CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193969 (107306)

Formula C₈H₈O₄

MW 168.15

InChIKey TUUBOHWZSQXCSW-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 1.099

PSA 66.76

MR 41.9163

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.41752

PM7_Total_Energy_ev -2271.68612

PM7_Electronic_Energy_ev -10940.00674

PM7_Dipole_Debye 4.68378

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 189.75

PM7_COSMO_Volue_cubic_ang 188.84

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 3.0808536121673002

OPENEYE_Name 3-hydroxy-5-methoxy-benzoic acid

SMILES c1c(cc(cc1O)OC)C(=O)O

Canonical_SMILES COc1cc(O)cc(c1)C(=O)O

InChI 1/C8H8O4/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,9H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H8O4/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,9H,1H3,(H,10,11)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,10,9,11,12/E:(10,11)/F:8,1,2,3,4,5,6,7,10,11,9,12/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;d7;s5;s7;s6s8;s1;s2;s3;s8;s8;s8;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-.866,3.5104,0;-2.5995,.495,0;1.7328,-.0038,0;-1.7313,-1.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.1662,.2456,0;-2.164,-1.2544,0;

Duplicates ChEBI193969

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193969.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193969.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193969.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	TUUBOHWZSQXCSW-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	1.099
PSA	66.76
MR	41.9163
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.41752
PM7_Total_Energy_ev	-2271.68612
PM7_Electronic_Energy_ev	-10940.00674
PM7_Dipole_Debye	4.68378
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	189.75
PM7_COSMO_Volue_cubic_ang	188.84
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	3.0808536121673002
OPENEYE_Name	3-hydroxy-5-methoxy-benzoic acid
SMILES	c1c(cc(cc1O)OC)C(=O)O
Canonical_SMILES	COc1cc(O)cc(c1)C(=O)O
InChI	1/C8H8O4/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,9H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H8O4/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,9H,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,10,9,11,12/E:(10,11)/F:8,1,2,3,4,5,6,7,10,11,9,12/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;d7;s5;s7;s6s8;s1;s2;s3;s8;s8;s8;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-.866,3.5104,0;-2.5995,.495,0;1.7328,-.0038,0;-1.7313,-1.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.1662,.2456,0;-2.164,-1.2544,0;
Duplicates	ChEBI193969
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193969.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193969.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193969.sdf