CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193993 (107333)

Formula C₉H₁₀O₅

MW 198.18

InChIKey RGHMGZLQQFVXDM-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 0.7335

PSA 86.99

MR 48.5248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.04

PM7_Total_Energy_ev -2716.73646

PM7_Electronic_Energy_ev -14296.60664

PM7_Dipole_Debye 3.38058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.136

PM7_COSMO_Area_square_ang 217.23

PM7_COSMO_Volue_cubic_ang 220.68

PM7_Electron_Affinity_ev 0.136

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 2.2961427247451343

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

SMILES c1c(cc(c(c1O)O)OC)CC(=O)O

Canonical_SMILES COc1cc(CC(=O)O)cc(c1O)O

InChI 1/C9H10O5/c1-14-7-3-5(4-8(11)12)2-6(10)9(7)13/h2-3,10,13H,4H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H10O5/c1-14-7-3-5(4-8(11)12)2-6(10)9(7)13/h2-3,10,13H,4H2,1H3,(H,11,12)

AuxInfo 1/1/N:8,1,2,9,3,4,5,7,6,11,10,13,12,14/E:(11,12)/F:8,1,2,9,3,4,5,7,6,11,13,10,12,14/rA:24nCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3s7;d7;s4;s6;s7;s5s8;s1;s2;s8;s8;s8;s9;s9;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-2,0;1.7379,3.0001,0;0,-1,0;-.866,-2.5,0;-1.735,2.0001,0;0,3.0104,0;.866,-2.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-1,0;-.5,-1,0;-2.1673,1.7489,0;-.433,3.2604,0;.866,-3,0;

Duplicates ChEBI193993

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193993.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193993.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193993.sdf

Formula	C₉H₁₀O₅
MW	198.18
InChIKey	RGHMGZLQQFVXDM-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	0.7335
PSA	86.99
MR	48.5248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.04
PM7_Total_Energy_ev	-2716.73646
PM7_Electronic_Energy_ev	-14296.60664
PM7_Dipole_Debye	3.38058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.136
PM7_COSMO_Area_square_ang	217.23
PM7_COSMO_Volue_cubic_ang	220.68
PM7_Electron_Affinity_ev	0.136
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	2.2961427247451343
OPENEYE_Name	2-(3,4-dihydroxy-5-methoxy-phenyl)acetic acid
SMILES	c1c(cc(c(c1O)O)OC)CC(=O)O
Canonical_SMILES	COc1cc(CC(=O)O)cc(c1O)O
InChI	1/C9H10O5/c1-14-7-3-5(4-8(11)12)2-6(10)9(7)13/h2-3,10,13H,4H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O5/c1-14-7-3-5(4-8(11)12)2-6(10)9(7)13/h2-3,10,13H,4H2,1H3,(H,11,12)
AuxInfo	1/1/N:8,1,2,9,3,4,5,7,6,11,10,13,12,14/E:(11,12)/F:8,1,2,9,3,4,5,7,6,11,13,10,12,14/rA:24nCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3s7;d7;s4;s6;s7;s5s8;s1;s2;s8;s8;s8;s9;s9;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-2,0;1.7379,3.0001,0;0,-1,0;-.866,-2.5,0;-1.735,2.0001,0;0,3.0104,0;.866,-2.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-1,0;-.5,-1,0;-2.1673,1.7489,0;-.433,3.2604,0;.866,-3,0;
Duplicates	ChEBI193993
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193993.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193993.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193993.sdf