CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195992 (2538748)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey YORBEERUZSPCLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.4524

PSA 96.97

MR 80.2815

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.42209

PM7_Total_Energy_ev -3898.6528

PM7_Electronic_Energy_ev -26185.1745

PM7_Dipole_Debye 4.33134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 296.23

PM7_COSMO_Volue_cubic_ang 322.53

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 3.372331284495735

OPENEYE_Name methyl 3,7-dihydroxy-6-methyl-9-oxo-xanthene-1-carboxylate

SMILES c1c2c(cc(c1O)C)oc3cc(cc(c3c2=O)C(=O)OC)O

Canonical_SMILES COC(=O)c1cc(O)cc2c1c(=O)c1c(o2)cc(c(c1)O)C

InChI 1/C16H12O6/c1-7-3-12-9(6-11(7)18)15(19)14-10(16(20)21-2)4-8(17)5-13(14)22-12/h3-6,17-18H,1-2H3

InChI_3D 1S/C16H12O6/c1-7-3-12-9(6-11(7)18)15(19)14-10(16(20)21-2)4-8(17)5-13(14)22-12/h3-6,17-18H,1-2H3

AuxInfo 1/0/N:15,16,3,2,4,1,8,12,5,7,11,9,10,6,13,14,21,20,17,18,22,19/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;;d1;;d2s6;s3;d3s5;s4d6;s1d8;s2d4;s5s6;s7;s8;;d13;d14;s9s10;s11;s12;s14s16;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s20;s21;/rC:4.3415,.5094,0;;4.3422,-1.5068,0;.8679,-1.5033,0;3.4735,.0022,0;1.7358,0,0;.8679,.5079,0;5.2158,-1.0053,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;2.6012,.5067,0;.8679,1.5079,0;6.0813,-1.5062,0;.0019,3.0079,0;2.5985,1.5067,0;1.7339,2.0079,0;2.6038,-1.5046,0;6.0818,.5022,0;-.8653,-1.507,0;.0019,2.0079,0;4.3406,1.0094,0;-.4337,.2487,0;4.3417,-2.0068,0;.8677,-2.0033,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;-.4981,3.0079,0;.0019,3.5079,0;.5019,3.0079,0;6.0821,1.0022,0;-.8645,-2.007,0;

Duplicates CHEMBL5195992

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195992.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195992.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195992.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	YORBEERUZSPCLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.4524
PSA	96.97
MR	80.2815
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.42209
PM7_Total_Energy_ev	-3898.6528
PM7_Electronic_Energy_ev	-26185.1745
PM7_Dipole_Debye	4.33134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	296.23
PM7_COSMO_Volue_cubic_ang	322.53
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	3.372331284495735
OPENEYE_Name	methyl 3,7-dihydroxy-6-methyl-9-oxo-xanthene-1-carboxylate
SMILES	c1c2c(cc(c1O)C)oc3cc(cc(c3c2=O)C(=O)OC)O
Canonical_SMILES	COC(=O)c1cc(O)cc2c1c(=O)c1c(o2)cc(c(c1)O)C
InChI	1/C16H12O6/c1-7-3-12-9(6-11(7)18)15(19)14-10(16(20)21-2)4-8(17)5-13(14)22-12/h3-6,17-18H,1-2H3
InChI_3D	1S/C16H12O6/c1-7-3-12-9(6-11(7)18)15(19)14-10(16(20)21-2)4-8(17)5-13(14)22-12/h3-6,17-18H,1-2H3
AuxInfo	1/0/N:15,16,3,2,4,1,8,12,5,7,11,9,10,6,13,14,21,20,17,18,22,19/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;;d1;;d2s6;s3;d3s5;s4d6;s1d8;s2d4;s5s6;s7;s8;;d13;d14;s9s10;s11;s12;s14s16;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s20;s21;/rC:4.3415,.5094,0;;4.3422,-1.5068,0;.8679,-1.5033,0;3.4735,.0022,0;1.7358,0,0;.8679,.5079,0;5.2158,-1.0053,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;2.6012,.5067,0;.8679,1.5079,0;6.0813,-1.5062,0;.0019,3.0079,0;2.5985,1.5067,0;1.7339,2.0079,0;2.6038,-1.5046,0;6.0818,.5022,0;-.8653,-1.507,0;.0019,2.0079,0;4.3406,1.0094,0;-.4337,.2487,0;4.3417,-2.0068,0;.8677,-2.0033,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;-.4981,3.0079,0;.0019,3.5079,0;.5019,3.0079,0;6.0821,1.0022,0;-.8645,-2.007,0;
Duplicates	CHEMBL5195992
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195992.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195992.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195992.sdf