.0916,0;.6495,-4.375,0;1.6407,-4.5582,0;3.6265,-4.9096,0;-1.513,-6.03,0;5.5976,-5.2649,0;.9945,-5.3214,0;-.866,-2.5,0;0,2.0104,0;7.5713,-5.6236,0;.866,-1.5,0;-1.732,-4,0;3.2914,-2.2109,0;.9954,-3.4367,0;-.866,-1.5,0;3.964,-5.851,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5682,-4.1196,0;6.1106,-6.6801,0;5.0859,-3.8486,0;4.1368,-7.2713,0;4.7409,-7.0526,0;2.8263,-6.7132,0;3.3185,-7.1268,0;-.1234,-6.2737,0;.5173,-6.5729,0;2.4624,-3.3157,0;1.8585,-3.535,0;2.8053,-5.2123,0;2.0289,-6.0056,0;-.3207,-4.7714,0;3.7808,-3.8761,0;-1.7634,-5.5973,0;-1.2626,-6.4628,0;-1.9458,-6.2805,0;5.6842,-4.7725,0;5.5109,-5.7573,0;6.09,-5.3515,0;1.3761,-5.6445,0;.6129,-4.9983,0;.6714,-5.703,0;-1.366,-2.5,0;-.366,-2.5,0;3.7249,-1.9617,0;.6756,-3.0524,0;

Duplicates DB11487

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11487.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11487.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11487.sdf

Formula	C₂₈H₃₂FNO₆
MW	497.56
InChIKey	BQTXJHAJMDGOFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	3.1554
PSA	113.79
MR	129.39
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.28584
PM7_Total_Energy_ev	-6294.40359
PM7_Electronic_Energy_ev	-60500.07234
PM7_Dipole_Debye	3.86452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.893
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	458.14
PM7_COSMO_Volue_cubic_ang	581.6
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	9.893
PM7_Energy_Gap_ev	8.791
PM7_Global_Hardness_ev	4.3955
PM7_Global_Softness_ev	0.22750540325332727
PM7_Chemical_Potential_ev	-5.4975
PM7_Electronigativity_ev	5.4975
PM7_Back_Donation_Energy_ev	-1.098875
PM7_Electrophilicity_ev	3.4378917358662267
OPENEYE_Name	[2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] pyridine-4-carboxylate
SMILES	c1cnccc1C(=O)OCC(=O)C2(C(CC3C2(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)C)O
Canonical_SMILES	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(=O)c1ccncc1)C)C)C
InChI	1/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3
InChI_3D	1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1
AuxInfo	1/0/N:25,26,27,13,14,6,1,2,8,3,4,15,7,16,28,19,5,9,10,17,18,20,12,11,21,23,24,22,36,29,30,33,32,31,34,35/E:(7,8)(10,11)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;d6;d7;s6s7;s5;;s9;s13;;;s14;s15s17;s15;s16;s8s9;s12s19;s16s18s22;s17s20s21;s19;s21;s23;s12;s3d4;d10;d11;d12;s20;s22;s11s28;s24;s1;s2;s3;s4;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.2449,-4.5011,0;5.9403,-6.21,0;5.256,-4.3188,0;4.9536,-6.0377,0;6.5871,-5.4467,0;0,-1,0;-.866,-3.5,0;4.3085,-6.8017,0;3.3188,-6.6268,0;.3466,-6.103,0;2.2913,-3.7854,0;2.9759,-5.6823,0;1.9855,-5.5075,0;.0017,-5.1536,0;3.288,-3.9609,0;4.6127,-5.0916,0;.6495,-4.375,0;1.6407,-4.5582,0;3.6265,-4.9096,0;-1.513,-6.03,0;5.5976,-5.2649,0;.9945,-5.3214,0;-.866,-2.5,0;0,2.0104,0;7.5713,-5.6236,0;.866,-1.5,0;-1.732,-4,0;3.2914,-2.2109,0;.9954,-3.4367,0;-.866,-1.5,0;3.964,-5.851,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5682,-4.1196,0;6.1106,-6.6801,0;5.0859,-3.8486,0;4.1368,-7.2713,0;4.7409,-7.0526,0;2.8263,-6.7132,0;3.3185,-7.1268,0;-.1234,-6.2737,0;.5173,-6.5729,0;2.4624,-3.3157,0;1.8585,-3.535,0;2.8053,-5.2123,0;2.0289,-6.0056,0;-.3207,-4.7714,0;3.7808,-3.8761,0;-1.7634,-5.5973,0;-1.2626,-6.4628,0;-1.9458,-6.2805,0;5.6842,-4.7725,0;5.5109,-5.7573,0;6.09,-5.3515,0;1.3761,-5.6445,0;.6129,-4.9983,0;.6714,-5.703,0;-1.366,-2.5,0;-.366,-2.5,0;3.7249,-1.9617,0;.6756,-3.0524,0;
Duplicates	DB11487
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11487.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11487.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11487.sdf