CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193063 (106507)

Formula C₁₄H₉O₅

MW 257.22

InChIKey AQZHBCDRWFMXIN-WQZDILODNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.3714

PSA 90.9

MR 71.025

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.82754

PM7_Total_Energy_ev -3319.96275

PM7_Electronic_Energy_ev -20457.42966

PM7_Dipole_Debye 10.35874

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.611

PM7_LUMO_Energy_ev 2.261

PM7_COSMO_Area_square_ang 251.1

PM7_COSMO_Volue_cubic_ang 270.75

PM7_Electron_Affinity_ev -2.261

PM7_Ionization_Energy_ev 4.611

PM7_Energy_Gap_ev 6.872

PM7_Global_Hardness_ev 3.436

PM7_Global_Softness_ev 0.2910360884749709

PM7_Chemical_Potential_ev -1.175

PM7_Electronigativity_ev 1.175

PM7_Back_Donation_Energy_ev -0.859

PM7_Electrophilicity_ev 0.20090584982537835

OPENEYE_Name 6,8-dihydroxy-1-methyl-9-oxo-xanthen-3-olate

SMILES c1c(c2c(cc1[O-])oc3cc(cc(c3c2=O)O)O)C

Canonical_SMILES Oc1cc(C)c2c(c1)oc1c(c2=O)c(O)cc(c1)O

InChI 1/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3/p-1/fC14H9O5/h15h/q-1

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

AuxInfo 1/1/N:14,1,4,2,3,7,8,11,12,9,10,5,6,13,15,18,19,16,17/F:m/rA:28nCCCCCCCCCCCCCCO-OOOOHHHHHHHHH/rB:;;;;;d1s5;s1d2;s2d5;d3s6;s3d4;s4d6;s5s6;s7;s8;d13;s9s10;s11;s12;s1;s2;s3;s4;s14;s14;s14;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;0,-1.0057,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;.8679,1.5079,0;-.8653,-1.507,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0813,-1.5062,0;4.3398,1.5094,0;-.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;6.5146,-1.2566,0;3.9063,1.7586,0;

Duplicates ChEBI193063

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193063.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193063.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193063.sdf

Formula	C₁₄H₉O₅
MW	257.22
InChIKey	AQZHBCDRWFMXIN-WQZDILODNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.3714
PSA	90.9
MR	71.025
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.82754
PM7_Total_Energy_ev	-3319.96275
PM7_Electronic_Energy_ev	-20457.42966
PM7_Dipole_Debye	10.35874
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.611
PM7_LUMO_Energy_ev	2.261
PM7_COSMO_Area_square_ang	251.1
PM7_COSMO_Volue_cubic_ang	270.75
PM7_Electron_Affinity_ev	-2.261
PM7_Ionization_Energy_ev	4.611
PM7_Energy_Gap_ev	6.872
PM7_Global_Hardness_ev	3.436
PM7_Global_Softness_ev	0.2910360884749709
PM7_Chemical_Potential_ev	-1.175
PM7_Electronigativity_ev	1.175
PM7_Back_Donation_Energy_ev	-0.859
PM7_Electrophilicity_ev	0.20090584982537835
OPENEYE_Name	6,8-dihydroxy-1-methyl-9-oxo-xanthen-3-olate
SMILES	c1c(c2c(cc1[O-])oc3cc(cc(c3c2=O)O)O)C
Canonical_SMILES	Oc1cc(C)c2c(c1)oc1c(c2=O)c(O)cc(c1)O
InChI	1/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3/p-1/fC14H9O5/h15h/q-1
InChI_3D	1S/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3
AuxInfo	1/1/N:14,1,4,2,3,7,8,11,12,9,10,5,6,13,15,18,19,16,17/F:m/rA:28nCCCCCCCCCCCCCCO-OOOOHHHHHHHHH/rB:;;;;;d1s5;s1d2;s2d5;d3s6;s3d4;s4d6;s5s6;s7;s8;d13;s9s10;s11;s12;s1;s2;s3;s4;s14;s14;s14;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;0,-1.0057,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;.8679,1.5079,0;-.8653,-1.507,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0813,-1.5062,0;4.3398,1.5094,0;-.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;6.5146,-1.2566,0;3.9063,1.7586,0;
Duplicates	ChEBI193063
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193063.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193063.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193063.sdf