CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31620 (9608)

Formula C₂₇H₃₆F₂O₆

MW 494.58

InChIKey JWRMHDSINXPDHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

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 2.7

logP 3.4407

PSA 100.9

MR 125.906

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.07478

PM7_Total_Energy_ev -6506.08379

PM7_Electronic_Energy_ev -62573.52508

PM7_Dipole_Debye 6.14651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.002

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 457.68

PM7_COSMO_Volue_cubic_ang 591.14

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 10.002

PM7_Energy_Gap_ev 9.269

PM7_Global_Hardness_ev 4.6345

PM7_Global_Softness_ev 0.21577300679684971

PM7_Chemical_Potential_ev -5.3675

PM7_Electronigativity_ev 5.3675

PM7_Back_Donation_Energy_ev -1.158625

PM7_Electrophilicity_ev 3.108216231524436

OPENEYE_Name [2-[(6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-6,9-difluoro-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] 2,2-dimethylpropanoate

SMILES C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)C(C)(C)C)O)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@]2(O)C(=O)COC(=O)C(C)(C)C)C)C)C

InChI 1/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3

InChI_3D 1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1

AuxInfo 1/0/N:20,23,24,25,21,22,1,3,9,2,8,10,26,14,5,13,12,4,11,15,6,7,27,16,18,19,17,34,35,28,31,29,30,32,33/E:(2,3,4)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;;s4s8;s8;s9s12;s9;s10;s3s4;s6s14;s10s13s17;s12s15s16;s14;s16;s18;;;;s6;s7s23s24s25;d5;d6;d7;s15;s17;s7s26;s11;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;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;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;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;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;3.5257,8.2919,0;5.4066,7.612,0;4.8061,8.8924,0;4.4308,5.3064,0;4.4662,7.9519,0;-.8653,-.5013,0;3.1064,4.1901,0;3.1418,6.8357,0;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;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;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.1045,2.4317,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.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;3.3557,7.8216,0;3.6957,8.7621,0;3.0555,8.4618,0;5.5766,8.0822,0;5.2366,7.1418,0;5.8768,7.442,0;4.3359,9.0624,0;5.2763,8.7224,0;4.9761,9.3626,0;3.9606,5.4764,0;4.901,5.1365,0;1.5057,4.2509,0;6.8384,4.2786,0;

Duplicates ChEBI31620;ChEBI177843_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31620.sdf

Formula	C₂₇H₃₆F₂O₆
MW	494.58
InChIKey	JWRMHDSINXPDHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
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	2.7
logP	3.4407
PSA	100.9
MR	125.906
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.07478
PM7_Total_Energy_ev	-6506.08379
PM7_Electronic_Energy_ev	-62573.52508
PM7_Dipole_Debye	6.14651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.002
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	457.68
PM7_COSMO_Volue_cubic_ang	591.14
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	10.002
PM7_Energy_Gap_ev	9.269
PM7_Global_Hardness_ev	4.6345
PM7_Global_Softness_ev	0.21577300679684971
PM7_Chemical_Potential_ev	-5.3675
PM7_Electronigativity_ev	5.3675
PM7_Back_Donation_Energy_ev	-1.158625
PM7_Electrophilicity_ev	3.108216231524436
OPENEYE_Name	[2-[(6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-6,9-difluoro-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] 2,2-dimethylpropanoate
SMILES	C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)C(C)(C)C)O)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@]2(O)C(=O)COC(=O)C(C)(C)C)C)C)C
InChI	1/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3
InChI_3D	1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1
AuxInfo	1/0/N:20,23,24,25,21,22,1,3,9,2,8,10,26,14,5,13,12,4,11,15,6,7,27,16,18,19,17,34,35,28,31,29,30,32,33/E:(2,3,4)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;;s4s8;s8;s9s12;s9;s10;s3s4;s6s14;s10s13s17;s12s15s16;s14;s16;s18;;;;s6;s7s23s24s25;d5;d6;d7;s15;s17;s7s26;s11;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;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;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;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;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;3.5257,8.2919,0;5.4066,7.612,0;4.8061,8.8924,0;4.4308,5.3064,0;4.4662,7.9519,0;-.8653,-.5013,0;3.1064,4.1901,0;3.1418,6.8357,0;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;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;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.1045,2.4317,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.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;3.3557,7.8216,0;3.6957,8.7621,0;3.0555,8.4618,0;5.5766,8.0822,0;5.2366,7.1418,0;5.8768,7.442,0;4.3359,9.0624,0;5.2763,8.7224,0;4.9761,9.3626,0;3.9606,5.4764,0;4.901,5.1365,0;1.5057,4.2509,0;6.8384,4.2786,0;
Duplicates	ChEBI31620;ChEBI177843_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31620.sdf