CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16221 (12925)

Formula C₂₈H₂₉F₅O₃

MW 508.53

InChIKey VHZPUDNSVGRVMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 5.15

logP 6.7174

PSA 54.37

MR 125.002

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.83551

PM7_Total_Energy_ev -7045.50678

PM7_Electronic_Energy_ev -63638.15871

PM7_Dipole_Debye 4.98773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 442.68

PM7_COSMO_Volue_cubic_ang 566.54

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 2.974854230989137

OPENEYE_Name (8~{S},11~{R},13~{S},14~{S},17~{S})-11-(4-acetylphenyl)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

SMILES c1cc(ccc1C(=O)C)C2C3=C4C(=CC(=O)CC4)CCC3C5CCC(C5(C2)C)(C(C(F)(F)F)(F)F)O

Canonical_SMILES O=C1CCC2=C3[C@H](C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@]4(O)C(C(F)(F)F)(F)F)C)c1ccc(cc1)C(=O)C

InChI 1/C28H29F5O3/c1-15(34)16-3-5-17(6-4-16)22-14-25(2)23(11-12-26(25,36)27(29,30)28(31,32)33)21-9-7-18-13-19(35)8-10-20(18)24(21)22/h3-6,13,21-23,36H,7-12,14H2,1-2H3

InChI_3D 1S/C28H29F5O3/c1-15(34)16-3-5-17(6-4-16)22-14-25(2)23(11-12-26(25,36)27(29,30)28(31,32)33)21-9-7-18-13-19(35)8-10-20(18)24(21)22/h3-6,13,21-23,36H,7-12,14H2,1-2H3/t21-,22+,23-,25-,26-/m0/s1

AuxInfo 1/0/N:25,26,1,2,3,4,13,15,16,14,17,18,7,19,12,5,6,8,11,9,21,20,22,10,23,24,27,28,32,33,34,35,36,30,29,31/E:(3,4)(5,6)(29,30)(31,32,33)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;s5;s8;s9;s11s14;s13;;s17;;s6s10s19;s10s16;s17s21;s19s22;s18s23;s12;s23;s24;s27;d11;d12;s24;s27;s27;s28;s28;s28;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s31;/rC:2.5524,5.1777,0;.922,4.5842,0;2.8962,4.2331,0;1.2658,3.6397,0;1.567,5.3484,0;2.2547,3.4593,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;1.225,6.2881,0;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;1.8678,7.0542,0;5.2163,2.0206,0;6.3461,4.3663,0;6.9904,5.1312,0;-.8653,-.5013,0;.2402,6.4618,0;4.5742,3.7925,0;5.5813,5.0106,0;7.1109,3.7221,0;6.2255,5.7754,0;7.7552,4.4869,0;7.6346,5.896,0;2.8732,5.5611,0;.4297,4.6718,0;3.3889,4.1477,0;.9433,3.2576,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;3.4764,1.5071,0;4.4764,1.0252,0;2.2508,6.7328,0;1.4847,7.3756,0;2.1892,7.4372,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.7442,4.2627,0;

Duplicates DB16221

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16221.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16221.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16221.sdf

Formula	C₂₈H₂₉F₅O₃
MW	508.53
InChIKey	VHZPUDNSVGRVMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	5.15
logP	6.7174
PSA	54.37
MR	125.002
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.83551
PM7_Total_Energy_ev	-7045.50678
PM7_Electronic_Energy_ev	-63638.15871
PM7_Dipole_Debye	4.98773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	442.68
PM7_COSMO_Volue_cubic_ang	566.54
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	2.974854230989137
OPENEYE_Name	(8~{S},11~{R},13~{S},14~{S},17~{S})-11-(4-acetylphenyl)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES	c1cc(ccc1C(=O)C)C2C3=C4C(=CC(=O)CC4)CCC3C5CCC(C5(C2)C)(C(C(F)(F)F)(F)F)O
Canonical_SMILES	O=C1CCC2=C3[C@H](C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@]4(O)C(C(F)(F)F)(F)F)C)c1ccc(cc1)C(=O)C
InChI	1/C28H29F5O3/c1-15(34)16-3-5-17(6-4-16)22-14-25(2)23(11-12-26(25,36)27(29,30)28(31,32)33)21-9-7-18-13-19(35)8-10-20(18)24(21)22/h3-6,13,21-23,36H,7-12,14H2,1-2H3
InChI_3D	1S/C28H29F5O3/c1-15(34)16-3-5-17(6-4-16)22-14-25(2)23(11-12-26(25,36)27(29,30)28(31,32)33)21-9-7-18-13-19(35)8-10-20(18)24(21)22/h3-6,13,21-23,36H,7-12,14H2,1-2H3/t21-,22+,23-,25-,26-/m0/s1
AuxInfo	1/0/N:25,26,1,2,3,4,13,15,16,14,17,18,7,19,12,5,6,8,11,9,21,20,22,10,23,24,27,28,32,33,34,35,36,30,29,31/E:(3,4)(5,6)(29,30)(31,32,33)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;s5;s8;s9;s11s14;s13;;s17;;s6s10s19;s10s16;s17s21;s19s22;s18s23;s12;s23;s24;s27;d11;d12;s24;s27;s27;s28;s28;s28;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s31;/rC:2.5524,5.1777,0;.922,4.5842,0;2.8962,4.2331,0;1.2658,3.6397,0;1.567,5.3484,0;2.2547,3.4593,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;1.225,6.2881,0;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;1.8678,7.0542,0;5.2163,2.0206,0;6.3461,4.3663,0;6.9904,5.1312,0;-.8653,-.5013,0;.2402,6.4618,0;4.5742,3.7925,0;5.5813,5.0106,0;7.1109,3.7221,0;6.2255,5.7754,0;7.7552,4.4869,0;7.6346,5.896,0;2.8732,5.5611,0;.4297,4.6718,0;3.3889,4.1477,0;.9433,3.2576,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;3.4764,1.5071,0;4.4764,1.0252,0;2.2508,6.7328,0;1.4847,7.3756,0;2.1892,7.4372,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.7442,4.2627,0;
Duplicates	DB16221
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16221.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16221.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16221.sdf