CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30816 (8954)

Formula C₈H₈O₄

MW 168.15

InChIKey WKOLLVMJNQIZCI-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 0.16

logP 1.099

PSA 66.76

MR 41.9163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.55444

PM7_Total_Energy_ev -2271.51412

PM7_Electronic_Energy_ev -11014.83522

PM7_Dipole_Debye 1.48422

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 189.12

PM7_COSMO_Volue_cubic_ang 188.24

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.8882056756756755

OPENEYE_Name 4-hydroxy-3-methoxy-benzoic acid

SMILES c1cc(c(cc1C(=O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)C(=O)O

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

InChI_3D 1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/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:d1;;s1d3;s2;s3d5;s4;;d7;s5;s7;s6s8;s1;s2;s3;s8;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;.866,3.5104,0;1.7313,-1.0038,0;-1.735,2.0001,0;2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;3.0322,.2444,0;

Duplicates ChEBI30816

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30816.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30816.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30816.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	WKOLLVMJNQIZCI-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	0.16
logP	1.099
PSA	66.76
MR	41.9163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.55444
PM7_Total_Energy_ev	-2271.51412
PM7_Electronic_Energy_ev	-11014.83522
PM7_Dipole_Debye	1.48422
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	189.12
PM7_COSMO_Volue_cubic_ang	188.24
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.8882056756756755
OPENEYE_Name	4-hydroxy-3-methoxy-benzoic acid
SMILES	c1cc(c(cc1C(=O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)O
InChI	1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/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:d1;;s1d3;s2;s3d5;s4;;d7;s5;s7;s6s8;s1;s2;s3;s8;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;.866,3.5104,0;1.7313,-1.0038,0;-1.735,2.0001,0;2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;3.0322,.2444,0;
Duplicates	ChEBI30816
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30816.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30816.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30816.sdf