CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109342_s0 (10029)

Formula C₂₃H₃₁FO₆

MW 422.49

InChIKey IXQXTLBVUAXXNT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

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 1.22

logP 2.3004

PSA 100.9

MR 107.323

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.83348

PM7_Total_Energy_ev -5481.74108

PM7_Electronic_Energy_ev -49136.05111

PM7_Dipole_Debye 4.18961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.894

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 393.94

PM7_COSMO_Volue_cubic_ang 499.58

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 9.894

PM7_Energy_Gap_ev 9.664

PM7_Global_Hardness_ev 4.832

PM7_Global_Softness_ev 0.20695364238410596

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -1.208

PM7_Electrophilicity_ev 2.6514739238410594

OPENEYE_Name [2-[(6~{S},8~{R},9~{S},10~{S},11~{S},13~{S},14~{R},17~{R})-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate

SMILES C1=C2C(CC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COC(=O)C)O)F

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

InChI 1/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3

InChI_3D 1S/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3/t14-,15-,17+,18+,20-,21-,22+,23+/m1/s1

AuxInfo 1/0/N:20,21,22,6,8,7,9,1,10,11,23,5,3,14,13,2,12,16,4,15,17,19,18,30,26,24,27,25,28,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s6;;s8;;;s2s10;s8;s10s13;s14;s11s15;s2s7s15;s4s9;s11s13s18;s5;s17;s19;s4;d3;d4;d5;s16;s18;s5s23;s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;5.7551,6.4227,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.3996,5.6581,0;.8686,.5076,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;6.0951,7.3632,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;3.246,-1.2653,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1045,2.4317,0;6.7819,5.9803,0;6.0173,5.3359,0;6.7219,5.2758,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;4.901,5.1365,0;3.9606,5.4764,0;1.5057,4.2509,0;6.8384,4.2786,0;

Duplicates CHEMBL109342_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109342_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109342_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109342_s0.sdf

Formula	C₂₃H₃₁FO₆
MW	422.49
InChIKey	IXQXTLBVUAXXNT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
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	1.22
logP	2.3004
PSA	100.9
MR	107.323
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.83348
PM7_Total_Energy_ev	-5481.74108
PM7_Electronic_Energy_ev	-49136.05111
PM7_Dipole_Debye	4.18961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.894
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	393.94
PM7_COSMO_Volue_cubic_ang	499.58
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	9.894
PM7_Energy_Gap_ev	9.664
PM7_Global_Hardness_ev	4.832
PM7_Global_Softness_ev	0.20695364238410596
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-1.208
PM7_Electrophilicity_ev	2.6514739238410594
OPENEYE_Name	[2-[(6~{S},8~{R},9~{S},10~{S},11~{S},13~{S},14~{R},17~{R})-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
SMILES	C1=C2C(CC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COC(=O)C)O)F
Canonical_SMILES	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)[C@H]1[C@@H]2C[C@@H](C2=CC(=O)CC[C@@]12C)F
InChI	1/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3
InChI_3D	1S/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3/t14-,15-,17+,18+,20-,21-,22+,23+/m1/s1
AuxInfo	1/0/N:20,21,22,6,8,7,9,1,10,11,23,5,3,14,13,2,12,16,4,15,17,19,18,30,26,24,27,25,28,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s6;;s8;;;s2s10;s8;s10s13;s14;s11s15;s2s7s15;s4s9;s11s13s18;s5;s17;s19;s4;d3;d4;d5;s16;s18;s5s23;s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;5.7551,6.4227,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.3996,5.6581,0;.8686,.5076,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;6.0951,7.3632,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;3.246,-1.2653,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1045,2.4317,0;6.7819,5.9803,0;6.0173,5.3359,0;6.7219,5.2758,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;4.901,5.1365,0;3.9606,5.4764,0;1.5057,4.2509,0;6.8384,4.2786,0;
Duplicates	CHEMBL109342_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109342_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109342_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109342_s0.sdf