CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196417 (2539207)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey LGHLWPFHFZJAEY-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 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 2.037

PSA 118.22

MR 79.2155

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.4492

PM7_Total_Energy_ev -3898.47914

PM7_Electronic_Energy_ev -25123.55496

PM7_Dipole_Debye 1.70908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 298.34

PM7_COSMO_Volue_cubic_ang 324.27

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 3.1940879066302457

OPENEYE_Name (2~{E})-5,7-dihydroxy-2-[(3,4,5-trihydroxyphenyl)methylene]indan-1-one

SMILES c1c(cc(c(c1O)O)O)C=C2C(=O)c3c(cc(cc3O)O)C2

Canonical_SMILES Oc1cc2C/C(=Cc3cc(O)c(c(c3)O)O)/C(=O)c2c(c1)O

InChI 1/C16H12O6/c17-10-5-8-4-9(15(21)14(8)11(18)6-10)1-7-2-12(19)16(22)13(20)3-7/h1-3,5-6,17-20,22H,4H2

InChI_3D 1S/C16H12O6/c17-10-5-8-4-9(15(21)14(8)11(18)6-10)1-7-2-12(19)16(22)13(20)3-7/h1-3,5-6,17-20,22H,4H2/b9-1+

AuxInfo 1/0/N:15,1,2,16,3,4,6,7,14,10,11,8,9,5,13,12,20,21,18,19,17,22/E:(2,3)(12,13)(19,20)/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s1;d2;s3d4;s4d5;d8s9;s5;s13;s6w14;s7s14;d13;s8;s9;s10;s11;s12;s1;s2;s3;s4;s15;s16;s16;s18;s19;s20;s21;s22;/rC:6.1607,2.015,0;4.6581,2.8824,0;.868,1.5137,0;;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.6633,2.8856,0;5.1607,3.753,0;0,1.0058,0;.868,-.4979,0;6.1658,3.759,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;3.0028,-1.2637,0;7.6633,2.8827,0;4.6581,4.6175,0;-.8675,1.5033,0;.8674,-1.4979,0;6.6658,4.625,0;6.4101,1.5816,0;4.1581,2.8817,0;.868,2.0137,0;-.4327,-.2506,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;7.912,2.4489,0;4.9068,5.0513,0;-1.2998,1.252,0;1.3003,-1.7481,0;7.1658,4.6251,0;

Duplicates CHEMBL5196417

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196417.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196417.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196417.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	LGHLWPFHFZJAEY-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	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	2.037
PSA	118.22
MR	79.2155
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.4492
PM7_Total_Energy_ev	-3898.47914
PM7_Electronic_Energy_ev	-25123.55496
PM7_Dipole_Debye	1.70908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	298.34
PM7_COSMO_Volue_cubic_ang	324.27
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	3.1940879066302457
OPENEYE_Name	(2~{E})-5,7-dihydroxy-2-[(3,4,5-trihydroxyphenyl)methylene]indan-1-one
SMILES	c1c(cc(c(c1O)O)O)C=C2C(=O)c3c(cc(cc3O)O)C2
Canonical_SMILES	Oc1cc2C/C(=Cc3cc(O)c(c(c3)O)O)/C(=O)c2c(c1)O
InChI	1/C16H12O6/c17-10-5-8-4-9(15(21)14(8)11(18)6-10)1-7-2-12(19)16(22)13(20)3-7/h1-3,5-6,17-20,22H,4H2
InChI_3D	1S/C16H12O6/c17-10-5-8-4-9(15(21)14(8)11(18)6-10)1-7-2-12(19)16(22)13(20)3-7/h1-3,5-6,17-20,22H,4H2/b9-1+
AuxInfo	1/0/N:15,1,2,16,3,4,6,7,14,10,11,8,9,5,13,12,20,21,18,19,17,22/E:(2,3)(12,13)(19,20)/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s1;d2;s3d4;s4d5;d8s9;s5;s13;s6w14;s7s14;d13;s8;s9;s10;s11;s12;s1;s2;s3;s4;s15;s16;s16;s18;s19;s20;s21;s22;/rC:6.1607,2.015,0;4.6581,2.8824,0;.868,1.5137,0;;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.6633,2.8856,0;5.1607,3.753,0;0,1.0058,0;.868,-.4979,0;6.1658,3.759,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;3.0028,-1.2637,0;7.6633,2.8827,0;4.6581,4.6175,0;-.8675,1.5033,0;.8674,-1.4979,0;6.6658,4.625,0;6.4101,1.5816,0;4.1581,2.8817,0;.868,2.0137,0;-.4327,-.2506,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;7.912,2.4489,0;4.9068,5.0513,0;-1.2998,1.252,0;1.3003,-1.7481,0;7.1658,4.6251,0;
Duplicates	CHEMBL5196417
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196417.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196417.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196417.sdf