CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6682 (2976)

Formula C₁₉H₁₈O₁₁

MW 422.34

InChIKey AEDDIBAIWPIIBD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.87

logP -0.7165

PSA 201.28

MR 100.701

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.76904

PM7_Total_Energy_ev -5824.73709

PM7_Electronic_Energy_ev -45649.66622

PM7_Dipole_Debye 7.26502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 370.05

PM7_COSMO_Volue_cubic_ang 433.43

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -5.4505

PM7_Electronigativity_ev 5.4505

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 3.7046951303155007

OPENEYE_Name 1,3,6,7-tetrahydroxy-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one

SMILES c1c2c(cc(c1O)O)oc3cc(c(c(c3c2=O)O)C4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O

InChI 1/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2

InChI_3D 1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1

AuxInfo 1/0/N:1,2,3,19,4,9,11,10,7,8,18,6,5,13,17,12,16,15,14,30,23,25,24,20,29,26,28,27,21,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s4;d3s5;s1;s3d6;s2d9;d5s6;s4s5;s6;s14;s15;s16;s17;s18;d13;s7s8;s14s18;s9;s10;s11;s12;s15;s16;s17;s19;s1;s2;s3;s14;s15;s16;s17;s18;s19;s19;s23;s24;s25;s26;s27;s28;s29;s30;/rC:4.3415,.5094,0;4.3422,-1.5068,0;.8679,-1.5033,0;3.4735,.0022,0;1.7358,0,0;;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;2.6012,.5067,0;-1.5181,.8705,0;-1.8573,-.0757,0;-2.8418,-.2513,0;-3.4905,.5097,0;-3.1514,1.456,0;-3.1668,3.2059,0;2.5985,1.5067,0;2.6038,-1.5046,0;-2.1634,1.6412,0;6.0818,.5022,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.5079,0;-1.8521,-1.8257,0;-4.3521,-1.1352,0;-5.0112,1.3758,0;-3.1757,4.2058,0;4.3406,1.0094,0;4.3417,-2.0068,0;.8677,-2.0033,0;-1.1971,1.2539,0;-1.3645,-.1606,0;-2.6689,-.7205,0;-3.8093,.1245,0;-3.6444,1.5394,0;-2.6668,3.2103,0;-3.6668,3.2015,0;6.0821,1.0022,0;-.8645,-2.007,0;6.5146,-1.2566,0;.4349,1.7579,0;-2.2843,-2.077,0;-4.3492,-1.6352,0;-5.4427,1.1232,0;-2.7449,4.4597,0;

Duplicates ChEBI6682

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6682.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6682.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6682.sdf

Formula	C₁₉H₁₈O₁₁
MW	422.34
InChIKey	AEDDIBAIWPIIBD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.87
logP	-0.7165
PSA	201.28
MR	100.701
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.76904
PM7_Total_Energy_ev	-5824.73709
PM7_Electronic_Energy_ev	-45649.66622
PM7_Dipole_Debye	7.26502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	370.05
PM7_COSMO_Volue_cubic_ang	433.43
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-5.4505
PM7_Electronigativity_ev	5.4505
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	3.7046951303155007
OPENEYE_Name	1,3,6,7-tetrahydroxy-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one
SMILES	c1c2c(cc(c1O)O)oc3cc(c(c(c3c2=O)O)C4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O
InChI	1/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2
InChI_3D	1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1
AuxInfo	1/0/N:1,2,3,19,4,9,11,10,7,8,18,6,5,13,17,12,16,15,14,30,23,25,24,20,29,26,28,27,21,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s4;d3s5;s1;s3d6;s2d9;d5s6;s4s5;s6;s14;s15;s16;s17;s18;d13;s7s8;s14s18;s9;s10;s11;s12;s15;s16;s17;s19;s1;s2;s3;s14;s15;s16;s17;s18;s19;s19;s23;s24;s25;s26;s27;s28;s29;s30;/rC:4.3415,.5094,0;4.3422,-1.5068,0;.8679,-1.5033,0;3.4735,.0022,0;1.7358,0,0;;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;2.6012,.5067,0;-1.5181,.8705,0;-1.8573,-.0757,0;-2.8418,-.2513,0;-3.4905,.5097,0;-3.1514,1.456,0;-3.1668,3.2059,0;2.5985,1.5067,0;2.6038,-1.5046,0;-2.1634,1.6412,0;6.0818,.5022,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.5079,0;-1.8521,-1.8257,0;-4.3521,-1.1352,0;-5.0112,1.3758,0;-3.1757,4.2058,0;4.3406,1.0094,0;4.3417,-2.0068,0;.8677,-2.0033,0;-1.1971,1.2539,0;-1.3645,-.1606,0;-2.6689,-.7205,0;-3.8093,.1245,0;-3.6444,1.5394,0;-2.6668,3.2103,0;-3.6668,3.2015,0;6.0821,1.0022,0;-.8645,-2.007,0;6.5146,-1.2566,0;.4349,1.7579,0;-2.2843,-2.077,0;-4.3492,-1.6352,0;-5.4427,1.1232,0;-2.7449,4.4597,0;
Duplicates	ChEBI6682
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6682.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6682.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6682.sdf