CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31131 (9139)

Formula C₁₆H₁₆O₅

MW 288.3

InChIKey BGCANOPAKSHGIV-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 2.0797

PSA 83.83

MR 75.4293

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.70379

PM7_Total_Energy_ev -3658.42927

PM7_Electronic_Energy_ev -25247.17202

PM7_Dipole_Debye 5.87549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 290.5

PM7_COSMO_Volue_cubic_ang 325.42

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 3.1862388744230086

OPENEYE_Name 2-[(1~{R},3~{S})-9-hydroxy-1-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[g]isochromen-3-yl]acetic acid

SMILES c1cc2c(c(c1)O)C(=O)C3=C(C2)CC(OC3C)CC(=O)O

Canonical_SMILES OC(=O)C[C@@H]1CC2=C([C@H](O1)C)C(=O)c1c(C2)cccc1O

InChI 1/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/t8-,11+/m1/s1

AuxInfo 1/1/N:15,1,2,3,11,12,16,13,5,9,14,6,10,8,4,7,20,18,21,17,19/E:(18,19)/F:15,1,2,3,11,12,16,13,5,9,14,6,10,8,4,7,20,21,18,17,19/rA:37cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;d8;;s5s9;s9;s8;s12;s13;s10s14;d7;d10;s13s14;s6;s10;s1;s2;s3;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;/rC:;.8679,.5078,0;0,-1.0056,0;1.7371,-1.0056,0;1.7358,0,0;.8679,-1.5034,0;2.6038,-1.5045,0;3.4738,-1.0059,0;3.4735,.0022,0;7.9235,-.4755,0;2.6012,.5067,0;4.3415,.5093,0;4.3422,-1.5069,0;5.2154,.0028,0;5.4651,-2.8491,0;6.9387,-.3016,0;2.6028,-2.5045,0;8.2652,-1.4153,0;5.2158,-1.0053,0;.8676,-2.5034,0;8.5665,.2903,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2562,0;2.2783,.8885,0;2.922,.8902,0;4.019,.8914,0;4.6627,.8925,0;4.0206,-1.8897,0;5.3869,.4725,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;6.8518,-.794,0;7.0257,.1908,0;1.3005,-2.7535,0;9.0589,.2034,0;

Duplicates ChEBI31131

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31131.sdf

Formula	C₁₆H₁₆O₅
MW	288.3
InChIKey	BGCANOPAKSHGIV-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	2.0797
PSA	83.83
MR	75.4293
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.70379
PM7_Total_Energy_ev	-3658.42927
PM7_Electronic_Energy_ev	-25247.17202
PM7_Dipole_Debye	5.87549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	290.5
PM7_COSMO_Volue_cubic_ang	325.42
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	3.1862388744230086
OPENEYE_Name	2-[(1~{R},3~{S})-9-hydroxy-1-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(C2)CC(OC3C)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H]1CC2=C([C@H](O1)C)C(=O)c1c(C2)cccc1O
InChI	1/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/t8-,11+/m1/s1
AuxInfo	1/1/N:15,1,2,3,11,12,16,13,5,9,14,6,10,8,4,7,20,18,21,17,19/E:(18,19)/F:15,1,2,3,11,12,16,13,5,9,14,6,10,8,4,7,20,21,18,17,19/rA:37cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;d8;;s5s9;s9;s8;s12;s13;s10s14;d7;d10;s13s14;s6;s10;s1;s2;s3;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;/rC:;.8679,.5078,0;0,-1.0056,0;1.7371,-1.0056,0;1.7358,0,0;.8679,-1.5034,0;2.6038,-1.5045,0;3.4738,-1.0059,0;3.4735,.0022,0;7.9235,-.4755,0;2.6012,.5067,0;4.3415,.5093,0;4.3422,-1.5069,0;5.2154,.0028,0;5.4651,-2.8491,0;6.9387,-.3016,0;2.6028,-2.5045,0;8.2652,-1.4153,0;5.2158,-1.0053,0;.8676,-2.5034,0;8.5665,.2903,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2562,0;2.2783,.8885,0;2.922,.8902,0;4.019,.8914,0;4.6627,.8925,0;4.0206,-1.8897,0;5.3869,.4725,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;6.8518,-.794,0;7.0257,.1908,0;1.3005,-2.7535,0;9.0589,.2034,0;
Duplicates	ChEBI31131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31131.sdf