CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02531 (2806)

Formula C₄H₈O₂

MW 88.11

InChIKey KQNPFQTWMSNSAP-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 0.727

PSA 37.3

MR 23.1138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.87793

PM7_Total_Energy_ev -1190.75673

PM7_Electronic_Energy_ev -4518.80547

PM7_Dipole_Debye 1.93908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.969

PM7_LUMO_Energy_ev 0.829

PM7_COSMO_Area_square_ang 127.15

PM7_COSMO_Volue_cubic_ang 117.09

PM7_Electron_Affinity_ev -0.829

PM7_Ionization_Energy_ev 10.969

PM7_Energy_Gap_ev 11.798

PM7_Global_Hardness_ev 5.899

PM7_Global_Softness_ev 0.16952025767079165

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.47475

PM7_Electrophilicity_ev 2.178750635700966

OPENEYE_Name 2-methylpropanoic acid

SMILES C(=O)(C(C)C)O

Canonical_SMILES CC(C(=O)O)C

InChI 1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/f/h5H

InChI_3D 1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

AuxInfo 1/1/N:2,3,4,1,5,6/E:(1,2)(5,6)/F:2,3,4,1,6,5/E:(1,2)/rA:14nCCCCOOHHHHHHHH/rB:;;s1s2s3;d1;s1;s2;s2;s2;s3;s3;s3;s4;s6;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates DB02531

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02531.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02531.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02531.sdf

Formula	C₄H₈O₂
MW	88.11
InChIKey	KQNPFQTWMSNSAP-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	0.727
PSA	37.3
MR	23.1138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.87793
PM7_Total_Energy_ev	-1190.75673
PM7_Electronic_Energy_ev	-4518.80547
PM7_Dipole_Debye	1.93908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.969
PM7_LUMO_Energy_ev	0.829
PM7_COSMO_Area_square_ang	127.15
PM7_COSMO_Volue_cubic_ang	117.09
PM7_Electron_Affinity_ev	-0.829
PM7_Ionization_Energy_ev	10.969
PM7_Energy_Gap_ev	11.798
PM7_Global_Hardness_ev	5.899
PM7_Global_Softness_ev	0.16952025767079165
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.47475
PM7_Electrophilicity_ev	2.178750635700966
OPENEYE_Name	2-methylpropanoic acid
SMILES	C(=O)(C(C)C)O
Canonical_SMILES	CC(C(=O)O)C
InChI	1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/f/h5H
InChI_3D	1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
AuxInfo	1/1/N:2,3,4,1,5,6/E:(1,2)(5,6)/F:2,3,4,1,6,5/E:(1,2)/rA:14nCCCCOOHHHHHHHH/rB:;;s1s2s3;d1;s1;s2;s2;s2;s3;s3;s3;s4;s6;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	DB02531
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02531.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02531.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02531.sdf