CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182338 (97502)

Formula C₂₂H₃₀O₆

MW 390.48

InChIKey LGKDMGOZBYXQGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

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 1.37

logP 1.8166

PSA 100.9

MR 102.167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.31338

PM7_Total_Energy_ev -4878.69867

PM7_Electronic_Energy_ev -45085.10974

PM7_Dipole_Debye 2.80368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.073

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 367.23

PM7_COSMO_Volue_cubic_ang 476.2

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 10.073

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -5.757

PM7_Electronigativity_ev 5.757

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 3.839556186283596

OPENEYE_Name [(1~{S},2~{R},5~{S},6~{S},9~{S},10~{R},11~{R},13~{S})-6,11-dihydroxy-1,5,9,12,12-pentamethyl-4,8-dioxo-2-tetracyclo[7.6.0.0^{3,7}.0^{10,13}]pentadec-3(7)-enyl] acetate

SMILES C12=C(C(=O)C3(C4C(CCC3(C1OC(=O)C)C)C(C4O)(C)C)C)C(C(C2=O)C)O

Canonical_SMILES CC(=O)O[C@H]1C2=C([C@H]([C@@H](C2=O)C)O)C(=O)[C@@]2([C@]1(C)CC[C@H]1[C@H]2[C@H](C1(C)C)O)C

InChI 1/C22H30O6/c1-9-15(24)12-13(16(9)25)19(28-10(2)23)21(5)8-7-11-14(18(27)20(11,3)4)22(21,6)17(12)26/h9,11,14-15,18-19,24,27H,7-8H2,1-6H3

InChI_3D 1S/C22H30O6/c1-9-15(24)12-13(16(9)25)19(28-10(2)23)21(5)8-7-11-14(18(27)20(11,3)4)22(21,6)17(12)26/h9,11,14-15,18-19,24,27H,7-8H2,1-6H3/t9-,11-,14-,15-,18+,19-,21+,22+/m0/s1

AuxInfo 1/0/N:18,17,21,22,20,19,6,7,10,5,11,2,1,12,8,3,4,13,9,16,15,14,25,26,23,24,27,28/E:(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s2;s1;s3s8;s6;s11;s12;s4s12;s7s9s14;s11s13;s5;s10;s14;s15;s16;s16;d3;d4;d5;s8;s13;s5s9;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:;-.5,-.866,0;-.6691,.7431,0;0,-1.7321,0;1.5924,1.6276,0;3,-1.7321,0;2.5,-.866,0;-1.4781,-.6581,0;1,0,0;-1.5827,.3364,0;2.5,-2.5981,0;1.5,-2.5981,0;1.5,-3.5981,0;1,-1.7321,0;1.5,-.866,0;2.5,-3.5981,0;1.4187,2.6124,0;-2.1235,2.0008,0;.125,-3.2476,0;.5,-.866,0;3.5,-3.5981,0;2.5,-5.3481,0;-.4612,1.7213,0;-.5,-2.5981,0;2.5321,1.2856,0;-1.5827,-1.6526,0;1.5,-4.5981,0;.8264,.9848,0;3.383,-1.4107,0;3.383,-2.0534,0;2.4132,-.3736,0;2.9698,-.695,0;-1.9781,-.6581,0;1.4698,.171,0;-2.0718,.2325,0;2.25,-2.1651,0;1.8536,-2.9516,0;1,-3.5981,0;.9263,2.5256,0;1.9112,2.6992,0;1.3319,3.1048,0;-1.6479,2.1553,0;-2.599,1.8462,0;-2.278,2.4763,0;.558,-3.4976,0;-.308,-2.9976,0;-.125,-3.6806,0;.5,-.366,0;.5,-1.366,0;0,-.866,0;3.5,-3.0981,0;3.5,-4.0981,0;4,-3.5981,0;3,-5.3481,0;2,-5.3481,0;2.5,-5.8481,0;-2.0394,-1.856,0;1.067,-4.8481,0;

Duplicates ChEBI182338

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182338.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182338.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182338.sdf

Formula	C₂₂H₃₀O₆
MW	390.48
InChIKey	LGKDMGOZBYXQGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
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	1.37
logP	1.8166
PSA	100.9
MR	102.167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.31338
PM7_Total_Energy_ev	-4878.69867
PM7_Electronic_Energy_ev	-45085.10974
PM7_Dipole_Debye	2.80368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.073
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	367.23
PM7_COSMO_Volue_cubic_ang	476.2
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	10.073
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-5.757
PM7_Electronigativity_ev	5.757
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	3.839556186283596
OPENEYE_Name	[(1~{S},2~{R},5~{S},6~{S},9~{S},10~{R},11~{R},13~{S})-6,11-dihydroxy-1,5,9,12,12-pentamethyl-4,8-dioxo-2-tetracyclo[7.6.0.0^{3,7}.0^{10,13}]pentadec-3(7)-enyl] acetate
SMILES	C12=C(C(=O)C3(C4C(CCC3(C1OC(=O)C)C)C(C4O)(C)C)C)C(C(C2=O)C)O
Canonical_SMILES	CC(=O)O[C@H]1C2=C([C@H]([C@@H](C2=O)C)O)C(=O)[C@@]2([C@]1(C)CC[C@H]1[C@H]2[C@H](C1(C)C)O)C
InChI	1/C22H30O6/c1-9-15(24)12-13(16(9)25)19(28-10(2)23)21(5)8-7-11-14(18(27)20(11,3)4)22(21,6)17(12)26/h9,11,14-15,18-19,24,27H,7-8H2,1-6H3
InChI_3D	1S/C22H30O6/c1-9-15(24)12-13(16(9)25)19(28-10(2)23)21(5)8-7-11-14(18(27)20(11,3)4)22(21,6)17(12)26/h9,11,14-15,18-19,24,27H,7-8H2,1-6H3/t9-,11-,14-,15-,18+,19-,21+,22+/m0/s1
AuxInfo	1/0/N:18,17,21,22,20,19,6,7,10,5,11,2,1,12,8,3,4,13,9,16,15,14,25,26,23,24,27,28/E:(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s2;s1;s3s8;s6;s11;s12;s4s12;s7s9s14;s11s13;s5;s10;s14;s15;s16;s16;d3;d4;d5;s8;s13;s5s9;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:;-.5,-.866,0;-.6691,.7431,0;0,-1.7321,0;1.5924,1.6276,0;3,-1.7321,0;2.5,-.866,0;-1.4781,-.6581,0;1,0,0;-1.5827,.3364,0;2.5,-2.5981,0;1.5,-2.5981,0;1.5,-3.5981,0;1,-1.7321,0;1.5,-.866,0;2.5,-3.5981,0;1.4187,2.6124,0;-2.1235,2.0008,0;.125,-3.2476,0;.5,-.866,0;3.5,-3.5981,0;2.5,-5.3481,0;-.4612,1.7213,0;-.5,-2.5981,0;2.5321,1.2856,0;-1.5827,-1.6526,0;1.5,-4.5981,0;.8264,.9848,0;3.383,-1.4107,0;3.383,-2.0534,0;2.4132,-.3736,0;2.9698,-.695,0;-1.9781,-.6581,0;1.4698,.171,0;-2.0718,.2325,0;2.25,-2.1651,0;1.8536,-2.9516,0;1,-3.5981,0;.9263,2.5256,0;1.9112,2.6992,0;1.3319,3.1048,0;-1.6479,2.1553,0;-2.599,1.8462,0;-2.278,2.4763,0;.558,-3.4976,0;-.308,-2.9976,0;-.125,-3.6806,0;.5,-.366,0;.5,-1.366,0;0,-.866,0;3.5,-3.0981,0;3.5,-4.0981,0;4,-3.5981,0;3,-5.3481,0;2,-5.3481,0;2.5,-5.8481,0;-2.0394,-1.856,0;1.067,-4.8481,0;
Duplicates	ChEBI182338
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182338.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182338.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182338.sdf