CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34509_t1 (11020)

Formula C₂₄H₃₃FO₆

MW 436.52

InChIKey BOVHIJANKWMGEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.6412

PSA 93.06

MR 110.977

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.74006

PM7_Total_Energy_ev -5631.49174

PM7_Electronic_Energy_ev -54650.27844

PM7_Dipole_Debye 4.31796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.8

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 379.59

PM7_COSMO_Volue_cubic_ang 515

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 9.8

PM7_Energy_Gap_ev 9.749

PM7_Global_Hardness_ev 4.8745

PM7_Global_Softness_ev 0.20514924607652066

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -1.218625

PM7_Electrophilicity_ev 2.4885167965945225

OPENEYE_Name (2~{S})-2-[(1~{S},2~{S},4~{R},8~{R},9~{S},11~{S},12~{R},13~{S})-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-8-yl]-2-hydroxy-acetaldehyde

SMILES C1=C2CCC3C4CC5C(C4(CC(C3(C2(CCC1=O)C)F)O)C)(OC(O5)(C)C)C(C=O)O

Canonical_SMILES O=C[C@H]([C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)CC[C@]21C)F)(C)C)O

InChI 1/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h9,12,15-19,28-29H,5-8,10-11H2,1-4H3

InChI_3D 1S/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h9,12,15-19,28-29H,5-8,10-11H2,1-4H3/t15-,16-,17-,18+,19+,21-,22-,23-,24+/m0/s1

AuxInfo 1/0/N:22,23,20,21,5,7,6,8,1,9,10,24,2,3,11,12,14,4,13,19,15,17,18,16,31,30,25,29,26,27,28/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s7;s9s11;s9;s10;s2s8;s4s13;s10s12s16;s11s14s15;;s15;s17;s19;s19;s4;d3;s4;s13s19;s16s19;s14;d24;s18;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;s29;/rC:.8679,-.4977,0;1.7371,0,0;;4.2744,4.2502,0;2.6038,-.4989,0;0,1.0111,0;3.4748,.0023,0;.8679,1.5136,0;5.311,1.1991,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5085,0;5.899,2.0186,0;2.5967,2.5197,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;2.6012,1.5124,0;6.8602,3.3411,0;.8686,.5076,0;5.1552,1.9352,0;7.0682,4.3192,0;8.6006,3.158,0;3.6854,5.0582,0;-.8653,-.5013,0;5.0825,4.8392,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;4.0907,5.9724,0;2.6042,.5124,0;.8677,-.9977,0;3.8704,3.9556,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.9673,.0885,0;3.6452,-.4678,0;.547,1.897,0;1.1907,1.8955,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;3.0427,.7574,0;3.9145,1.7581,0;6.194,1.6149,0;2.1045,2.4318,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4477,2.3407,0;4.8627,1.5297,0;5.5607,1.6426,0;6.5791,4.4232,0;7.5572,4.2153,0;7.1722,4.8083,0;8.6529,3.6552,0;8.5483,2.6607,0;9.0978,3.1056,0;3.1882,5.0052,0;5.0295,5.3364,0;1.5058,4.251,0;

Duplicates ChEBI34509_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34509_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34509_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34509_t1.sdf

Formula	C₂₄H₃₃FO₆
MW	436.52
InChIKey	BOVHIJANKWMGEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.6412
PSA	93.06
MR	110.977
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.74006
PM7_Total_Energy_ev	-5631.49174
PM7_Electronic_Energy_ev	-54650.27844
PM7_Dipole_Debye	4.31796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.8
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	379.59
PM7_COSMO_Volue_cubic_ang	515
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	9.8
PM7_Energy_Gap_ev	9.749
PM7_Global_Hardness_ev	4.8745
PM7_Global_Softness_ev	0.20514924607652066
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-1.218625
PM7_Electrophilicity_ev	2.4885167965945225
OPENEYE_Name	(2~{S})-2-[(1~{S},2~{S},4~{R},8~{R},9~{S},11~{S},12~{R},13~{S})-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-8-yl]-2-hydroxy-acetaldehyde
SMILES	C1=C2CCC3C4CC5C(C4(CC(C3(C2(CCC1=O)C)F)O)C)(OC(O5)(C)C)C(C=O)O
Canonical_SMILES	O=C[C@H]([C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)CC[C@]21C)F)(C)C)O
InChI	1/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h9,12,15-19,28-29H,5-8,10-11H2,1-4H3
InChI_3D	1S/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h9,12,15-19,28-29H,5-8,10-11H2,1-4H3/t15-,16-,17-,18+,19+,21-,22-,23-,24+/m0/s1
AuxInfo	1/0/N:22,23,20,21,5,7,6,8,1,9,10,24,2,3,11,12,14,4,13,19,15,17,18,16,31,30,25,29,26,27,28/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s7;s9s11;s9;s10;s2s8;s4s13;s10s12s16;s11s14s15;;s15;s17;s19;s19;s4;d3;s4;s13s19;s16s19;s14;d24;s18;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;s29;/rC:.8679,-.4977,0;1.7371,0,0;;4.2744,4.2502,0;2.6038,-.4989,0;0,1.0111,0;3.4748,.0023,0;.8679,1.5136,0;5.311,1.1991,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5085,0;5.899,2.0186,0;2.5967,2.5197,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;2.6012,1.5124,0;6.8602,3.3411,0;.8686,.5076,0;5.1552,1.9352,0;7.0682,4.3192,0;8.6006,3.158,0;3.6854,5.0582,0;-.8653,-.5013,0;5.0825,4.8392,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;4.0907,5.9724,0;2.6042,.5124,0;.8677,-.9977,0;3.8704,3.9556,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.9673,.0885,0;3.6452,-.4678,0;.547,1.897,0;1.1907,1.8955,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;3.0427,.7574,0;3.9145,1.7581,0;6.194,1.6149,0;2.1045,2.4318,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4477,2.3407,0;4.8627,1.5297,0;5.5607,1.6426,0;6.5791,4.4232,0;7.5572,4.2153,0;7.1722,4.8083,0;8.6529,3.6552,0;8.5483,2.6607,0;9.0978,3.1056,0;3.1882,5.0052,0;5.0295,5.3364,0;1.5058,4.251,0;
Duplicates	ChEBI34509_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34509_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34509_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34509_t1.sdf