CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8647 (3889)

Formula C₁₁H₈O₅

MW 220.18

InChIKey WDGFFVCWBZVLCE-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP 1.0224

PSA 97.99

MR 58.31

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.91281

PM7_Total_Energy_ev -2934.22966

PM7_Electronic_Energy_ev -16533.6335

PM7_Dipole_Debye 5.33892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 217.16

PM7_COSMO_Volue_cubic_ang 229.99

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 3.428143026004728

OPENEYE_Name 2,3,4,6-tetrahydroxybenzo[7]annulen-5-one

SMILES c1c2c(c(c(c1O)O)O)c(=O)c(ccc2)O

Canonical_SMILES Oc1cc2cccc(c(=O)c2c(c1O)O)O

InChI 1/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)/f/h12H

InChI_3D 1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)

AuxInfo 1/1/N:8,7,9,1,2,11,4,3,10,6,5,16,13,12,15,14/F:m/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;d7;s8;s3;d9s10;d10;s4;s5;s6;s11;s1;s7;s8;s9;s13;s14;s15;s16;/rC:3.0837,-1.0052,0;2.2192,-.5026,0;2.222,.5029,0;3.9567,-.5076,0;3.0895,1.006,0;3.9596,.4979,0;1.4241,-1.1362,0;.436,-.9143,0;;1.429,1.1418,0;.4384,.9159,0;1.654,2.1161,0;4.8206,-1.0112,0;3.091,2.006,0;4.8276,.9945,0;-.1859,1.6971,0;3.0816,-1.5052,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.5,.0004,0;5.2547,-.7631,0;2.6584,2.2566,0;4.8295,1.4945,0;-.6803,1.622,0;

Duplicates ChEBI8647

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8647.sdf

Formula	C₁₁H₈O₅
MW	220.18
InChIKey	WDGFFVCWBZVLCE-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	1.0224
PSA	97.99
MR	58.31
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.91281
PM7_Total_Energy_ev	-2934.22966
PM7_Electronic_Energy_ev	-16533.6335
PM7_Dipole_Debye	5.33892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	217.16
PM7_COSMO_Volue_cubic_ang	229.99
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	3.428143026004728
OPENEYE_Name	2,3,4,6-tetrahydroxybenzo[7]annulen-5-one
SMILES	c1c2c(c(c(c1O)O)O)c(=O)c(ccc2)O
Canonical_SMILES	Oc1cc2cccc(c(=O)c2c(c1O)O)O
InChI	1/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)/f/h12H
InChI_3D	1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
AuxInfo	1/1/N:8,7,9,1,2,11,4,3,10,6,5,16,13,12,15,14/F:m/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;d7;s8;s3;d9s10;d10;s4;s5;s6;s11;s1;s7;s8;s9;s13;s14;s15;s16;/rC:3.0837,-1.0052,0;2.2192,-.5026,0;2.222,.5029,0;3.9567,-.5076,0;3.0895,1.006,0;3.9596,.4979,0;1.4241,-1.1362,0;.436,-.9143,0;;1.429,1.1418,0;.4384,.9159,0;1.654,2.1161,0;4.8206,-1.0112,0;3.091,2.006,0;4.8276,.9945,0;-.1859,1.6971,0;3.0816,-1.5052,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.5,.0004,0;5.2547,-.7631,0;2.6584,2.2566,0;4.8295,1.4945,0;-.6803,1.622,0;
Duplicates	ChEBI8647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8647.sdf