CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01702 (1934)

Formula C₈H₈O₄

MW 168.15

InChIKey CFFZDZCDUFSOFZ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

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 -0.5

logP 0.7249

PSA 77.76

MR 42.0328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.59767

PM7_Total_Energy_ev -2271.9516

PM7_Electronic_Energy_ev -10881.49354

PM7_Dipole_Debye 2.75564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 189.9

PM7_COSMO_Volue_cubic_ang 190.49

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.68

PM7_Global_Hardness_ev 4.34

PM7_Global_Softness_ev 0.2304147465437788

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.085

PM7_Electrophilicity_ev 2.470755875576037

OPENEYE_Name 2-(3,4-dihydroxyphenyl)acetic acid

SMILES c1cc(c(cc1CC(=O)O)O)O

Canonical_SMILES OC(=O)Cc1ccc(c(c1)O)O

InChI 1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H

InChI_3D 1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,10,11,9,12/E:(11,12)/F:1,2,3,8,4,5,6,7,10,11,12,9/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;d7;s5;s6;s7;s1;s2;s3;s8;s8;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;3.4648,-.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;3.8975,-.2569,0;

Duplicates DB01702

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01702.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01702.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01702.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	CFFZDZCDUFSOFZ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
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	-0.5
logP	0.7249
PSA	77.76
MR	42.0328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.59767
PM7_Total_Energy_ev	-2271.9516
PM7_Electronic_Energy_ev	-10881.49354
PM7_Dipole_Debye	2.75564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	189.9
PM7_COSMO_Volue_cubic_ang	190.49
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.68
PM7_Global_Hardness_ev	4.34
PM7_Global_Softness_ev	0.2304147465437788
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.085
PM7_Electrophilicity_ev	2.470755875576037
OPENEYE_Name	2-(3,4-dihydroxyphenyl)acetic acid
SMILES	c1cc(c(cc1CC(=O)O)O)O
Canonical_SMILES	OC(=O)Cc1ccc(c(c1)O)O
InChI	1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H
InChI_3D	1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,10,11,9,12/E:(11,12)/F:1,2,3,8,4,5,6,7,10,11,12,9/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;d7;s5;s6;s7;s1;s2;s3;s8;s8;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;3.4648,-.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;3.8975,-.2569,0;
Duplicates	DB01702
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01702.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01702.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01702.sdf