CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192466 (106064)

Formula C₂₇H₁₈O₉

MW 486.43

InChIKey HPYVBXILLKDBSO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 4.3808

PSA 157.66

MR 131.907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.17927

PM7_Total_Energy_ev -6215.68156

PM7_Electronic_Energy_ev -56075.64049

PM7_Dipole_Debye 4.29391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 426.24

PM7_COSMO_Volue_cubic_ang 528.85

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 3.4742073491699283

OPENEYE_Name 4-(3-benzoyl-2,4-dihydroxy-6-methoxy-phenyl)-1,2,5-trihydroxy-xanthen-9-one

SMILES c1ccc(cc1)C(=O)c2c(cc(c(c2O)c3cc(c(c4c3oc5c(c4=O)cccc5O)O)O)OC)O

Canonical_SMILES COc1cc(O)c(c(c1c1cc(O)c(c2c1oc1c(O)cccc1c2=O)O)O)C(=O)c1ccccc1

InChI 1/C27H18O9/c1-35-18-11-16(29)20(22(31)12-6-3-2-4-7-12)25(34)19(18)14-10-17(30)24(33)21-23(32)13-8-5-9-15(28)26(13)36-27(14)21/h2-11,28-30,33-34H,1H3

InChI_3D 1S/C27H18O9/c1-35-18-11-16(29)20(22(31)12-6-3-2-4-7-12)25(34)19(18)14-10-17(30)24(33)21-23(32)13-8-5-9-15(28)26(13)36-27(14)21/h2-11,28-30,33-34H,1H3

AuxInfo 1/0/N:27,1,2,3,4,6,7,5,8,9,10,15,13,11,19,22,20,21,12,16,14,26,25,24,23,18,17,31,33,32,29,28,35,34,36,30/E:(3,4)(6,7)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;d9;s11;s5;;d6s7;;s11d14;d13;d8s18;s9;d10s12;s10d16;d12s16;s14d20;s13s14;s15s16;;d25;d26;s17s18;s19;s20;s22;s23;s24;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s27;s31;s32;s33;s34;s35;/rC:2.6313,-8.2756,0;3.4963,-7.7739,0;1.7614,-7.7823,0;;.8679,.5079,0;3.4915,-6.7687,0;1.7565,-6.7771,0;0,-1.0057,0;5.2158,-1.0053,0;5.2117,-4.0078,0;4.3422,-1.5068,0;4.3412,-2.5068,0;1.7358,0,0;3.4735,.0022,0;2.6215,-6.2652,0;3.4766,-4.011,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,-1.5033,0;5.2154,.0028,0;5.2127,-3.0077,0;4.348,-4.5119,0;3.4687,-3.0059,0;4.3415,.5094,0;2.6012,.5067,0;2.613,-4.5152,0;7.5941,-2.6316,0;2.5985,1.5067,0;1.7445,-4.0195,0;2.6038,-1.5046,0;.8676,-2.5033,0;6.0818,.5022,0;4.3514,-5.5119,0;2.6017,-2.5076,0;4.3398,1.5094,0;6.7278,-2.132,0;2.6337,-8.7756,0;3.9302,-8.0224,0;1.3299,-8.035,0;-.4337,.2487,0;.8679,1.0079,0;3.924,-6.5178,0;1.3215,-6.5305,0;-.4326,-1.2564,0;5.6486,-1.2558,0;5.6452,-4.2569,0;7.3443,-3.0647,0;7.8439,-2.1985,0;8.0272,-2.8814,0;.4345,-2.7532,0;6.0821,1.0022,0;4.7853,-5.7605,0;2.1692,-2.7584,0;3.9063,1.7586,0;

Duplicates ChEBI192466

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192466.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192466.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192466.sdf

Formula	C₂₇H₁₈O₉
MW	486.43
InChIKey	HPYVBXILLKDBSO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	4.3808
PSA	157.66
MR	131.907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.17927
PM7_Total_Energy_ev	-6215.68156
PM7_Electronic_Energy_ev	-56075.64049
PM7_Dipole_Debye	4.29391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	426.24
PM7_COSMO_Volue_cubic_ang	528.85
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	3.4742073491699283
OPENEYE_Name	4-(3-benzoyl-2,4-dihydroxy-6-methoxy-phenyl)-1,2,5-trihydroxy-xanthen-9-one
SMILES	c1ccc(cc1)C(=O)c2c(cc(c(c2O)c3cc(c(c4c3oc5c(c4=O)cccc5O)O)O)OC)O
Canonical_SMILES	COc1cc(O)c(c(c1c1cc(O)c(c2c1oc1c(O)cccc1c2=O)O)O)C(=O)c1ccccc1
InChI	1/C27H18O9/c1-35-18-11-16(29)20(22(31)12-6-3-2-4-7-12)25(34)19(18)14-10-17(30)24(33)21-23(32)13-8-5-9-15(28)26(13)36-27(14)21/h2-11,28-30,33-34H,1H3
InChI_3D	1S/C27H18O9/c1-35-18-11-16(29)20(22(31)12-6-3-2-4-7-12)25(34)19(18)14-10-17(30)24(33)21-23(32)13-8-5-9-15(28)26(13)36-27(14)21/h2-11,28-30,33-34H,1H3
AuxInfo	1/0/N:27,1,2,3,4,6,7,5,8,9,10,15,13,11,19,22,20,21,12,16,14,26,25,24,23,18,17,31,33,32,29,28,35,34,36,30/E:(3,4)(6,7)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;d9;s11;s5;;d6s7;;s11d14;d13;d8s18;s9;d10s12;s10d16;d12s16;s14d20;s13s14;s15s16;;d25;d26;s17s18;s19;s20;s22;s23;s24;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s27;s31;s32;s33;s34;s35;/rC:2.6313,-8.2756,0;3.4963,-7.7739,0;1.7614,-7.7823,0;;.8679,.5079,0;3.4915,-6.7687,0;1.7565,-6.7771,0;0,-1.0057,0;5.2158,-1.0053,0;5.2117,-4.0078,0;4.3422,-1.5068,0;4.3412,-2.5068,0;1.7358,0,0;3.4735,.0022,0;2.6215,-6.2652,0;3.4766,-4.011,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,-1.5033,0;5.2154,.0028,0;5.2127,-3.0077,0;4.348,-4.5119,0;3.4687,-3.0059,0;4.3415,.5094,0;2.6012,.5067,0;2.613,-4.5152,0;7.5941,-2.6316,0;2.5985,1.5067,0;1.7445,-4.0195,0;2.6038,-1.5046,0;.8676,-2.5033,0;6.0818,.5022,0;4.3514,-5.5119,0;2.6017,-2.5076,0;4.3398,1.5094,0;6.7278,-2.132,0;2.6337,-8.7756,0;3.9302,-8.0224,0;1.3299,-8.035,0;-.4337,.2487,0;.8679,1.0079,0;3.924,-6.5178,0;1.3215,-6.5305,0;-.4326,-1.2564,0;5.6486,-1.2558,0;5.6452,-4.2569,0;7.3443,-3.0647,0;7.8439,-2.1985,0;8.0272,-2.8814,0;.4345,-2.7532,0;6.0821,1.0022,0;4.7853,-5.7605,0;2.1692,-2.7584,0;3.9063,1.7586,0;
Duplicates	ChEBI192466
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192466.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192466.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192466.sdf