CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47889_t0 (13853)

Formula C₂₂H₂₈O₇

MW 404.46

InChIKey KDXQRWCHLWOYTA-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 0.8683

PSA 132.13

MR 103.639

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.92726

PM7_Total_Energy_ev -5147.6838

PM7_Electronic_Energy_ev -46326.91405

PM7_Dipole_Debye 3.97599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.906

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 367.25

PM7_COSMO_Volue_cubic_ang 473.45

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.906

PM7_Energy_Gap_ev 9.336

PM7_Global_Hardness_ev 4.668

PM7_Global_Softness_ev 0.21422450728363324

PM7_Chemical_Potential_ev -5.238

PM7_Electronigativity_ev 5.238

PM7_Back_Donation_Energy_ev -1.167

PM7_Electrophilicity_ev 2.9388007712082262

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

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC(C4(C(=O)CO)O)C(=O)O)C)O)C

Canonical_SMILES OCC(=O)[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

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/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/f/h27H

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/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15-,16-,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:20,21,8,9,1,3,2,10,11,22,4,5,13,14,12,16,6,15,7,17,19,18,29,23,27,24,26,25,28/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s7s10;s9;s10s13;s13;s11s15;s3s4s15;s6s12;s11s14s18;s17;s19;s6;d5;d6;d7;s7;s16;s18;s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;/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;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;8.4603,2.9716,0;8.1547,1.2667,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;-.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;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;4.901,5.1365,0;3.9606,5.4764,0;8.6468,1.1785,0;1.5057,4.2509,0;6.8384,4.2786,0;5.2629,6.3348,0;

Duplicates ChEBI47889_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47889_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47889_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47889_t0.sdf

Formula	C₂₂H₂₈O₇
MW	404.46
InChIKey	KDXQRWCHLWOYTA-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	0.8683
PSA	132.13
MR	103.639
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.92726
PM7_Total_Energy_ev	-5147.6838
PM7_Electronic_Energy_ev	-46326.91405
PM7_Dipole_Debye	3.97599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.906
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	367.25
PM7_COSMO_Volue_cubic_ang	473.45
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.906
PM7_Energy_Gap_ev	9.336
PM7_Global_Hardness_ev	4.668
PM7_Global_Softness_ev	0.21422450728363324
PM7_Chemical_Potential_ev	-5.238
PM7_Electronigativity_ev	5.238
PM7_Back_Donation_Energy_ev	-1.167
PM7_Electrophilicity_ev	2.9388007712082262
OPENEYE_Name	(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{R})-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthrene-16-carboxylic acid
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC(C4(C(=O)CO)O)C(=O)O)C)O)C
Canonical_SMILES	OCC(=O)[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
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/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/f/h27H
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/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15-,16-,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:20,21,8,9,1,3,2,10,11,22,4,5,13,14,12,16,6,15,7,17,19,18,29,23,27,24,26,25,28/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s7s10;s9;s10s13;s13;s11s15;s3s4s15;s6s12;s11s14s18;s17;s19;s6;d5;d6;d7;s7;s16;s18;s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;/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;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;8.4603,2.9716,0;8.1547,1.2667,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;-.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;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;4.901,5.1365,0;3.9606,5.4764,0;8.6468,1.1785,0;1.5057,4.2509,0;6.8384,4.2786,0;5.2629,6.3348,0;
Duplicates	ChEBI47889_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47889_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47889_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47889_t0.sdf