CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02279 (2544)

Formula C₈H₆O₃

MW 150.13

InChIKey FAQJJMHZNSSFSM-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 0.9539

PSA 54.37

MR 38.4083

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.85724

PM7_Total_Energy_ev -1948.99984

PM7_Electronic_Energy_ev -8880.09282

PM7_Dipole_Debye 3.02544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.371

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 174.35

PM7_COSMO_Volue_cubic_ang 172.23

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 10.371

PM7_Energy_Gap_ev 9.203

PM7_Global_Hardness_ev 4.6015

PM7_Global_Softness_ev 0.21732043898728676

PM7_Chemical_Potential_ev -5.7695

PM7_Electronigativity_ev 5.7695

PM7_Back_Donation_Energy_ev -1.150375

PM7_Electrophilicity_ev 3.616986879278496

OPENEYE_Name 2-oxo-2-phenyl-acetic acid

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

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

InChI 1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/f/h10H

InChI_3D 1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(10,11)/F:1,2,3,4,5,6,7,8,9,11,10/E:(2,3)(4,5)/rA:17nCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;d8;s8;s1;s2;s3;s4;s5;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,3.0104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.7604,0;

Duplicates DB02279

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02279.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02279.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02279.sdf

Formula	C₈H₆O₃
MW	150.13
InChIKey	FAQJJMHZNSSFSM-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	0.9539
PSA	54.37
MR	38.4083
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.85724
PM7_Total_Energy_ev	-1948.99984
PM7_Electronic_Energy_ev	-8880.09282
PM7_Dipole_Debye	3.02544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.371
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	174.35
PM7_COSMO_Volue_cubic_ang	172.23
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	10.371
PM7_Energy_Gap_ev	9.203
PM7_Global_Hardness_ev	4.6015
PM7_Global_Softness_ev	0.21732043898728676
PM7_Chemical_Potential_ev	-5.7695
PM7_Electronigativity_ev	5.7695
PM7_Back_Donation_Energy_ev	-1.150375
PM7_Electrophilicity_ev	3.616986879278496
OPENEYE_Name	2-oxo-2-phenyl-acetic acid
SMILES	c1ccc(cc1)C(=O)C(=O)O
Canonical_SMILES	O=C(c1ccccc1)C(=O)O
InChI	1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/f/h10H
InChI_3D	1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(10,11)/F:1,2,3,4,5,6,7,8,9,11,10/E:(2,3)(4,5)/rA:17nCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;d8;s8;s1;s2;s3;s4;s5;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,3.0104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.7604,0;
Duplicates	DB02279
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02279.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02279.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02279.sdf