CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07718 (7192)

Formula C₉H₈O₄

MW 180.16

InChIKey KKADPXVIOXHVKN-XWKXFZRBNA-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 -0.27

logP 0.5884

PSA 74.6

MR 45.0168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.06454

PM7_Total_Energy_ev -2394.3735

PM7_Electronic_Energy_ev -11707.27604

PM7_Dipole_Debye 1.4279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 204.51

PM7_COSMO_Volue_cubic_ang 206.77

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 3.0540014420247203

OPENEYE_Name 3-(4-hydroxyphenyl)-2-oxo-propanoic acid

SMILES c1cc(ccc1CC(=O)C(=O)O)O

Canonical_SMILES Oc1ccc(cc1)CC(=O)C(=O)O

InChI 1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,12,10,11,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,9,5,6,7,8,12,10,13,11/E:(1,2)(3,4)/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-.866,-2.5,0;0,-1,0;.866,-2.5,0;-1.7321,-2,0;0,3.0104,0;-.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;-1.299,-3.75,0;

Duplicates DB07718

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07718.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07718.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07718.sdf

Formula	C₉H₈O₄
MW	180.16
InChIKey	KKADPXVIOXHVKN-XWKXFZRBNA-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	-0.27
logP	0.5884
PSA	74.6
MR	45.0168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.06454
PM7_Total_Energy_ev	-2394.3735
PM7_Electronic_Energy_ev	-11707.27604
PM7_Dipole_Debye	1.4279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	204.51
PM7_COSMO_Volue_cubic_ang	206.77
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	3.0540014420247203
OPENEYE_Name	3-(4-hydroxyphenyl)-2-oxo-propanoic acid
SMILES	c1cc(ccc1CC(=O)C(=O)O)O
Canonical_SMILES	Oc1ccc(cc1)CC(=O)C(=O)O
InChI	1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,12,10,11,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,9,5,6,7,8,12,10,13,11/E:(1,2)(3,4)/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-.866,-2.5,0;0,-1,0;.866,-2.5,0;-1.7321,-2,0;0,3.0104,0;-.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;-1.299,-3.75,0;
Duplicates	DB07718
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07718.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07718.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07718.sdf