CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184410 (99135)

Formula C₁₀H₁₀O₆

MW 226.19

InChIKey JZXZFMNTVLBNJZ-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP 0.3026

PSA 104.06

MR 53.5318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.22622

PM7_Total_Energy_ev -3134.42802

PM7_Electronic_Energy_ev -17317.73291

PM7_Dipole_Debye 1.35631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 238.95

PM7_COSMO_Volue_cubic_ang 249.38

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 2.6375566178296497

OPENEYE_Name 3-(2,4-dihydroxy-5-methoxy-phenyl)-2-oxo-propanoic acid

SMILES c1c(c(cc(c1OC)O)O)CC(=O)C(=O)O

Canonical_SMILES COc1cc(CC(=O)C(=O)O)c(cc1O)O

InChI 1/C10H10O6/c1-16-9-3-5(2-8(13)10(14)15)6(11)4-7(9)12/h3-4,11-12H,2H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C10H10O6/c1-16-9-3-5(2-8(13)10(14)15)6(11)4-7(9)12/h3-4,11-12H,2H2,1H3,(H,14,15)

AuxInfo 1/1/N:9,10,1,2,3,5,6,7,4,8,13,14,11,12,15,16/E:(14,15)/F:9,10,1,2,3,5,6,7,4,8,13,14,11,15,12,16/rA:26nCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s7;;s3s7;d7;d8;s5;s6;s8;s4s9;s1;s2;s9;s9;s9;s10;s10;s13;s14;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-2,0;-.866,-2.5,0;-2.3886,3.3732,0;0,-1,0;.866,-2.5,0;-1.7321,-2,0;1.7328,-.0038,0;0,3.0104,0;-.866,-3.5,0;-2.3856,2.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.5,-1,0;-.5,-1,0;2.1662,.2456,0;.433,3.2604,0;-1.299,-3.75,0;

Duplicates ChEBI184410

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184410.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184410.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184410.sdf

Formula	C₁₀H₁₀O₆
MW	226.19
InChIKey	JZXZFMNTVLBNJZ-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	0.3026
PSA	104.06
MR	53.5318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.22622
PM7_Total_Energy_ev	-3134.42802
PM7_Electronic_Energy_ev	-17317.73291
PM7_Dipole_Debye	1.35631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	238.95
PM7_COSMO_Volue_cubic_ang	249.38
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	2.6375566178296497
OPENEYE_Name	3-(2,4-dihydroxy-5-methoxy-phenyl)-2-oxo-propanoic acid
SMILES	c1c(c(cc(c1OC)O)O)CC(=O)C(=O)O
Canonical_SMILES	COc1cc(CC(=O)C(=O)O)c(cc1O)O
InChI	1/C10H10O6/c1-16-9-3-5(2-8(13)10(14)15)6(11)4-7(9)12/h3-4,11-12H,2H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C10H10O6/c1-16-9-3-5(2-8(13)10(14)15)6(11)4-7(9)12/h3-4,11-12H,2H2,1H3,(H,14,15)
AuxInfo	1/1/N:9,10,1,2,3,5,6,7,4,8,13,14,11,12,15,16/E:(14,15)/F:9,10,1,2,3,5,6,7,4,8,13,14,11,15,12,16/rA:26nCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s7;;s3s7;d7;d8;s5;s6;s8;s4s9;s1;s2;s9;s9;s9;s10;s10;s13;s14;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-2,0;-.866,-2.5,0;-2.3886,3.3732,0;0,-1,0;.866,-2.5,0;-1.7321,-2,0;1.7328,-.0038,0;0,3.0104,0;-.866,-3.5,0;-2.3856,2.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.5,-1,0;-.5,-1,0;2.1662,.2456,0;.433,3.2604,0;-1.299,-3.75,0;
Duplicates	ChEBI184410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184410.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184410.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184410.sdf