CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7632 (3419)

Formula C₁₄H₁₀O₅

MW 258.23

InChIKey AQZHBCDRWFMXIN-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 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 2.3714

PSA 90.9

MR 71.025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.18987

PM7_Total_Energy_ev -3331.35463

PM7_Electronic_Energy_ev -20769.45888

PM7_Dipole_Debye 4.51997

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 253.58

PM7_COSMO_Volue_cubic_ang 273.04

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 3.1412292995477213

OPENEYE_Name 1,3,6-trihydroxy-8-methyl-xanthen-9-one

SMILES c1c(c2c(cc1O)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

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 1/0/N:14,1,4,2,3,7,10,11,12,8,9,5,6,13,17,18,19,15,16/rA:29nCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;;;;;d1s5;s2d5;d3s6;s1d2;s3d4;s4d6;s5s6;s7;d13;s8s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s14;s17;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;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;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;-.8645,-2.007,0;6.5146,-1.2566,0;3.9063,1.7586,0;

Duplicates ChEBI7632

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7632.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7632.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7632.sdf

Formula	C₁₄H₁₀O₅
MW	258.23
InChIKey	AQZHBCDRWFMXIN-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	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	2.3714
PSA	90.9
MR	71.025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.18987
PM7_Total_Energy_ev	-3331.35463
PM7_Electronic_Energy_ev	-20769.45888
PM7_Dipole_Debye	4.51997
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	253.58
PM7_COSMO_Volue_cubic_ang	273.04
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	3.1412292995477213
OPENEYE_Name	1,3,6-trihydroxy-8-methyl-xanthen-9-one
SMILES	c1c(c2c(cc1O)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
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	1/0/N:14,1,4,2,3,7,10,11,12,8,9,5,6,13,17,18,19,15,16/rA:29nCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;;;;;d1s5;s2d5;d3s6;s1d2;s3d4;s4d6;s5s6;s7;d13;s8s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s14;s17;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;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;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;-.8645,-2.007,0;6.5146,-1.2566,0;3.9063,1.7586,0;
Duplicates	ChEBI7632
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7632.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7632.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7632.sdf