CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16918 (5997)

Formula C₇H₅O₅

MW 169.11

InChIKey LNTHITQWFMADLM-DQICHWJJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.5016

PSA 97.99

MR 39.4703

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.38942

PM7_Total_Energy_ev -2405.397

PM7_Electronic_Energy_ev -10948.46211

PM7_Dipole_Debye 10.36383

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.168

PM7_LUMO_Energy_ev 3.16

PM7_COSMO_Area_square_ang 176.4

PM7_COSMO_Volue_cubic_ang 174.14

PM7_Electron_Affinity_ev -3.16

PM7_Ionization_Energy_ev 5.168

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -1.004

PM7_Electronigativity_ev 1.004

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 0.12103938520653218

OPENEYE_Name 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)[O-]

Canonical_SMILES OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1/fC7H5O5/q-1

InChI_3D 1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,12,8,9/E:(1,2)(4,5)(8,9)(11,12)/F:m/E:m/rA:17nCCCCCCCO-OOOOHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s7;d7;s4;s5;s6;s1;s2;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;.866,-1.5,0;-.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI16918;ChEBI115197_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16918.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16918.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16918.sdf

Formula	C₇H₅O₅
MW	169.11
InChIKey	LNTHITQWFMADLM-DQICHWJJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.5016
PSA	97.99
MR	39.4703
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.38942
PM7_Total_Energy_ev	-2405.397
PM7_Electronic_Energy_ev	-10948.46211
PM7_Dipole_Debye	10.36383
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.168
PM7_LUMO_Energy_ev	3.16
PM7_COSMO_Area_square_ang	176.4
PM7_COSMO_Volue_cubic_ang	174.14
PM7_Electron_Affinity_ev	-3.16
PM7_Ionization_Energy_ev	5.168
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-1.004
PM7_Electronigativity_ev	1.004
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	0.12103938520653218
OPENEYE_Name	3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1/fC7H5O5/q-1
InChI_3D	1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,12,8,9/E:(1,2)(4,5)(8,9)(11,12)/F:m/E:m/rA:17nCCCCCCCO-OOOOHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s7;d7;s4;s5;s6;s1;s2;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;.866,-1.5,0;-.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI16918;ChEBI115197_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16918.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16918.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16918.sdf