CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190980 (104848)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey DAGVVNNXSVDEPY-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

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 1.8

logP 2.7096

PSA 83.83

MR 73.9336

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.12536

PM7_Total_Energy_ev -3603.57664

PM7_Electronic_Energy_ev -25130.03518

PM7_Dipole_Debye 3.14293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 270.29

PM7_COSMO_Volue_cubic_ang 318.22

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 2.4935856391493254

OPENEYE_Name 2-(9~{H}-xanthen-9-yl)propanedioic acid

SMILES c1ccc2c(c1)C(c3ccccc3O2)C(C(=O)O)C(=O)O

Canonical_SMILES OC(=O)C(C1c2ccccc2Oc2c1cccc2)C(=O)O

InChI 1/C16H12O5/c17-15(18)14(16(19)20)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8,13-14H,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C16H12O5/c17-15(18)14(16(19)20)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8,13-14H,(H,17,18)(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,20,18,21,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,20,17,21,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,19)(18,20)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9s10;s13s14s15;d13;d14;s11s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s20;s21;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.7191,1.916,0;1.3098,2.0339,0;2.6012,.5067,0;1.9555,1.2703,0;3.6601,1.5776,0;.3257,1.8565,0;2.6038,-1.5046,0;2.5417,2.9001,0;1.6482,2.9749,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;1.5737,.9474,0;2.9235,3.223,0;1.3254,3.3567,0;

Duplicates ChEBI190980

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190980.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190980.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190980.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	DAGVVNNXSVDEPY-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
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	1.8
logP	2.7096
PSA	83.83
MR	73.9336
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.12536
PM7_Total_Energy_ev	-3603.57664
PM7_Electronic_Energy_ev	-25130.03518
PM7_Dipole_Debye	3.14293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	270.29
PM7_COSMO_Volue_cubic_ang	318.22
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	2.4935856391493254
OPENEYE_Name	2-(9~{H}-xanthen-9-yl)propanedioic acid
SMILES	c1ccc2c(c1)C(c3ccccc3O2)C(C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)C(C1c2ccccc2Oc2c1cccc2)C(=O)O
InChI	1/C16H12O5/c17-15(18)14(16(19)20)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8,13-14H,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C16H12O5/c17-15(18)14(16(19)20)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8,13-14H,(H,17,18)(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,20,18,21,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,20,17,21,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,19)(18,20)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9s10;s13s14s15;d13;d14;s11s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s20;s21;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.7191,1.916,0;1.3098,2.0339,0;2.6012,.5067,0;1.9555,1.2703,0;3.6601,1.5776,0;.3257,1.8565,0;2.6038,-1.5046,0;2.5417,2.9001,0;1.6482,2.9749,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;1.5737,.9474,0;2.9235,3.223,0;1.3254,3.3567,0;
Duplicates	ChEBI190980
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190980.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190980.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190980.sdf