CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5533_s0_t0 (2332)

Formula C₂₂H₂₀O₁₀

MW 444.39

InChIKey QBQXQYSJPWXZJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.51

logP 0.2882

PSA 159.82

MR 103.497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.25027

PM7_Total_Energy_ev -5923.93927

PM7_Electronic_Energy_ev -50805.58097

PM7_Dipole_Debye 2.72611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -2.522

PM7_COSMO_Area_square_ang 379.36

PM7_COSMO_Volue_cubic_ang 454.9

PM7_Electron_Affinity_ev 2.522

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 6.829

PM7_Global_Hardness_ev 3.4145

PM7_Global_Softness_ev 0.2928686484111876

PM7_Chemical_Potential_ev -5.9365

PM7_Electronigativity_ev 5.9365

PM7_Back_Donation_Energy_ev -0.853625

PM7_Electrophilicity_ev 5.160643176160492

OPENEYE_Name (1~{S},7~{R},11~{S},13~{R},19~{R},20~{R},23~{R})-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.0^{2,18}.0^{4,16}.0^{6,14}.0^{7,11}]tricosa-2,4(16),6(14),17-tetraene-5,9,15-trione

SMILES c12c(c(c3c(c1O)C4CC(C3(C(O4)C)O)O)O)C(=O)C5=C(C2=O)C6C(CC(=O)O6)OC5C

Canonical_SMILES O=C1C[C@H]2[C@H](O1)C1=C([C@H](O2)C)C(=O)c2c(C1=O)c(O)c1c(c2O)[C@@]2(O)[C@@H](C[C@@H]1O[C@@H]2C)O

InChI 1/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3

InChI_3D 1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,21+,22+/m1/s1

AuxInfo 1/0/N:21,22,13,12,16,19,14,17,18,11,10,3,1,2,9,4,8,5,7,6,15,20,31,25,24,29,23,30,32,28,27,26/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s1;s2;s7;s8d9;;s11;;s3s13;s9;s10;s12s15;s13;;s4s18s19;s16;s19;d7;d8;d11;s11s15;s14s19;s16s17;s5;s6;s18;s20;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s29;s30;s31;s32;/rC:;-.5,.866,0;-1.5,-.866,0;-2,0,0;-.5,-.866,0;-1.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;4.0827,.5296,0;3.9781,1.5241,0;-3,-1.732,0;-2,-1.7321,0;2.5,.866,0;1.5,2.5981,0;3,1.732,0;-3.5,-.866,0;-3.5,.866,0;-3,0,0;1.6736,3.5829,0;-4.266,1.5088,0;1.5,-.866,0;-.5,2.5981,0;4.9487,.0296,0;3.1691,.1229,0;-3,1.7321,0;2.5,2.5981,0;0,-1.7321,0;-2,1.7321,0;-4.8406,-1.9909,0;-2.5,.866,0;4.0304,2.0214,0;4.4781,1.5241,0;-2.9132,-2.2245,0;-3.4698,-1.9031,0;-2.25,-2.1651,0;2.2966,.4093,0;1.0302,2.7691,0;3.2939,2.1366,0;-3.883,-.5446,0;-3.883,.5446,0;1.1812,3.6697,0;1.7605,4.0753,0;2.1661,3.4961,0;-3.9447,1.8918,0;-4.5874,1.1258,0;-4.6491,1.8302,0;.5,-1.7321,0;-1.75,2.1651,0;-5.3104,-1.8199,0;-2.75,1.299,0;

Duplicates ChEBI5533_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5533_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5533_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5533_s0_t0.sdf

Formula	C₂₂H₂₀O₁₀
MW	444.39
InChIKey	QBQXQYSJPWXZJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.51
logP	0.2882
PSA	159.82
MR	103.497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.25027
PM7_Total_Energy_ev	-5923.93927
PM7_Electronic_Energy_ev	-50805.58097
PM7_Dipole_Debye	2.72611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-2.522
PM7_COSMO_Area_square_ang	379.36
PM7_COSMO_Volue_cubic_ang	454.9
PM7_Electron_Affinity_ev	2.522
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	6.829
PM7_Global_Hardness_ev	3.4145
PM7_Global_Softness_ev	0.2928686484111876
PM7_Chemical_Potential_ev	-5.9365
PM7_Electronigativity_ev	5.9365
PM7_Back_Donation_Energy_ev	-0.853625
PM7_Electrophilicity_ev	5.160643176160492
OPENEYE_Name	(1~{S},7~{R},11~{S},13~{R},19~{R},20~{R},23~{R})-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.0^{2,18}.0^{4,16}.0^{6,14}.0^{7,11}]tricosa-2,4(16),6(14),17-tetraene-5,9,15-trione
SMILES	c12c(c(c3c(c1O)C4CC(C3(C(O4)C)O)O)O)C(=O)C5=C(C2=O)C6C(CC(=O)O6)OC5C
Canonical_SMILES	O=C1C[C@H]2[C@H](O1)C1=C([C@H](O2)C)C(=O)c2c(C1=O)c(O)c1c(c2O)[C@@]2(O)[C@@H](C[C@@H]1O[C@@H]2C)O
InChI	1/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3
InChI_3D	1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,21+,22+/m1/s1
AuxInfo	1/0/N:21,22,13,12,16,19,14,17,18,11,10,3,1,2,9,4,8,5,7,6,15,20,31,25,24,29,23,30,32,28,27,26/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s1;s2;s7;s8d9;;s11;;s3s13;s9;s10;s12s15;s13;;s4s18s19;s16;s19;d7;d8;d11;s11s15;s14s19;s16s17;s5;s6;s18;s20;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s29;s30;s31;s32;/rC:;-.5,.866,0;-1.5,-.866,0;-2,0,0;-.5,-.866,0;-1.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;4.0827,.5296,0;3.9781,1.5241,0;-3,-1.732,0;-2,-1.7321,0;2.5,.866,0;1.5,2.5981,0;3,1.732,0;-3.5,-.866,0;-3.5,.866,0;-3,0,0;1.6736,3.5829,0;-4.266,1.5088,0;1.5,-.866,0;-.5,2.5981,0;4.9487,.0296,0;3.1691,.1229,0;-3,1.7321,0;2.5,2.5981,0;0,-1.7321,0;-2,1.7321,0;-4.8406,-1.9909,0;-2.5,.866,0;4.0304,2.0214,0;4.4781,1.5241,0;-2.9132,-2.2245,0;-3.4698,-1.9031,0;-2.25,-2.1651,0;2.2966,.4093,0;1.0302,2.7691,0;3.2939,2.1366,0;-3.883,-.5446,0;-3.883,.5446,0;1.1812,3.6697,0;1.7605,4.0753,0;2.1661,3.4961,0;-3.9447,1.8918,0;-4.5874,1.1258,0;-4.6491,1.8302,0;.5,-1.7321,0;-1.75,2.1651,0;-5.3104,-1.8199,0;-2.75,1.299,0;
Duplicates	ChEBI5533_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5533_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5533_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5533_s0_t0.sdf