CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188569 (102873)

Formula C₂₄H₂₉F₃O₆

MW 470.49

InChIKey YXKFATPOEMHNMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.7117

PSA 100.9

MR 111.834

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.12087

PM7_Total_Energy_ev -6508.57373

PM7_Electronic_Energy_ev -58554.2214

PM7_Dipole_Debye 6.46572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.188

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 409.95

PM7_COSMO_Volue_cubic_ang 529.84

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 10.188

PM7_Energy_Gap_ev 9.212

PM7_Global_Hardness_ev 4.606

PM7_Global_Softness_ev 0.21710811984368214

PM7_Chemical_Potential_ev -5.582

PM7_Electronigativity_ev 5.582

PM7_Back_Donation_Energy_ev -1.1515

PM7_Electrophilicity_ev 3.3824059921841076

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

SMILES C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)C)O)C)C)O)F)(F)F)C

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

InChI 1/C24H29F3O6/c1-12-7-15-16-9-22(25,26)17-8-14(29)5-6-20(17,3)23(16,27)18(30)10-21(15,4)24(12,32)19(31)11-33-13(2)28/h5-6,8,12,15-16,18,30,32H,7,9-11H2,1-4H3

InChI_3D 1S/C24H29F3O6/c1-12-7-15-16-9-22(25,26)17-8-14(29)5-6-20(17,3)23(16,27)18(30)10-21(15,4)24(12,32)19(31)11-33-13(2)28/h5-6,8,12,15-16,18,30,32H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21+,23+,24+/m1/s1

AuxInfo 1/0/N:21,20,22,23,1,3,8,2,9,10,24,13,7,5,11,12,4,14,6,15,18,16,19,17,31,32,33,27,25,28,26,29,30/E:(25,26)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;;s8;s9s11;s8;s10;s3s4;s4s9;s6s13;s10s11s17;s12s14s15;s7;s13;s15;s18;s6;d5;d6;d7;s14;s17;s7s24;s16;s16;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/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;6.0915,1.5061,0;3.4748,.0023,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;2.6037,-.4989,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;6.0951,7.3632,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;6.3996,5.6581,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;3.246,-1.2653,0;1.9612,-1.2652,0;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;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;6.2659,2.9853,0;2.1045,2.4317,0;6.5653,7.1932,0;5.6248,7.5331,0;6.265,7.8334,0;7.9036,2.6995,0;7.7271,1.7152,0;8.3075,2.1191,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;4.901,5.1365,0;3.9606,5.4764,0;1.5057,4.2509,0;6.8384,4.2786,0;

Duplicates ChEBI188569

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188569.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188569.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188569.sdf

Formula	C₂₄H₂₉F₃O₆
MW	470.49
InChIKey	YXKFATPOEMHNMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.7117
PSA	100.9
MR	111.834
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.12087
PM7_Total_Energy_ev	-6508.57373
PM7_Electronic_Energy_ev	-58554.2214
PM7_Dipole_Debye	6.46572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.188
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	409.95
PM7_COSMO_Volue_cubic_ang	529.84
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	10.188
PM7_Energy_Gap_ev	9.212
PM7_Global_Hardness_ev	4.606
PM7_Global_Softness_ev	0.21710811984368214
PM7_Chemical_Potential_ev	-5.582
PM7_Electronigativity_ev	5.582
PM7_Back_Donation_Energy_ev	-1.1515
PM7_Electrophilicity_ev	3.3824059921841076
OPENEYE_Name	[2-oxo-2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-6,6,9-trifluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-8,11,12,14,15,16-hexahydro-7~{H}-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
SMILES	C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)C)O)C)C)O)F)(F)F)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CC(C2=CC(=O)C=C[C@]12C)(F)F)F
InChI	1/C24H29F3O6/c1-12-7-15-16-9-22(25,26)17-8-14(29)5-6-20(17,3)23(16,27)18(30)10-21(15,4)24(12,32)19(31)11-33-13(2)28/h5-6,8,12,15-16,18,30,32H,7,9-11H2,1-4H3
InChI_3D	1S/C24H29F3O6/c1-12-7-15-16-9-22(25,26)17-8-14(29)5-6-20(17,3)23(16,27)18(30)10-21(15,4)24(12,32)19(31)11-33-13(2)28/h5-6,8,12,15-16,18,30,32H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21+,23+,24+/m1/s1
AuxInfo	1/0/N:21,20,22,23,1,3,8,2,9,10,24,13,7,5,11,12,4,14,6,15,18,16,19,17,31,32,33,27,25,28,26,29,30/E:(25,26)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;;s8;s9s11;s8;s10;s3s4;s4s9;s6s13;s10s11s17;s12s14s15;s7;s13;s15;s18;s6;d5;d6;d7;s14;s17;s7s24;s16;s16;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/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;6.0915,1.5061,0;3.4748,.0023,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;2.6037,-.4989,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;6.0951,7.3632,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;6.3996,5.6581,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;3.246,-1.2653,0;1.9612,-1.2652,0;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;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;6.2659,2.9853,0;2.1045,2.4317,0;6.5653,7.1932,0;5.6248,7.5331,0;6.265,7.8334,0;7.9036,2.6995,0;7.7271,1.7152,0;8.3075,2.1191,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;4.901,5.1365,0;3.9606,5.4764,0;1.5057,4.2509,0;6.8384,4.2786,0;
Duplicates	ChEBI188569
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188569.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188569.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188569.sdf