CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47889_t1 (13854)

Formula C₂₂H₂₇O₇

MW 403.45

InChIKey HWDBKIRIULHRJN-USLNRFBXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 0.8667

PSA 132.13

MR 103.639

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.27228

PM7_Total_Energy_ev -5136.06478

PM7_Electronic_Energy_ev -46155.10062

PM7_Dipole_Debye 14.91041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.514

PM7_LUMO_Energy_ev 1.354

PM7_COSMO_Area_square_ang 359.5

PM7_COSMO_Volue_cubic_ang 467.69

PM7_Electron_Affinity_ev -1.354

PM7_Ionization_Energy_ev 5.514

PM7_Energy_Gap_ev 6.868

PM7_Global_Hardness_ev 3.434

PM7_Global_Softness_ev 0.29120559114735

PM7_Chemical_Potential_ev -2.08

PM7_Electronigativity_ev 2.08

PM7_Back_Donation_Energy_ev -0.8585

PM7_Electrophilicity_ev 0.6299359347699476

OPENEYE_Name (8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{R})-11,17-dihydroxy-17-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthrene-16-carboxylate

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC(C4(C(C=O)O)O)C(=O)[O-])C)O)C

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

InChI 1/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,10,13-18,25-26,29H,3-4,8-9H2,1-2H3,(H,27,28)/p-1/fC22H27O7/q-1

InChI_3D 1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,10,13-18,25-26,29H,3-4,8-9H2,1-2H3,(H,27,28)/t13-,14-,15-,16-,17+,18+,20-,21-,22-/m0/s1

AuxInfo 1/1/N:20,21,8,9,1,3,2,10,11,22,4,5,13,14,12,16,6,15,7,17,19,18,29,23,27,24,25,26,28/E:(27,28)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s7s10;s9;s10s13;s13;s11s15;s3s4s15;s6s12;s11s14s18;s17;s19;s6;d5;s6;d7;s7;s16;s18;d22;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s24;s27;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;7.8153,2.2074,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;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;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;8.1547,1.2667,0;8.4603,2.9716,0;1.9981,4.1641,0;6.3461,4.3663,0;3.7863,6.071,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;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;6.2659,2.9853,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9542,5.0427,0;4.7675,5.5027,0;1.5057,4.2509,0;6.8384,4.2786,0;

Duplicates ChEBI47889_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47889_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47889_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47889_t1.sdf

Formula	C₂₂H₂₇O₇
MW	403.45
InChIKey	HWDBKIRIULHRJN-USLNRFBXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	0.8667
PSA	132.13
MR	103.639
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.27228
PM7_Total_Energy_ev	-5136.06478
PM7_Electronic_Energy_ev	-46155.10062
PM7_Dipole_Debye	14.91041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.514
PM7_LUMO_Energy_ev	1.354
PM7_COSMO_Area_square_ang	359.5
PM7_COSMO_Volue_cubic_ang	467.69
PM7_Electron_Affinity_ev	-1.354
PM7_Ionization_Energy_ev	5.514
PM7_Energy_Gap_ev	6.868
PM7_Global_Hardness_ev	3.434
PM7_Global_Softness_ev	0.29120559114735
PM7_Chemical_Potential_ev	-2.08
PM7_Electronigativity_ev	2.08
PM7_Back_Donation_Energy_ev	-0.8585
PM7_Electrophilicity_ev	0.6299359347699476
OPENEYE_Name	(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{R})-11,17-dihydroxy-17-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthrene-16-carboxylate
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC(C4(C(C=O)O)O)C(=O)[O-])C)O)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)[C@@H](C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C(=O)O)O
InChI	1/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,10,13-18,25-26,29H,3-4,8-9H2,1-2H3,(H,27,28)/p-1/fC22H27O7/q-1
InChI_3D	1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,10,13-18,25-26,29H,3-4,8-9H2,1-2H3,(H,27,28)/t13-,14-,15-,16-,17+,18+,20-,21-,22-/m0/s1
AuxInfo	1/1/N:20,21,8,9,1,3,2,10,11,22,4,5,13,14,12,16,6,15,7,17,19,18,29,23,27,24,25,26,28/E:(27,28)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s7s10;s9;s10s13;s13;s11s15;s3s4s15;s6s12;s11s14s18;s17;s19;s6;d5;s6;d7;s7;s16;s18;d22;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s24;s27;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;7.8153,2.2074,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;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;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;8.1547,1.2667,0;8.4603,2.9716,0;1.9981,4.1641,0;6.3461,4.3663,0;3.7863,6.071,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;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;6.2659,2.9853,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9542,5.0427,0;4.7675,5.5027,0;1.5057,4.2509,0;6.8384,4.2786,0;
Duplicates	ChEBI47889_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47889_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47889_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47889_t1.sdf