CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04080 (4376)

Formula C₉H₈O₄

MW 180.16

InChIKey WWYDYZMNFQIYPT-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 0.9394

PSA 74.6

MR 44.5656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.98673

PM7_Total_Energy_ev -2394.90972

PM7_Electronic_Energy_ev -12226.20921

PM7_Dipole_Debye 2.37666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.054

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 198.73

PM7_COSMO_Volue_cubic_ang 206.78

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 10.054

PM7_Energy_Gap_ev 9.719

PM7_Global_Hardness_ev 4.8595

PM7_Global_Softness_ev 0.20578248791027884

PM7_Chemical_Potential_ev -5.1945

PM7_Electronigativity_ev 5.1945

PM7_Back_Donation_Energy_ev -1.214875

PM7_Electrophilicity_ev 2.7762969698528654

OPENEYE_Name 2-phenylpropanedioic acid

SMILES c1ccc(cc1)C(C(=O)O)C(=O)O

Canonical_SMILES OC(=O)C(c1ccccc1)C(=O)O

InChI 1/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,10,12,11,13/E:(2,3)(4,5)(8,9)(10,11,12,13)/gE:(1,2)/F:1,2,3,4,5,6,9,7,8,12,10,13,11/E:(2,3)(4,5)(8,9)(10,12)(11,13)/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;d7;d8;s7;s8;s1;s2;s3;s4;s5;s9;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;1,3.7604,0;0,3.7604,0;-.866,5.2604,0;1.5,2.8944,0;.866,5.2604,0;1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.7604,0;.866,5.7604,0;2,4.6264,0;

Duplicates DB04080

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04080.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04080.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04080.sdf

Formula	C₉H₈O₄
MW	180.16
InChIKey	WWYDYZMNFQIYPT-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	0.9394
PSA	74.6
MR	44.5656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.98673
PM7_Total_Energy_ev	-2394.90972
PM7_Electronic_Energy_ev	-12226.20921
PM7_Dipole_Debye	2.37666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.054
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	198.73
PM7_COSMO_Volue_cubic_ang	206.78
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	10.054
PM7_Energy_Gap_ev	9.719
PM7_Global_Hardness_ev	4.8595
PM7_Global_Softness_ev	0.20578248791027884
PM7_Chemical_Potential_ev	-5.1945
PM7_Electronigativity_ev	5.1945
PM7_Back_Donation_Energy_ev	-1.214875
PM7_Electrophilicity_ev	2.7762969698528654
OPENEYE_Name	2-phenylpropanedioic acid
SMILES	c1ccc(cc1)C(C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)C(c1ccccc1)C(=O)O
InChI	1/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,10,12,11,13/E:(2,3)(4,5)(8,9)(10,11,12,13)/gE:(1,2)/F:1,2,3,4,5,6,9,7,8,12,10,13,11/E:(2,3)(4,5)(8,9)(10,12)(11,13)/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;d7;d8;s7;s8;s1;s2;s3;s4;s5;s9;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;1,3.7604,0;0,3.7604,0;-.866,5.2604,0;1.5,2.8944,0;.866,5.2604,0;1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.7604,0;.866,5.7604,0;2,4.6264,0;
Duplicates	DB04080
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04080.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04080.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04080.sdf