CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188368 (2530346)

Formula C₁₆H₁₂O₄

MW 268.27

InChIKey JMIJSZMCKAXHPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.6258

PSA 77.76

MR 75.1695

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.67886

PM7_Total_Energy_ev -3307.38696

PM7_Electronic_Energy_ev -20963.03443

PM7_Dipole_Debye 2.66677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 281.93

PM7_COSMO_Volue_cubic_ang 304.22

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 3.1003473484376944

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

SMILES c1ccc2c(c1)C(=O)C(=Cc3cc(c(c(c3)O)O)O)C2

Canonical_SMILES O=C1/C(=C/c2cc(O)c(c(c2)O)O)/Cc2c1cccc2

InChI 1/C16H12O4/c17-13-6-9(7-14(18)16(13)20)5-11-8-10-3-1-2-4-12(10)15(11)19/h1-7,17-18,20H,8H2

InChI_3D 1S/C16H12O4/c17-13-6-9(7-14(18)16(13)20)5-11-8-10-3-1-2-4-12(10)15(11)19/h1-7,17-18,20H,8H2/b11-5+

AuxInfo 1/0/N:2,1,4,3,15,5,6,16,8,9,14,7,10,11,13,12,18,19,17,20/E:(6,7)(13,14)(17,18)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s13;s8w14;s9s14;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;s16;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.1607,2.015,0;4.6581,2.8824,0;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.6633,2.8856,0;5.1607,3.753,0;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;6.6658,4.625,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.4101,1.5816,0;4.1581,2.8817,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;7.912,2.4489,0;4.9068,5.0513,0;7.1658,4.6251,0;

Duplicates CHEMBL5188368

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188368.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188368.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188368.sdf

Formula	C₁₆H₁₂O₄
MW	268.27
InChIKey	JMIJSZMCKAXHPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.6258
PSA	77.76
MR	75.1695
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.67886
PM7_Total_Energy_ev	-3307.38696
PM7_Electronic_Energy_ev	-20963.03443
PM7_Dipole_Debye	2.66677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	281.93
PM7_COSMO_Volue_cubic_ang	304.22
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	3.1003473484376944
OPENEYE_Name	(2~{E})-2-[(3,4,5-trihydroxyphenyl)methylene]indan-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3cc(c(c(c3)O)O)O)C2
Canonical_SMILES	O=C1/C(=C/c2cc(O)c(c(c2)O)O)/Cc2c1cccc2
InChI	1/C16H12O4/c17-13-6-9(7-14(18)16(13)20)5-11-8-10-3-1-2-4-12(10)15(11)19/h1-7,17-18,20H,8H2
InChI_3D	1S/C16H12O4/c17-13-6-9(7-14(18)16(13)20)5-11-8-10-3-1-2-4-12(10)15(11)19/h1-7,17-18,20H,8H2/b11-5+
AuxInfo	1/0/N:2,1,4,3,15,5,6,16,8,9,14,7,10,11,13,12,18,19,17,20/E:(6,7)(13,14)(17,18)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s13;s8w14;s9s14;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;s16;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.1607,2.015,0;4.6581,2.8824,0;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.6633,2.8856,0;5.1607,3.753,0;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;6.6658,4.625,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.4101,1.5816,0;4.1581,2.8817,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;7.912,2.4489,0;4.9068,5.0513,0;7.1658,4.6251,0;
Duplicates	CHEMBL5188368
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188368.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188368.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188368.sdf