CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189725 (103871)

Formula C₉H₁₀O₄

MW 182.18

InChIKey ITPFIKQWNDGDLG-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 -0.63

logP 1.115

PSA 77.76

MR 46.8398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.33466

PM7_Total_Energy_ev -2422.37898

PM7_Electronic_Energy_ev -12146.84576

PM7_Dipole_Debye 1.66232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 210.17

PM7_COSMO_Volue_cubic_ang 212.55

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 9.229

PM7_Global_Hardness_ev 4.6145

PM7_Global_Softness_ev 0.21670820240546104

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -1.153625

PM7_Electrophilicity_ev 2.513671280745476

OPENEYE_Name 3-(3,5-dihydroxyphenyl)propanoic acid

SMILES c1c(cc(cc1O)O)CCC(=O)O

Canonical_SMILES OC(=O)CCc1cc(O)cc(c1)O

InChI 1/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,11,12,10,13/E:(3,4)(7,8)(10,11)(12,13)/F:8,9,1,2,3,4,5,6,7,11,12,13,10/E:(3,4)(7,8)(10,11)/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4;s7s8;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s9;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.4634,-1.0063,0;-1.7328,-.0038,0;-2.5981,-.505,0;-4.3301,-.5075,0;1.7328,-.0038,0;0,3.0104,0;-3.4619,-2.0063,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-2.3475,-.9377,0;2.1662,.2456,0;-.433,3.2604,0;-3.8946,-2.2569,0;

Duplicates ChEBI189725

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189725.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	ITPFIKQWNDGDLG-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	-0.63
logP	1.115
PSA	77.76
MR	46.8398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.33466
PM7_Total_Energy_ev	-2422.37898
PM7_Electronic_Energy_ev	-12146.84576
PM7_Dipole_Debye	1.66232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	210.17
PM7_COSMO_Volue_cubic_ang	212.55
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	9.229
PM7_Global_Hardness_ev	4.6145
PM7_Global_Softness_ev	0.21670820240546104
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-1.153625
PM7_Electrophilicity_ev	2.513671280745476
OPENEYE_Name	3-(3,5-dihydroxyphenyl)propanoic acid
SMILES	c1c(cc(cc1O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1cc(O)cc(c1)O
InChI	1/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,11,12,10,13/E:(3,4)(7,8)(10,11)(12,13)/F:8,9,1,2,3,4,5,6,7,11,12,13,10/E:(3,4)(7,8)(10,11)/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4;s7s8;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s9;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.4634,-1.0063,0;-1.7328,-.0038,0;-2.5981,-.505,0;-4.3301,-.5075,0;1.7328,-.0038,0;0,3.0104,0;-3.4619,-2.0063,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-2.3475,-.9377,0;2.1662,.2456,0;-.433,3.2604,0;-3.8946,-2.2569,0;
Duplicates	ChEBI189725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189725.sdf