CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6017 (2630)

Formula C₁₄H₁₀O₅

MW 258.23

InChIKey FVIYCYAHKMJVJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.366

PSA 79.9

MR 70.528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.07301

PM7_Total_Energy_ev -3330.5416

PM7_Electronic_Energy_ev -20509.5587

PM7_Dipole_Debye 6.32123

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 257.87

PM7_COSMO_Volue_cubic_ang 274.99

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 3.2698624545796267

OPENEYE_Name 1,3-dihydroxy-7-methoxy-xanthen-9-one

SMILES c1cc(cc2c1oc3cc(cc(c3c2=O)O)O)OC

Canonical_SMILES COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O

InChI 1/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3

InChI_3D 1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3

AuxInfo 1/0/N:14,2,1,5,4,3,11,10,6,12,8,9,7,13,17,18,15,19,16/rA:29nCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;;;s3;;s1d6;d4s7;s2d3;s4d5;s5d7;s6s7;;d13;s8s9;s11;s12;s10s14;s1;s2;s3;s4;s5;s14;s14;s14;s17;s18;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;.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;.8679,.5079,0;2.6012,.5067,0;6.0824,1.5022,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;.8679,1.5079,0;6.0818,.5022,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;.8677,-2.0033,0;-.4337,.2487,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;-.8645,-2.007,0;.4349,1.7579,0;

Duplicates ChEBI6017

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6017.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6017.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6017.sdf

Formula	C₁₄H₁₀O₅
MW	258.23
InChIKey	FVIYCYAHKMJVJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.366
PSA	79.9
MR	70.528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.07301
PM7_Total_Energy_ev	-3330.5416
PM7_Electronic_Energy_ev	-20509.5587
PM7_Dipole_Debye	6.32123
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	257.87
PM7_COSMO_Volue_cubic_ang	274.99
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	3.2698624545796267
OPENEYE_Name	1,3-dihydroxy-7-methoxy-xanthen-9-one
SMILES	c1cc(cc2c1oc3cc(cc(c3c2=O)O)O)OC
Canonical_SMILES	COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O
InChI	1/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3
InChI_3D	1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3
AuxInfo	1/0/N:14,2,1,5,4,3,11,10,6,12,8,9,7,13,17,18,15,19,16/rA:29nCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;;;s3;;s1d6;d4s7;s2d3;s4d5;s5d7;s6s7;;d13;s8s9;s11;s12;s10s14;s1;s2;s3;s4;s5;s14;s14;s14;s17;s18;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;.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;.8679,.5079,0;2.6012,.5067,0;6.0824,1.5022,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;.8679,1.5079,0;6.0818,.5022,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;.8677,-2.0033,0;-.4337,.2487,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;-.8645,-2.007,0;.4349,1.7579,0;
Duplicates	ChEBI6017
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6017.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6017.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6017.sdf