CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191485 (2533816)

Formula C₁₇H₁₄O₅

MW 298.29

InChIKey DJUDPJLXKKHPAB-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

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 1.42

logP 2.8957

PSA 87.74

MR 83.4898

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.1707

PM7_Total_Energy_ev -3753.87619

PM7_Electronic_Energy_ev -26265.438

PM7_Dipole_Debye 3.45969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 296.25

PM7_COSMO_Volue_cubic_ang 340.78

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 3.1071303235182612

OPENEYE_Name 2-(7-hydroxy-5,6-dimethyl-9-oxo-xanthen-4-yl)acetic acid

SMILES c1cc2c(c(c1)CC(=O)O)oc3c(c2=O)cc(c(c3C)C)O

Canonical_SMILES OC(=O)Cc1cccc2c1oc1c(C)c(C)c(cc1c2=O)O

InChI 1/C17H14O5/c1-8-9(2)16-12(7-13(8)18)15(21)11-5-3-4-10(6-14(19)20)17(11)22-16/h3-5,7,18H,6H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H14O5/c1-8-9(2)16-12(7-13(8)18)15(21)11-5-3-4-10(6-14(19)20)17(11)22-16/h3-5,7,18H,6H2,1-2H3,(H,19,20)

AuxInfo 1/1/N:16,15,1,3,2,17,4,9,8,7,5,6,12,14,13,11,10,21,19,22,18,20/E:(19,20)/F:16,15,1,3,2,17,4,9,8,7,5,6,12,14,13,11,10,21,22,19,18,20/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;;s8;d5s7;s6d8;s4d9;s5s6;;s8;s9;s7s14;d13;d14;s10s11;s12;s14;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;/rC:;.8679,.5079,0;0,-1.0057,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.6012,.5067,0;.8673,-3.5033,0;4.3412,-2.5068,0;6.0813,-1.5062,0;.8676,-2.5033,0;2.5985,1.5067,0;.0011,-4.003,0;2.6038,-1.5046,0;6.0818,.5022,0;1.7331,-4.0036,0;-.4337,.2487,0;.8679,1.0079,0;-.4326,-1.2564,0;4.3406,1.0094,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;1.3676,-2.5035,0;.3676,-2.5031,0;6.0821,1.0022,0;1.733,-4.5036,0;

Duplicates CHEMBL5191485

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191485.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191485.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191485.sdf

Formula	C₁₇H₁₄O₅
MW	298.29
InChIKey	DJUDPJLXKKHPAB-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
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	1.42
logP	2.8957
PSA	87.74
MR	83.4898
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.1707
PM7_Total_Energy_ev	-3753.87619
PM7_Electronic_Energy_ev	-26265.438
PM7_Dipole_Debye	3.45969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	296.25
PM7_COSMO_Volue_cubic_ang	340.78
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	3.1071303235182612
OPENEYE_Name	2-(7-hydroxy-5,6-dimethyl-9-oxo-xanthen-4-yl)acetic acid
SMILES	c1cc2c(c(c1)CC(=O)O)oc3c(c2=O)cc(c(c3C)C)O
Canonical_SMILES	OC(=O)Cc1cccc2c1oc1c(C)c(C)c(cc1c2=O)O
InChI	1/C17H14O5/c1-8-9(2)16-12(7-13(8)18)15(21)11-5-3-4-10(6-14(19)20)17(11)22-16/h3-5,7,18H,6H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H14O5/c1-8-9(2)16-12(7-13(8)18)15(21)11-5-3-4-10(6-14(19)20)17(11)22-16/h3-5,7,18H,6H2,1-2H3,(H,19,20)
AuxInfo	1/1/N:16,15,1,3,2,17,4,9,8,7,5,6,12,14,13,11,10,21,19,22,18,20/E:(19,20)/F:16,15,1,3,2,17,4,9,8,7,5,6,12,14,13,11,10,21,22,19,18,20/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;;s8;d5s7;s6d8;s4d9;s5s6;;s8;s9;s7s14;d13;d14;s10s11;s12;s14;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;/rC:;.8679,.5079,0;0,-1.0057,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.6012,.5067,0;.8673,-3.5033,0;4.3412,-2.5068,0;6.0813,-1.5062,0;.8676,-2.5033,0;2.5985,1.5067,0;.0011,-4.003,0;2.6038,-1.5046,0;6.0818,.5022,0;1.7331,-4.0036,0;-.4337,.2487,0;.8679,1.0079,0;-.4326,-1.2564,0;4.3406,1.0094,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;1.3676,-2.5035,0;.3676,-2.5031,0;6.0821,1.0022,0;1.733,-4.5036,0;
Duplicates	CHEMBL5191485
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191485.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191485.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191485.sdf