CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06781 (6103)

Formula C₂₇H₃₄F₂O₇

MW 508.56

InChIKey WYQPLTPSGFELIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.73

logP 3.5195

PSA 106.97

MR 126.289

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.86168

PM7_Total_Energy_ev -6774.21924

PM7_Electronic_Energy_ev -65922.30949

PM7_Dipole_Debye 4.85017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.015

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 457.06

PM7_COSMO_Volue_cubic_ang 600.83

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 10.015

PM7_Energy_Gap_ev 9.271

PM7_Global_Hardness_ev 4.6355

PM7_Global_Softness_ev 0.21572645885017797

PM7_Chemical_Potential_ev -5.3795

PM7_Electronigativity_ev 5.3795

PM7_Back_Donation_Energy_ev -1.158875

PM7_Electrophilicity_ev 3.121456180563046

OPENEYE_Name [(6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{R})-17-(2-acetoxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate

SMILES C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CCC4(C(=O)COC(=O)C)OC(=O)CCC)C)O)F)F)C

Canonical_SMILES CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)COC(=O)C

InChI 1/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3

InChI_3D 1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1

AuxInfo 1/0/N:24,21,22,23,27,26,1,9,3,10,2,11,12,25,7,5,14,15,4,13,16,6,8,17,19,18,20,35,36,30,28,32,29,31,34,33/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;s9;;;s4s11;s9;s11s14;s12;s3s4;s6s10;s12s14s18;s15s16s17;s7;s17;s19;;s6;s8;s24s26;d5;d6;d7;d8;s16;s8s18;s7s25;s13;s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;4.1262,7.0115,0;7.3306,4.1908,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;3.1418,6.8357,0;.8686,.5076,0;5.2163,2.0206,0;9.2633,6.4853,0;4.4308,5.3064,0;7.9748,4.9556,0;8.6191,5.7205,0;-.8653,-.5013,0;3.1064,4.1901,0;4.4662,7.9519,0;7.6708,3.2505,0;1.9981,4.1641,0;6.3461,4.3663,0;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;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1045,2.4317,0;3.0539,7.3279,0;3.2297,6.3434,0;2.6496,6.7477,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;9.6457,6.1632,0;8.8809,6.8074,0;9.5854,6.8677,0;3.9606,5.4764,0;4.901,5.1365,0;8.3573,4.6335,0;7.5924,5.2778,0;8.2367,6.0426,0;9.0015,5.3983,0;1.5057,4.2509,0;

Duplicates DB06781

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06781.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06781.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06781.sdf

Formula	C₂₇H₃₄F₂O₇
MW	508.56
InChIKey	WYQPLTPSGFELIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.73
logP	3.5195
PSA	106.97
MR	126.289
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.86168
PM7_Total_Energy_ev	-6774.21924
PM7_Electronic_Energy_ev	-65922.30949
PM7_Dipole_Debye	4.85017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.015
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	457.06
PM7_COSMO_Volue_cubic_ang	600.83
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	10.015
PM7_Energy_Gap_ev	9.271
PM7_Global_Hardness_ev	4.6355
PM7_Global_Softness_ev	0.21572645885017797
PM7_Chemical_Potential_ev	-5.3795
PM7_Electronigativity_ev	5.3795
PM7_Back_Donation_Energy_ev	-1.158875
PM7_Electrophilicity_ev	3.121456180563046
OPENEYE_Name	[(6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{R})-17-(2-acetoxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILES	C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CCC4(C(=O)COC(=O)C)OC(=O)CCC)C)O)F)F)C
Canonical_SMILES	CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)COC(=O)C
InChI	1/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3
InChI_3D	1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
AuxInfo	1/0/N:24,21,22,23,27,26,1,9,3,10,2,11,12,25,7,5,14,15,4,13,16,6,8,17,19,18,20,35,36,30,28,32,29,31,34,33/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;s9;;;s4s11;s9;s11s14;s12;s3s4;s6s10;s12s14s18;s15s16s17;s7;s17;s19;;s6;s8;s24s26;d5;d6;d7;d8;s16;s8s18;s7s25;s13;s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;4.1262,7.0115,0;7.3306,4.1908,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;3.1418,6.8357,0;.8686,.5076,0;5.2163,2.0206,0;9.2633,6.4853,0;4.4308,5.3064,0;7.9748,4.9556,0;8.6191,5.7205,0;-.8653,-.5013,0;3.1064,4.1901,0;4.4662,7.9519,0;7.6708,3.2505,0;1.9981,4.1641,0;6.3461,4.3663,0;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;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1045,2.4317,0;3.0539,7.3279,0;3.2297,6.3434,0;2.6496,6.7477,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;9.6457,6.1632,0;8.8809,6.8074,0;9.5854,6.8677,0;3.9606,5.4764,0;4.901,5.1365,0;8.3573,4.6335,0;7.5924,5.2778,0;8.2367,6.0426,0;9.0015,5.3983,0;1.5057,4.2509,0;
Duplicates	DB06781
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06781.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06781.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06781.sdf