CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5532 (2331)

Formula C₂₂H₂₆O₉

MW 434.44

InChIKey CENDVHAKXFHGQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 0.4425

PSA 124.19

MR 103.613

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.53601

PM7_Total_Energy_ev -5707.99192

PM7_Electronic_Energy_ev -51901.63732

PM7_Dipole_Debye 2.09296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.362

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 386.8

PM7_COSMO_Volue_cubic_ang 508.93

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 10.362

PM7_Energy_Gap_ev 9.824

PM7_Global_Hardness_ev 4.912

PM7_Global_Softness_ev 0.20358306188925082

PM7_Chemical_Potential_ev -5.45

PM7_Electronigativity_ev 5.45

PM7_Back_Donation_Energy_ev -1.228

PM7_Electrophilicity_ev 3.023462947882736

OPENEYE_Name [(1~{S},2~{S},6~{R},7~{R},9~{R},10~{S},11~{S},12~{R},14~{S})-11-hydroxy-14-methyl-5-methylene-4-oxo-spiro[3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradecane-9,2'-oxirane]-7-yl] (~{Z})-4-acetoxy-2-methyl-but-2-enoate

SMILES C1(=C)C(=O)OC2C1C(CC3(CO3)C4C2C5(C(C4O)O5)C)OC(=O)C(=CCOC(=O)C)C

Canonical_SMILES CC(=O)OC/C=C(C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H]([C@H]2O)O1)C)/C

InChI 1/C22H26O9/c1-9(5-6-27-11(3)23)19(25)29-12-7-22(8-28-22)14-15(21(4)18(31-21)16(14)24)17-13(12)10(2)20(26)30-17/h5,12-18,24H,2,6-8H2,1,3-4H3

InChI_3D 1S/C22H26O9/c1-9(5-6-27-11(3)23)19(25)29-12-7-22(8-28-22)14-15(21(4)18(31-21)16(14)24)17-13(12)10(2)20(26)30-17/h5,12-18,24H,2,6-8H2,1,3-4H3/b9-5-/t12-,13-,14+,15+,16+,17+,18-,21+,22+/m1/s1

AuxInfo 1/0/N:19,3,20,21,4,22,8,9,5,1,7,15,10,12,11,16,13,14,6,2,18,17,25,29,24,23,31,27,30,26,28/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;w4;s5;;;;s1;;s11;s10s11;;s8s10;s12s14;s8s9s12;s11s14;s5;s7;s18;s4;d2;d6;d7;s2s13;s9s17;s14s18;s16;s6s15;s7s22;s3;s3;s4;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s29;/rC:;-.309,-.9511,0;-.5878,.809,0;1.0594,3.794,0;1.2233,2.8076,0;.4508,2.1724,0;-1.5854,3.8617,0;2.5469,.9242,0;3.9071,.9446,0;1,0,0;2.2453,-1.3024,0;3.1037,-.7895,0;1.309,-.9511,0;3.4637,-2.367,0;1.5509,.8346,0;3.8568,-1.4475,0;3.2379,.2014,0;2.4678,-2.2774,0;2.1595,2.4562,0;-2.5217,4.2131,0;1.5214,-2.6006,0;.1232,4.1454,0;-1.2601,-1.2601,0;-.4854,2.5238,0;-1.4216,2.8752,0;.5,-1.5388,0;4.2161,-.0065,0;2.8881,-3.1847,0;4.7302,-1.9345,0;.6147,1.1859,0;-.813,4.4968,0;-1.085,.7568,0;-.3844,1.2658,0;1.4457,4.1116,0;2.3924,1.3997,0;2.9761,1.1807,0;3.5992,1.3386,0;4.3485,1.1793,0;1.4955,-.0671,0;2.2004,-.8044,0;3.5718,-.6138,0;.8335,-.7965,0;3.9004,-2.6105,0;1.618,1.33,0;4.1446,-1.0386,0;1.9838,1.9881,0;2.3352,2.9243,0;2.6276,2.2805,0;-2.6974,3.7449,0;-2.346,4.6812,0;-2.9898,4.3887,0;1.683,-3.0737,0;1.3598,-2.1274,0;1.0483,-2.7622,0;.2989,4.6135,0;-.0525,3.6773,0;5.1594,-1.678,0;

Duplicates ChEBI5532

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5532.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5532.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5532.sdf

Formula	C₂₂H₂₆O₉
MW	434.44
InChIKey	CENDVHAKXFHGQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	0.4425
PSA	124.19
MR	103.613
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.53601
PM7_Total_Energy_ev	-5707.99192
PM7_Electronic_Energy_ev	-51901.63732
PM7_Dipole_Debye	2.09296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.362
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	386.8
PM7_COSMO_Volue_cubic_ang	508.93
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	10.362
PM7_Energy_Gap_ev	9.824
PM7_Global_Hardness_ev	4.912
PM7_Global_Softness_ev	0.20358306188925082
PM7_Chemical_Potential_ev	-5.45
PM7_Electronigativity_ev	5.45
PM7_Back_Donation_Energy_ev	-1.228
PM7_Electrophilicity_ev	3.023462947882736
OPENEYE_Name	[(1~{S},2~{S},6~{R},7~{R},9~{R},10~{S},11~{S},12~{R},14~{S})-11-hydroxy-14-methyl-5-methylene-4-oxo-spiro[3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradecane-9,2'-oxirane]-7-yl] (~{Z})-4-acetoxy-2-methyl-but-2-enoate
SMILES	C1(=C)C(=O)OC2C1C(CC3(CO3)C4C2C5(C(C4O)O5)C)OC(=O)C(=CCOC(=O)C)C
Canonical_SMILES	CC(=O)OC/C=C(C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H]([C@H]2O)O1)C)/C
InChI	1/C22H26O9/c1-9(5-6-27-11(3)23)19(25)29-12-7-22(8-28-22)14-15(21(4)18(31-21)16(14)24)17-13(12)10(2)20(26)30-17/h5,12-18,24H,2,6-8H2,1,3-4H3
InChI_3D	1S/C22H26O9/c1-9(5-6-27-11(3)23)19(25)29-12-7-22(8-28-22)14-15(21(4)18(31-21)16(14)24)17-13(12)10(2)20(26)30-17/h5,12-18,24H,2,6-8H2,1,3-4H3/b9-5-/t12-,13-,14+,15+,16+,17+,18-,21+,22+/m1/s1
AuxInfo	1/0/N:19,3,20,21,4,22,8,9,5,1,7,15,10,12,11,16,13,14,6,2,18,17,25,29,24,23,31,27,30,26,28/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;w4;s5;;;;s1;;s11;s10s11;;s8s10;s12s14;s8s9s12;s11s14;s5;s7;s18;s4;d2;d6;d7;s2s13;s9s17;s14s18;s16;s6s15;s7s22;s3;s3;s4;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s29;/rC:;-.309,-.9511,0;-.5878,.809,0;1.0594,3.794,0;1.2233,2.8076,0;.4508,2.1724,0;-1.5854,3.8617,0;2.5469,.9242,0;3.9071,.9446,0;1,0,0;2.2453,-1.3024,0;3.1037,-.7895,0;1.309,-.9511,0;3.4637,-2.367,0;1.5509,.8346,0;3.8568,-1.4475,0;3.2379,.2014,0;2.4678,-2.2774,0;2.1595,2.4562,0;-2.5217,4.2131,0;1.5214,-2.6006,0;.1232,4.1454,0;-1.2601,-1.2601,0;-.4854,2.5238,0;-1.4216,2.8752,0;.5,-1.5388,0;4.2161,-.0065,0;2.8881,-3.1847,0;4.7302,-1.9345,0;.6147,1.1859,0;-.813,4.4968,0;-1.085,.7568,0;-.3844,1.2658,0;1.4457,4.1116,0;2.3924,1.3997,0;2.9761,1.1807,0;3.5992,1.3386,0;4.3485,1.1793,0;1.4955,-.0671,0;2.2004,-.8044,0;3.5718,-.6138,0;.8335,-.7965,0;3.9004,-2.6105,0;1.618,1.33,0;4.1446,-1.0386,0;1.9838,1.9881,0;2.3352,2.9243,0;2.6276,2.2805,0;-2.6974,3.7449,0;-2.346,4.6812,0;-2.9898,4.3887,0;1.683,-3.0737,0;1.3598,-2.1274,0;1.0483,-2.7622,0;.2989,4.6135,0;-.0525,3.6773,0;5.1594,-1.678,0;
Duplicates	ChEBI5532
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5532.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5532.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5532.sdf