CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14664 (11954)

Formula C₂₇H₃₆F₂O₅

MW 478.58

InChIKey UWGRWFCLGQWKPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.3258

PSA 80.67

MR 124.706

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.13072

PM7_Total_Energy_ev -6210.83834

PM7_Electronic_Energy_ev -58707.15452

PM7_Dipole_Debye 6.51658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.977

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 456.19

PM7_COSMO_Volue_cubic_ang 581.32

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 9.977

PM7_Energy_Gap_ev 9.273

PM7_Global_Hardness_ev 4.6365

PM7_Global_Softness_ev 0.21567993098242208

PM7_Chemical_Potential_ev -5.3405

PM7_Electronigativity_ev 5.3405

PM7_Back_Donation_Energy_ev -1.159125

PM7_Electrophilicity_ev 3.075697212336892

OPENEYE_Name [2-[(6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{S})-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2,2-dimethylpropanoate

SMILES C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CC(C4C(=O)COC(=O)C(C)(C)C)C)C)O)F)F)C

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

InChI 1/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3

InChI_3D 1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1

AuxInfo 1/0/N:20,23,24,25,22,21,1,3,9,2,8,10,26,15,5,14,13,4,11,6,16,12,7,27,18,17,19,33,34,28,29,31,30,32/E:(2,3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;;s4s8;s6;s8;s9s13;s9s12;s10;s3s4;s10s12s14;s13s16s17;s15;s17;s18;;;;s6;s7s23s24s25;d5;d6;d7;s16;s7s26;s11;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;5.7551,6.4227,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;2.6012,1.5123,0;6.6986,4.158,0;.8686,.5076,0;5.2163,2.0206,0;5.1546,7.7031,0;7.0355,7.0232,0;6.435,8.3036,0;4.4308,5.3064,0;6.0951,7.3632,0;-.8653,-.5013,0;3.1064,4.1901,0;6.3996,5.6581,0;1.9981,4.1641,0;4.7707,6.2469,0;3.246,-1.2653,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;5.5408,3.4103,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;2.1045,2.4317,0;6.2295,4.3311,0;7.1677,3.9849,0;6.8717,4.6271,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9846,7.2329,0;5.3246,8.1733,0;4.6844,7.8731,0;7.2055,7.4935,0;6.8655,6.553,0;7.5057,6.8533,0;5.9648,8.4736,0;6.9052,8.1336,0;6.605,8.7738,0;3.9606,5.4764,0;4.901,5.1365,0;1.5057,4.2509,0;

Duplicates DB14664

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14664.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14664.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14664.sdf

Formula	C₂₇H₃₆F₂O₅
MW	478.58
InChIKey	UWGRWFCLGQWKPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.3258
PSA	80.67
MR	124.706
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.13072
PM7_Total_Energy_ev	-6210.83834
PM7_Electronic_Energy_ev	-58707.15452
PM7_Dipole_Debye	6.51658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.977
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	456.19
PM7_COSMO_Volue_cubic_ang	581.32
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	9.977
PM7_Energy_Gap_ev	9.273
PM7_Global_Hardness_ev	4.6365
PM7_Global_Softness_ev	0.21567993098242208
PM7_Chemical_Potential_ev	-5.3405
PM7_Electronigativity_ev	5.3405
PM7_Back_Donation_Energy_ev	-1.159125
PM7_Electrophilicity_ev	3.075697212336892
OPENEYE_Name	[2-[(6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{S})-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2,2-dimethylpropanoate
SMILES	C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CC(C4C(=O)COC(=O)C(C)(C)C)C)C)O)F)F)C
Canonical_SMILES	O=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)COC(=O)C(C)(C)C)C)C)C
InChI	1/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3
InChI_3D	1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1
AuxInfo	1/0/N:20,23,24,25,22,21,1,3,9,2,8,10,26,15,5,14,13,4,11,6,16,12,7,27,18,17,19,33,34,28,29,31,30,32/E:(2,3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;;s4s8;s6;s8;s9s13;s9s12;s10;s3s4;s10s12s14;s13s16s17;s15;s17;s18;;;;s6;s7s23s24s25;d5;d6;d7;s16;s7s26;s11;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;5.7551,6.4227,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;2.6012,1.5123,0;6.6986,4.158,0;.8686,.5076,0;5.2163,2.0206,0;5.1546,7.7031,0;7.0355,7.0232,0;6.435,8.3036,0;4.4308,5.3064,0;6.0951,7.3632,0;-.8653,-.5013,0;3.1064,4.1901,0;6.3996,5.6581,0;1.9981,4.1641,0;4.7707,6.2469,0;3.246,-1.2653,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;5.5408,3.4103,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;2.1045,2.4317,0;6.2295,4.3311,0;7.1677,3.9849,0;6.8717,4.6271,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9846,7.2329,0;5.3246,8.1733,0;4.6844,7.8731,0;7.2055,7.4935,0;6.8655,6.553,0;7.5057,6.8533,0;5.9648,8.4736,0;6.9052,8.1336,0;6.605,8.7738,0;3.9606,5.4764,0;4.901,5.1365,0;1.5057,4.2509,0;
Duplicates	DB14664
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14664.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14664.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14664.sdf