CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18136 (6849)

Formula C₉H₁₀O₄

MW 182.18

InChIKey QZDSXQJWBGMRLU-WXRBYKJCNA-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 -161.50808

PM7_Total_Energy_ev -2422.10207

PM7_Electronic_Energy_ev -12401.6582

PM7_Dipole_Debye 3.63401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 206.39

PM7_COSMO_Volue_cubic_ang 210.19

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 8.891

PM7_Global_Hardness_ev 4.4455

PM7_Global_Softness_ev 0.22494657518839276

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -1.111375

PM7_Electrophilicity_ev 2.508379962883815

OPENEYE_Name 3-(2,3-dihydroxyphenyl)propanoic acid

SMILES c1cc(c(c(c1)O)O)CCC(=O)O

Canonical_SMILES OC(=O)CCc1cccc(c1O)O

InChI 1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/f/h11H

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

AuxInfo 1/1/N:1,2,3,8,9,4,5,7,6,11,10,13,12/E:(11,12)/F:1,2,3,8,9,4,5,7,6,11,13,10,12/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s7s8;d7;s5;s6;s7;s1;s2;s3;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;-3.47,2.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.4729,3.995,0;1.735,2.0001,0;0,3.0104,0;-4.3345,2.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;1.7365,2.5001,0;-.433,3.2604,0;-4.7683,2.7412,0;

Duplicates ChEBI18136

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18136.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18136.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18136.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	QZDSXQJWBGMRLU-WXRBYKJCNA-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	-161.50808
PM7_Total_Energy_ev	-2422.10207
PM7_Electronic_Energy_ev	-12401.6582
PM7_Dipole_Debye	3.63401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	206.39
PM7_COSMO_Volue_cubic_ang	210.19
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	8.891
PM7_Global_Hardness_ev	4.4455
PM7_Global_Softness_ev	0.22494657518839276
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-1.111375
PM7_Electrophilicity_ev	2.508379962883815
OPENEYE_Name	3-(2,3-dihydroxyphenyl)propanoic acid
SMILES	c1cc(c(c(c1)O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1cccc(c1O)O
InChI	1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,8,9,4,5,7,6,11,10,13,12/E:(11,12)/F:1,2,3,8,9,4,5,7,6,11,13,10,12/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s7s8;d7;s5;s6;s7;s1;s2;s3;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;-3.47,2.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.4729,3.995,0;1.735,2.0001,0;0,3.0104,0;-4.3345,2.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;1.7365,2.5001,0;-.433,3.2604,0;-4.7683,2.7412,0;
Duplicates	ChEBI18136
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18136.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18136.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18136.sdf