CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181005 (96727)

Formula C₁₂H₁₄O₅

MW 238.24

InChIKey OWTQYBKDLMPBEH-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 1.5443

PSA 94.83

MR 62.1593

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.78312

PM7_Total_Energy_ev -3140.41859

PM7_Electronic_Energy_ev -19689.36162

PM7_Dipole_Debye 4.40753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 247.74

PM7_COSMO_Volue_cubic_ang 276.62

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 2.686056917086578

OPENEYE_Name 2-(2-acetyl-3,5-dihydroxy-4,6-dimethyl-phenyl)acetic acid

SMILES c1(c(c(c(c(c1O)C)O)C)CC(=O)O)C(=O)C

Canonical_SMILES OC(=O)Cc1c(C)c(O)c(c(c1C(=O)C)O)C

InChI 1/C12H14O5/c1-5-8(4-9(14)15)10(7(3)13)12(17)6(2)11(5)16/h16-17H,4H2,1-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H14O5/c1-5-8(4-9(14)15)10(7(3)13)12(17)6(2)11(5)16/h16-17H,4H2,1-3H3,(H,14,15)

AuxInfo 1/1/N:9,10,11,12,3,4,7,2,8,1,6,5,13,14,17,16,15/E:(14,15)/F:9,10,11,12,3,4,7,2,8,1,6,5,13,17,14,16,15/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;s3;s4;s7;s2s8;d7;d8;s5;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s16;s17;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-2.5981,-.505,0;-1.735,2.0001,0;2.3856,2.3732,0;.866,-1.5,0;-1.7328,-.0038,0;-.866,-1.5,0;-3.4648,-.0063,0;1.7328,-.0038,0;0,3.0104,0;-2.5966,-1.505,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1662,.2456,0;-.433,3.2604,0;-3.0293,-1.7556,0;

Duplicates ChEBI181005

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181005.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181005.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181005.sdf

Formula	C₁₂H₁₄O₅
MW	238.24
InChIKey	OWTQYBKDLMPBEH-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	1.5443
PSA	94.83
MR	62.1593
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.78312
PM7_Total_Energy_ev	-3140.41859
PM7_Electronic_Energy_ev	-19689.36162
PM7_Dipole_Debye	4.40753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	247.74
PM7_COSMO_Volue_cubic_ang	276.62
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	2.686056917086578
OPENEYE_Name	2-(2-acetyl-3,5-dihydroxy-4,6-dimethyl-phenyl)acetic acid
SMILES	c1(c(c(c(c(c1O)C)O)C)CC(=O)O)C(=O)C
Canonical_SMILES	OC(=O)Cc1c(C)c(O)c(c(c1C(=O)C)O)C
InChI	1/C12H14O5/c1-5-8(4-9(14)15)10(7(3)13)12(17)6(2)11(5)16/h16-17H,4H2,1-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H14O5/c1-5-8(4-9(14)15)10(7(3)13)12(17)6(2)11(5)16/h16-17H,4H2,1-3H3,(H,14,15)
AuxInfo	1/1/N:9,10,11,12,3,4,7,2,8,1,6,5,13,14,17,16,15/E:(14,15)/F:9,10,11,12,3,4,7,2,8,1,6,5,13,17,14,16,15/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;s3;s4;s7;s2s8;d7;d8;s5;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s16;s17;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-2.5981,-.505,0;-1.735,2.0001,0;2.3856,2.3732,0;.866,-1.5,0;-1.7328,-.0038,0;-.866,-1.5,0;-3.4648,-.0063,0;1.7328,-.0038,0;0,3.0104,0;-2.5966,-1.505,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1662,.2456,0;-.433,3.2604,0;-3.0293,-1.7556,0;
Duplicates	ChEBI181005
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181005.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181005.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181005.sdf