CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5102 (2151)

Formula C₂₃H₃₁FO₆

MW 422.49

InChIKey SYWHXTATXSMDSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

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 0.94

logP 2.4445

PSA 100.9

MR 107.361

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.86223

PM7_Total_Energy_ev -5481.90846

PM7_Electronic_Energy_ev -49712.16663

PM7_Dipole_Debye 5.56596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 391.87

PM7_COSMO_Volue_cubic_ang 502.04

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 9.747

PM7_Global_Hardness_ev 4.8735

PM7_Global_Softness_ev 0.20519134092541294

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -1.218375

PM7_Electrophilicity_ev 2.5001572022160663

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

SMILES C1=C2CCC3C4CCC(C4(CC(C3(C2(CCC1=O)C)F)O)C)(C(=O)COC(=O)C)O

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

InChI 1/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3

InChI_3D 1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1

AuxInfo 1/0/N:20,21,22,6,8,7,10,9,11,1,12,23,5,2,3,14,13,15,4,16,18,17,19,30,26,24,27,25,28,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s12;s2s9;s4s11;s12s14s17;s13s15s16;s5;s16;s18;s4;d3;d4;d5;s15;s17;s5s23;s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;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;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;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;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;2.6042,.5123,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;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 ChEBI5102

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5102.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5102.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5102.sdf

Formula	C₂₃H₃₁FO₆
MW	422.49
InChIKey	SYWHXTATXSMDSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
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	0.94
logP	2.4445
PSA	100.9
MR	107.361
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.86223
PM7_Total_Energy_ev	-5481.90846
PM7_Electronic_Energy_ev	-49712.16663
PM7_Dipole_Debye	5.56596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	391.87
PM7_COSMO_Volue_cubic_ang	502.04
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	9.747
PM7_Global_Hardness_ev	4.8735
PM7_Global_Softness_ev	0.20519134092541294
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-1.218375
PM7_Electrophilicity_ev	2.5001572022160663
OPENEYE_Name	[2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{R})-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
SMILES	C1=C2CCC3C4CCC(C4(CC(C3(C2(CCC1=O)C)F)O)C)(C(=O)COC(=O)C)O
Canonical_SMILES	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F
InChI	1/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3
InChI_3D	1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
AuxInfo	1/0/N:20,21,22,6,8,7,10,9,11,1,12,23,5,2,3,14,13,15,4,16,18,17,19,30,26,24,27,25,28,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s12;s2s9;s4s11;s12s14s17;s13s15s16;s5;s16;s18;s4;d3;d4;d5;s15;s17;s5s23;s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;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;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;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;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;2.6042,.5123,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;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	ChEBI5102
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5102.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5102.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5102.sdf