CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9669 (4439)

Formula C₂₅H₃₁FO₈

MW 478.51

InChIKey XGMPVBXKDAHORN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.7621

PSA 127.2

MR 117.786

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.6892

PM7_Total_Energy_ev -6317.50304

PM7_Electronic_Energy_ev -59368.15343

PM7_Dipole_Debye 5.62681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.845

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 434.61

PM7_COSMO_Volue_cubic_ang 557.43

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 9.845

PM7_Energy_Gap_ev 9.32

PM7_Global_Hardness_ev 4.66

PM7_Global_Softness_ev 0.2145922746781116

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -1.165

PM7_Electrophilicity_ev 2.884573497854077

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

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)C)O)OC(=O)C)C)O)F)C

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

InChI 1/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3

InChI_3D 1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1

AuxInfo 1/0/N:22,21,23,24,9,10,1,3,2,11,12,25,8,7,4,5,13,14,16,6,15,17,19,20,18,34,29,28,26,30,27,31,33,32/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s9;;;s10;s11s13;s11;s12;s3s4;s6s15;s12s14s18;s13s16s17;s7;s8;s17;s19;s6;d5;d6;d7;d8;s16;s18;s7s15;s8s25;s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s31;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;5.8629,3.7927,0;8.1547,1.2667,0;4.198,5.8489,0;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;9.139,1.0902,0;3.8578,6.7893,0;.8686,.5076,0;5.2163,2.0206,0;5.5227,4.7331,0;-.8653,-.5013,0;6.8474,3.6172,0;7.5097,.5025,0;3.5538,5.0841,0;1.9981,4.1641,0;4.0908,4.366,0;7.8153,2.2074,0;5.1825,5.6734,0;2.6042,.5123,0;-.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;9.2272,1.5824,0;9.0507,.5981,0;9.6311,1.002,0;4.3279,6.9594,0;3.3876,6.6191,0;3.6876,7.2594,0;.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;5.9929,4.9032,0;5.0525,4.5629,0;1.5057,4.2509,0;4.2608,4.8362,0;

Duplicates ChEBI9669

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9669.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9669.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9669.sdf

Formula	C₂₅H₃₁FO₈
MW	478.51
InChIKey	XGMPVBXKDAHORN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.7621
PSA	127.2
MR	117.786
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.6892
PM7_Total_Energy_ev	-6317.50304
PM7_Electronic_Energy_ev	-59368.15343
PM7_Dipole_Debye	5.62681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.845
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	434.61
PM7_COSMO_Volue_cubic_ang	557.43
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	9.845
PM7_Energy_Gap_ev	9.32
PM7_Global_Hardness_ev	4.66
PM7_Global_Softness_ev	0.2145922746781116
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-1.165
PM7_Electrophilicity_ev	2.884573497854077
OPENEYE_Name	[2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{S})-16-acetoxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)C)O)OC(=O)C)C)O)F)C
Canonical_SMILES	CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@]1(O)C(=O)COC(=O)C)(C)C[C@@H]([C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)O
InChI	1/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3
InChI_3D	1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1
AuxInfo	1/0/N:22,21,23,24,9,10,1,3,2,11,12,25,8,7,4,5,13,14,16,6,15,17,19,20,18,34,29,28,26,30,27,31,33,32/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s9;;;s10;s11s13;s11;s12;s3s4;s6s15;s12s14s18;s13s16s17;s7;s8;s17;s19;s6;d5;d6;d7;d8;s16;s18;s7s15;s8s25;s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s31;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;5.8629,3.7927,0;8.1547,1.2667,0;4.198,5.8489,0;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;9.139,1.0902,0;3.8578,6.7893,0;.8686,.5076,0;5.2163,2.0206,0;5.5227,4.7331,0;-.8653,-.5013,0;6.8474,3.6172,0;7.5097,.5025,0;3.5538,5.0841,0;1.9981,4.1641,0;4.0908,4.366,0;7.8153,2.2074,0;5.1825,5.6734,0;2.6042,.5123,0;-.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;9.2272,1.5824,0;9.0507,.5981,0;9.6311,1.002,0;4.3279,6.9594,0;3.3876,6.6191,0;3.6876,7.2594,0;.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;5.9929,4.9032,0;5.0525,4.5629,0;1.5057,4.2509,0;4.2608,4.8362,0;
Duplicates	ChEBI9669
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9669.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9669.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9669.sdf