CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181512 (97038)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey UIKVQKMDLQHSKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

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 1.34

logP 2.6744

PSA 79.9

MR 75.494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.6768

PM7_Total_Energy_ev -3480.84902

PM7_Electronic_Energy_ev -22591.23406

PM7_Dipole_Debye 4.90447

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 273.14

PM7_COSMO_Volue_cubic_ang 295.22

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 3.0127188264771005

OPENEYE_Name 1,6-dihydroxy-3-methoxy-8-methyl-xanthen-9-one

SMILES c1c(c2c(cc1O)oc3cc(cc(c3c2=O)O)OC)C

Canonical_SMILES COc1cc(O)c2c(c1)oc1c(c2=O)c(C)cc(c1)O

InChI 1/C15H12O5/c1-7-3-8(16)4-11-13(7)15(18)14-10(17)5-9(19-2)6-12(14)20-11/h3-6,16-17H,1-2H3

InChI_3D 1S/C15H12O5/c1-7-3-8(16)4-11-13(7)15(18)14-10(17)5-9(19-2)6-12(14)20-11/h3-6,16-17H,1-2H3

AuxInfo 1/0/N:14,15,1,2,4,3,7,10,11,12,8,9,5,6,13,18,19,16,20,17/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;;;;d1s5;s2d5;d3s6;s1d2;s3d4;s4d6;s5s6;s7;;d13;s8s9;s10;s12;s11s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s18;s19;/rC:;.8679,-1.5033,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;.8679,.5079,0;1.7371,-1.0057,0;3.4738,-1.0059,0;0,-1.0057,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;.8679,1.5079,0;6.9478,-1.0071,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;4.3398,1.5094,0;6.0813,-1.5062,0;-.4337,.2487,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,.2525,0;1.3679,1.5079,0;.8679,2.0079,0;.3679,1.5079,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;-.8645,-2.007,0;3.9063,1.7586,0;

Duplicates ChEBI181512

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181512.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181512.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181512.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	UIKVQKMDLQHSKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
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	1.34
logP	2.6744
PSA	79.9
MR	75.494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.6768
PM7_Total_Energy_ev	-3480.84902
PM7_Electronic_Energy_ev	-22591.23406
PM7_Dipole_Debye	4.90447
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	273.14
PM7_COSMO_Volue_cubic_ang	295.22
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	3.0127188264771005
OPENEYE_Name	1,6-dihydroxy-3-methoxy-8-methyl-xanthen-9-one
SMILES	c1c(c2c(cc1O)oc3cc(cc(c3c2=O)O)OC)C
Canonical_SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)c(C)cc(c1)O
InChI	1/C15H12O5/c1-7-3-8(16)4-11-13(7)15(18)14-10(17)5-9(19-2)6-12(14)20-11/h3-6,16-17H,1-2H3
InChI_3D	1S/C15H12O5/c1-7-3-8(16)4-11-13(7)15(18)14-10(17)5-9(19-2)6-12(14)20-11/h3-6,16-17H,1-2H3
AuxInfo	1/0/N:14,15,1,2,4,3,7,10,11,12,8,9,5,6,13,18,19,16,20,17/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;;;;d1s5;s2d5;d3s6;s1d2;s3d4;s4d6;s5s6;s7;;d13;s8s9;s10;s12;s11s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s18;s19;/rC:;.8679,-1.5033,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;.8679,.5079,0;1.7371,-1.0057,0;3.4738,-1.0059,0;0,-1.0057,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;.8679,1.5079,0;6.9478,-1.0071,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;4.3398,1.5094,0;6.0813,-1.5062,0;-.4337,.2487,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,.2525,0;1.3679,1.5079,0;.8679,2.0079,0;.3679,1.5079,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;-.8645,-2.007,0;3.9063,1.7586,0;
Duplicates	ChEBI181512
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181512.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181512.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181512.sdf