CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177775 (94035)

Formula C₂₈H₃₉FO₆

MW 490.61

InChIKey PQVDYPCHUGFHAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 8

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 3.03

logP 3.8828

PSA 100.9

MR 130.662

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.70339

PM7_Total_Energy_ev -6204.24451

PM7_Electronic_Energy_ev -63258.01145

PM7_Dipole_Debye 5.84764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.771

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 446.72

PM7_COSMO_Volue_cubic_ang 600.03

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 9.771

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 2.7934980441538957

OPENEYE_Name [2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-9-fluoro-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] 3,3-dimethylbutanoate

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)CC(C)(C)C)O)C)C)O)F)C

Canonical_SMILES O=C(CC(C)(C)C)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F

InChI 1/C28H39FO6/c1-16-11-20-19-8-7-17-12-18(30)9-10-25(17,5)27(19,29)21(31)13-26(20,6)28(16,34)22(32)15-35-23(33)14-24(2,3)4/h9-10,12,16,19-21,31,34H,7-8,11,13-15H2,1-6H3

InChI_3D 1S/C28H39FO6/c1-16-11-20-19-8-7-17-12-18(30)9-10-25(17,5)27(19,29)21(31)13-26(20,6)28(16,34)22(32)15-35-23(33)14-24(2,3)4/h9-10,12,16,19-21,31,34H,7-8,11,13-15H2,1-6H3/t16-,19+,20+,21+,25+,26+,27+,28+/m1/s1

AuxInfo 1/0/N:20,23,24,25,21,22,8,9,1,3,10,2,11,27,26,14,4,5,12,13,15,6,7,28,16,18,19,17,35,29,32,30,31,33,34/E:(2,3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s14;s16;s18;;;;s6;s7;s23s24s25s27;d5;d6;d7;s15;s17;s7s26;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;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;s27;s27;s32;s33;/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;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;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;1.173,6.484,0;2.3332,5.6754,0;1.9816,7.6442,0;4.4308,5.3064,0;3.1418,6.8357,0;2.1574,6.6598,0;-.8653,-.5013,0;3.1064,4.1901,0;4.4662,7.9519,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;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;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;1.085,6.9762,0;1.2609,5.9918,0;.6808,6.3961,0;1.841,5.5875,0;2.8254,5.7633,0;2.4211,5.1832,0;2.4738,7.7322,0;1.4893,7.5563,0;1.8936,8.1365,0;3.9606,5.4764,0;4.901,5.1365,0;3.0539,7.3279,0;3.2297,6.3434,0;1.5057,4.2509,0;6.8384,4.2786,0;

Duplicates ChEBI177775

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177775.sdf

Formula	C₂₈H₃₉FO₆
MW	490.61
InChIKey	PQVDYPCHUGFHAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	8
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	3.03
logP	3.8828
PSA	100.9
MR	130.662
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.70339
PM7_Total_Energy_ev	-6204.24451
PM7_Electronic_Energy_ev	-63258.01145
PM7_Dipole_Debye	5.84764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.771
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	446.72
PM7_COSMO_Volue_cubic_ang	600.03
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	9.771
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	2.7934980441538957
OPENEYE_Name	[2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-9-fluoro-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] 3,3-dimethylbutanoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)CC(C)(C)C)O)C)C)O)F)C
Canonical_SMILES	O=C(CC(C)(C)C)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
InChI	1/C28H39FO6/c1-16-11-20-19-8-7-17-12-18(30)9-10-25(17,5)27(19,29)21(31)13-26(20,6)28(16,34)22(32)15-35-23(33)14-24(2,3)4/h9-10,12,16,19-21,31,34H,7-8,11,13-15H2,1-6H3
InChI_3D	1S/C28H39FO6/c1-16-11-20-19-8-7-17-12-18(30)9-10-25(17,5)27(19,29)21(31)13-26(20,6)28(16,34)22(32)15-35-23(33)14-24(2,3)4/h9-10,12,16,19-21,31,34H,7-8,11,13-15H2,1-6H3/t16-,19+,20+,21+,25+,26+,27+,28+/m1/s1
AuxInfo	1/0/N:20,23,24,25,21,22,8,9,1,3,10,2,11,27,26,14,4,5,12,13,15,6,7,28,16,18,19,17,35,29,32,30,31,33,34/E:(2,3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s14;s16;s18;;;;s6;s7;s23s24s25s27;d5;d6;d7;s15;s17;s7s26;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;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;s27;s27;s32;s33;/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;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;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;1.173,6.484,0;2.3332,5.6754,0;1.9816,7.6442,0;4.4308,5.3064,0;3.1418,6.8357,0;2.1574,6.6598,0;-.8653,-.5013,0;3.1064,4.1901,0;4.4662,7.9519,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;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;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;1.085,6.9762,0;1.2609,5.9918,0;.6808,6.3961,0;1.841,5.5875,0;2.8254,5.7633,0;2.4211,5.1832,0;2.4738,7.7322,0;1.4893,7.5563,0;1.8936,8.1365,0;3.9606,5.4764,0;4.901,5.1365,0;3.0539,7.3279,0;3.2297,6.3434,0;1.5057,4.2509,0;6.8384,4.2786,0;
Duplicates	ChEBI177775
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177775.sdf