CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28647 (8325)

Formula C₈H₈O₅

MW 184.15

InChIKey KWCCUYSXAYTNKA-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 0.8046

PSA 86.99

MR 43.9393

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.62281

PM7_Total_Energy_ev -2566.73198

PM7_Electronic_Energy_ev -12815.59677

PM7_Dipole_Debye 1.2393

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 196.76

PM7_COSMO_Volue_cubic_ang 196.78

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 3.0385765405143133

OPENEYE_Name 3,4-dihydroxy-5-methoxy-benzoic acid

SMILES c1c(cc(c(c1O)O)OC)C(=O)O

Canonical_SMILES COc1cc(cc(c1O)O)C(=O)O

InChI 1/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,10,11,9,12,13/E:(11,12)/F:8,1,2,3,4,5,6,7,10,11,12,9,13/rA:21nCCCCCCCCOOOOOHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;d7;s4;s6;s7;s5s8;s1;s2;s8;s8;s8;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;-.866,-1.5,0;-1.735,2.0001,0;0,3.0104,0;.866,-1.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;-.433,3.2604,0;.866,-2,0;

Duplicates ChEBI28647

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28647.sdf

Formula	C₈H₈O₅
MW	184.15
InChIKey	KWCCUYSXAYTNKA-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	0.8046
PSA	86.99
MR	43.9393
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.62281
PM7_Total_Energy_ev	-2566.73198
PM7_Electronic_Energy_ev	-12815.59677
PM7_Dipole_Debye	1.2393
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	196.76
PM7_COSMO_Volue_cubic_ang	196.78
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	3.0385765405143133
OPENEYE_Name	3,4-dihydroxy-5-methoxy-benzoic acid
SMILES	c1c(cc(c(c1O)O)OC)C(=O)O
Canonical_SMILES	COc1cc(cc(c1O)O)C(=O)O
InChI	1/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,10,11,9,12,13/E:(11,12)/F:8,1,2,3,4,5,6,7,10,11,12,9,13/rA:21nCCCCCCCCOOOOOHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;d7;s4;s6;s7;s5s8;s1;s2;s8;s8;s8;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;-.866,-1.5,0;-1.735,2.0001,0;0,3.0104,0;.866,-1.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;-.433,3.2604,0;.866,-2,0;
Duplicates	ChEBI28647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28647.sdf