CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177864 (94108)

Formula C₂₉H₃₅FO₅

MW 482.59

InChIKey FXEMVMUWTJUWJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.1202

PSA 83.83

MR 131.174

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.78018

PM7_Total_Energy_ev -5976.03673

PM7_Electronic_Energy_ev -58267.05458

PM7_Dipole_Debye 3.05764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 460.37

PM7_COSMO_Volue_cubic_ang 584.31

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 2.8122833998005983

OPENEYE_Name (8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-17-(2-benzyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

SMILES c1ccc(cc1)COCC(=O)C2(C(CC3C2(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)C)O

Canonical_SMILES O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COCc1ccccc1)C)C)C

InChI 1/C29H35FO5/c1-18-13-23-22-10-9-20-14-21(31)11-12-26(20,2)28(22,30)24(32)15-27(23,3)29(18,34)25(33)17-35-16-19-7-5-4-6-8-19/h4-8,11-12,14,18,22-24,32,34H,9-10,13,15-17H2,1-3H3

InChI_3D 1S/C29H35FO5/c1-18-13-23-22-10-9-20-14-21(31)11-12-26(20,2)28(22,30)24(32)15-27(23,3)29(18,34)25(33)17-35-16-19-7-5-4-6-8-19/h4-8,11-12,14,18,22-24,32,34H,9-10,13,15-17H2,1-3H3/t18-,22+,23+,24+,26+,27+,28+,29+/m1/s1

AuxInfo 1/0/N:25,26,27,1,2,3,4,5,13,14,7,9,15,8,16,28,29,19,6,10,11,17,18,20,12,21,23,24,22,35,30,32,31,33,34/E:(5,6)(7,8)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s8;;s10;s13;;;s14;s15s17;s15;s16;s9s10;s12s19;s16s18s22;s17s20s21;s19;s21;s23;s6;s12;d11;d12;s20;s22;s28s29;s24;s1;s2;s3;s4;s5;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;/rC:4.3012,10.0182,0;5.2862,9.8455,0;3.6547,9.2552,0;5.6282,8.9003,0;3.9967,8.31,0;4.9852,8.1277,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;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;5.3254,7.1874,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;1.9981,4.1641,0;4.0908,4.366,0;5.6657,6.247,0;2.6042,.5123,0;4.1311,10.4883,0;5.6077,10.2284,0;3.1626,9.3437,0;6.1207,8.814,0;3.6734,7.9285,0;-.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;5.7956,7.3575,0;4.8552,7.0172,0;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;4.2608,4.8362,0;

Duplicates ChEBI177864

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177864.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177864.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177864.sdf

Formula	C₂₉H₃₅FO₅
MW	482.59
InChIKey	FXEMVMUWTJUWJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.1202
PSA	83.83
MR	131.174
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.78018
PM7_Total_Energy_ev	-5976.03673
PM7_Electronic_Energy_ev	-58267.05458
PM7_Dipole_Debye	3.05764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	460.37
PM7_COSMO_Volue_cubic_ang	584.31
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	2.8122833998005983
OPENEYE_Name	(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-17-(2-benzyloxyacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES	c1ccc(cc1)COCC(=O)C2(C(CC3C2(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)C)O
Canonical_SMILES	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COCc1ccccc1)C)C)C
InChI	1/C29H35FO5/c1-18-13-23-22-10-9-20-14-21(31)11-12-26(20,2)28(22,30)24(32)15-27(23,3)29(18,34)25(33)17-35-16-19-7-5-4-6-8-19/h4-8,11-12,14,18,22-24,32,34H,9-10,13,15-17H2,1-3H3
InChI_3D	1S/C29H35FO5/c1-18-13-23-22-10-9-20-14-21(31)11-12-26(20,2)28(22,30)24(32)15-27(23,3)29(18,34)25(33)17-35-16-19-7-5-4-6-8-19/h4-8,11-12,14,18,22-24,32,34H,9-10,13,15-17H2,1-3H3/t18-,22+,23+,24+,26+,27+,28+,29+/m1/s1
AuxInfo	1/0/N:25,26,27,1,2,3,4,5,13,14,7,9,15,8,16,28,29,19,6,10,11,17,18,20,12,21,23,24,22,35,30,32,31,33,34/E:(5,6)(7,8)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s8;;s10;s13;;;s14;s15s17;s15;s16;s9s10;s12s19;s16s18s22;s17s20s21;s19;s21;s23;s6;s12;d11;d12;s20;s22;s28s29;s24;s1;s2;s3;s4;s5;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;/rC:4.3012,10.0182,0;5.2862,9.8455,0;3.6547,9.2552,0;5.6282,8.9003,0;3.9967,8.31,0;4.9852,8.1277,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;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;5.3254,7.1874,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;1.9981,4.1641,0;4.0908,4.366,0;5.6657,6.247,0;2.6042,.5123,0;4.1311,10.4883,0;5.6077,10.2284,0;3.1626,9.3437,0;6.1207,8.814,0;3.6734,7.9285,0;-.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;5.7956,7.3575,0;4.8552,7.0172,0;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;4.2608,4.8362,0;
Duplicates	ChEBI177864
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177864.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177864.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177864.sdf