CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109433_s0 (10136)

Formula C₂₉H₄₁FO₆S

MW 536.7

InChIKey UHTMZVDPEDLBMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.78

logP 5.3292

PSA 115.2

MR 143.243

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.46548

PM7_Total_Energy_ev -6530.94927

PM7_Electronic_Energy_ev -68982.53896

PM7_Dipole_Debye 5.08738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 497.33

PM7_COSMO_Volue_cubic_ang 650.83

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.572997127887893

OPENEYE_Name [(8~{R},9~{S},10~{R},11~{S},13~{R},14~{S},16~{S},17~{R})-17-acetoxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-1-(methylsulfanylmethyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate

SMILES C1=C2CCC3C4CC(C(C4(CC(C3(C2(C(=CC1=O)CSC)C)F)O)C)(OC(=O)C)OC(=O)CCCC)C

Canonical_SMILES CCCCC(=O)O[C@]1(OC(=O)C)[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)CSC)F

InChI 1/C29H41FO6S/c1-7-8-9-25(34)36-29(35-18(3)31)17(2)12-23-22-11-10-19-13-21(32)14-20(16-37-6)27(19,5)28(22,30)24(33)15-26(23,29)4/h13-14,17,22-24,33H,7-12,15-16H2,1-6H3

InChI_3D 1S/C29H41FO6S/c1-7-8-9-25(34)36-29(35-18(3)31)17(2)12-23-22-11-10-19-13-21(32)14-20(16-37-6)27(19,5)28(22,30)24(33)15-26(23,29)4/h13-14,17,22-24,33H,7-12,15-16H2,1-6H3/t17-,22+,23-,24-,26+,27+,28+,29+/m0/s1

AuxInfo 1/0/N:24,21,20,23,22,25,28,29,27,8,9,10,1,2,11,26,14,6,3,4,5,12,13,15,7,17,16,18,19,36,31,30,33,32,34,35,37/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s3;s8;;;s9;s10s12;s10;s11;s3s4;s11s13;s12s15s16;s14s17;s6;s14;s16;s17;;;s4;s7;s24;s27s28;d5;d6;d7;s15;s6s19;s7s19;s18;s25s26;s1;s2;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;s28;s28;s29;s29;s33;/rC:.8679,-.4977,0;0,1.0056,0;1.7371,0,0;.8679,1.5135,0;;3.1064,4.1901,0;6.0059,5.3067,0;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;4.349,2.5184,0;2.6012,1.5123,0;5.2187,3.0279,0;2.4619,4.9548,0;6.439,3.4544,0;.8686,.5076,0;5.2163,2.0206,0;8.5828,8.366,0;.8679,4.5135,0;.8679,2.5135,0;6.6501,6.0715,0;7.9386,7.6012,0;7.2944,6.8363,0;-.8653,-.5013,0;2.7665,3.2497,0;5.0214,5.4822,0;2.2547,3.4593,0;4.0908,4.366,0;6.3461,4.3663,0;2.6042,.5123,0;.8679,3.5135,0;.8677,-.9977,0;-.4337,1.2543,0;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;6.585,2.428,0;2.1045,2.4317,0;2.0796,4.6325,0;2.8442,5.277,0;2.1397,5.3371,0;6.9081,3.2813,0;5.9699,3.6275,0;6.6121,3.9234,0;.6196,.9412,0;.435,.2586,0;1.1176,.074,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;8.2004,8.6881,0;8.9653,8.0439,0;8.905,8.7484,0;.3679,4.5135,0;1.3679,4.5135,0;.8679,5.0135,0;.3679,2.5135,0;1.3679,2.5135,0;6.2677,6.3936,0;7.0325,5.7494,0;8.321,7.279,0;7.5562,7.9233,0;6.912,7.1584,0;7.6768,6.5142,0;1.7623,3.5461,0;

Duplicates CHEMBL109433_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109433_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109433_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109433_s0.sdf

Formula	C₂₉H₄₁FO₆S
MW	536.7
InChIKey	UHTMZVDPEDLBMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.78
logP	5.3292
PSA	115.2
MR	143.243
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.46548
PM7_Total_Energy_ev	-6530.94927
PM7_Electronic_Energy_ev	-68982.53896
PM7_Dipole_Debye	5.08738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	497.33
PM7_COSMO_Volue_cubic_ang	650.83
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.572997127887893
OPENEYE_Name	[(8~{R},9~{S},10~{R},11~{S},13~{R},14~{S},16~{S},17~{R})-17-acetoxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-1-(methylsulfanylmethyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
SMILES	C1=C2CCC3C4CC(C(C4(CC(C3(C2(C(=CC1=O)CSC)C)F)O)C)(OC(=O)C)OC(=O)CCCC)C
Canonical_SMILES	CCCCC(=O)O[C@]1(OC(=O)C)[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)CSC)F
InChI	1/C29H41FO6S/c1-7-8-9-25(34)36-29(35-18(3)31)17(2)12-23-22-11-10-19-13-21(32)14-20(16-37-6)27(19,5)28(22,30)24(33)15-26(23,29)4/h13-14,17,22-24,33H,7-12,15-16H2,1-6H3
InChI_3D	1S/C29H41FO6S/c1-7-8-9-25(34)36-29(35-18(3)31)17(2)12-23-22-11-10-19-13-21(32)14-20(16-37-6)27(19,5)28(22,30)24(33)15-26(23,29)4/h13-14,17,22-24,33H,7-12,15-16H2,1-6H3/t17-,22+,23-,24-,26+,27+,28+,29+/m0/s1
AuxInfo	1/0/N:24,21,20,23,22,25,28,29,27,8,9,10,1,2,11,26,14,6,3,4,5,12,13,15,7,17,16,18,19,36,31,30,33,32,34,35,37/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s3;s8;;;s9;s10s12;s10;s11;s3s4;s11s13;s12s15s16;s14s17;s6;s14;s16;s17;;;s4;s7;s24;s27s28;d5;d6;d7;s15;s6s19;s7s19;s18;s25s26;s1;s2;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;s28;s28;s29;s29;s33;/rC:.8679,-.4977,0;0,1.0056,0;1.7371,0,0;.8679,1.5135,0;;3.1064,4.1901,0;6.0059,5.3067,0;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;4.349,2.5184,0;2.6012,1.5123,0;5.2187,3.0279,0;2.4619,4.9548,0;6.439,3.4544,0;.8686,.5076,0;5.2163,2.0206,0;8.5828,8.366,0;.8679,4.5135,0;.8679,2.5135,0;6.6501,6.0715,0;7.9386,7.6012,0;7.2944,6.8363,0;-.8653,-.5013,0;2.7665,3.2497,0;5.0214,5.4822,0;2.2547,3.4593,0;4.0908,4.366,0;6.3461,4.3663,0;2.6042,.5123,0;.8679,3.5135,0;.8677,-.9977,0;-.4337,1.2543,0;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;6.585,2.428,0;2.1045,2.4317,0;2.0796,4.6325,0;2.8442,5.277,0;2.1397,5.3371,0;6.9081,3.2813,0;5.9699,3.6275,0;6.6121,3.9234,0;.6196,.9412,0;.435,.2586,0;1.1176,.074,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;8.2004,8.6881,0;8.9653,8.0439,0;8.905,8.7484,0;.3679,4.5135,0;1.3679,4.5135,0;.8679,5.0135,0;.3679,2.5135,0;1.3679,2.5135,0;6.2677,6.3936,0;7.0325,5.7494,0;8.321,7.279,0;7.5562,7.9233,0;6.912,7.1584,0;7.6768,6.5142,0;1.7623,3.5461,0;
Duplicates	CHEMBL109433_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109433_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109433_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109433_s0.sdf