CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48400 (13971)

Formula C₉H₁₀O₄

MW 182.18

InChIKey DZAUWHJDUNRCTF-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 1.115

PSA 77.76

MR 46.8398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.11744

PM7_Total_Energy_ev -2422.02178

PM7_Electronic_Energy_ev -12157.51068

PM7_Dipole_Debye 1.47306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 209.49

PM7_COSMO_Volue_cubic_ang 212.1

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -4.638

PM7_Electronigativity_ev 4.638

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 2.482807479224377

OPENEYE_Name 3-(3,4-dihydroxyphenyl)propanoic acid

SMILES c1cc(c(cc1CCC(=O)O)O)O

Canonical_SMILES OC(=O)CCc1ccc(c(c1)O)O

InChI 1/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)

AuxInfo 1/1/N:1,8,2,9,3,4,5,6,7,11,12,10,13/E:(12,13)/F:1,8,2,9,3,4,5,6,7,11,12,13,10/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s9;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7628,-.7582,0;

Duplicates ChEBI48400

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48400.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	DZAUWHJDUNRCTF-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	1.115
PSA	77.76
MR	46.8398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.11744
PM7_Total_Energy_ev	-2422.02178
PM7_Electronic_Energy_ev	-12157.51068
PM7_Dipole_Debye	1.47306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	209.49
PM7_COSMO_Volue_cubic_ang	212.1
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-4.638
PM7_Electronigativity_ev	4.638
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	2.482807479224377
OPENEYE_Name	3-(3,4-dihydroxyphenyl)propanoic acid
SMILES	c1cc(c(cc1CCC(=O)O)O)O
Canonical_SMILES	OC(=O)CCc1ccc(c(c1)O)O
InChI	1/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
AuxInfo	1/1/N:1,8,2,9,3,4,5,6,7,11,12,10,13/E:(12,13)/F:1,8,2,9,3,4,5,6,7,11,12,13,10/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s9;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7628,-.7582,0;
Duplicates	ChEBI48400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48400.sdf