CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190355 (104421)

Formula C₁₀H₁₂O₅

MW 212.2

InChIKey PLLIJHAKLDZNQC-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

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 -0.55

logP 1.1236

PSA 86.99

MR 53.3318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.21705

PM7_Total_Energy_ev -2866.89482

PM7_Electronic_Energy_ev -15776.67496

PM7_Dipole_Debye 1.77569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 236.17

PM7_COSMO_Volue_cubic_ang 243.33

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.444

PM7_Electronigativity_ev 4.444

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.402571289537713

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

SMILES c1c(c(cc(c1OC)O)O)CCC(=O)O

Canonical_SMILES COc1cc(CCC(=O)O)c(cc1O)O

InChI 1/C10H12O5/c1-15-9-4-6(2-3-10(13)14)7(11)5-8(9)12/h4-5,11-12H,2-3H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H12O5/c1-15-9-4-6(2-3-10(13)14)7(11)5-8(9)12/h4-5,11-12H,2-3H2,1H3,(H,13,14)

AuxInfo 1/1/N:8,9,10,1,2,3,5,6,4,7,12,13,11,14,15/E:(13,14)/F:8,9,10,1,2,3,5,6,4,7,12,13,14,11,15/rA:27nCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s3;s7s9;d7;s5;s6;s7;s4s8;s1;s2;s8;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-3,0;-2.3886,3.3732,0;0,-1,0;0,-2,0;-.866,-3.5,0;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;-.5,-2,0;.5,-2,0;2.1662,.2456,0;.433,3.2604,0;.866,-4,0;

Duplicates ChEBI190355

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190355.sdf

Formula	C₁₀H₁₂O₅
MW	212.2
InChIKey	PLLIJHAKLDZNQC-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
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	-0.55
logP	1.1236
PSA	86.99
MR	53.3318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.21705
PM7_Total_Energy_ev	-2866.89482
PM7_Electronic_Energy_ev	-15776.67496
PM7_Dipole_Debye	1.77569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	236.17
PM7_COSMO_Volue_cubic_ang	243.33
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.444
PM7_Electronigativity_ev	4.444
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.402571289537713
OPENEYE_Name	3-(2,4-dihydroxy-5-methoxy-phenyl)propanoic acid
SMILES	c1c(c(cc(c1OC)O)O)CCC(=O)O
Canonical_SMILES	COc1cc(CCC(=O)O)c(cc1O)O
InChI	1/C10H12O5/c1-15-9-4-6(2-3-10(13)14)7(11)5-8(9)12/h4-5,11-12H,2-3H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H12O5/c1-15-9-4-6(2-3-10(13)14)7(11)5-8(9)12/h4-5,11-12H,2-3H2,1H3,(H,13,14)
AuxInfo	1/1/N:8,9,10,1,2,3,5,6,4,7,12,13,11,14,15/E:(13,14)/F:8,9,10,1,2,3,5,6,4,7,12,13,14,11,15/rA:27nCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s3;s7s9;d7;s5;s6;s7;s4s8;s1;s2;s8;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-3,0;-2.3886,3.3732,0;0,-1,0;0,-2,0;-.866,-3.5,0;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;-.5,-2,0;.5,-2,0;2.1662,.2456,0;.433,3.2604,0;.866,-4,0;
Duplicates	ChEBI190355
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190355.sdf