CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03568 (3846)

Formula C₄H₈O₂

MW 88.11

InChIKey FERIUCNNQQJTOY-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 3

Unbranched_Chain 3

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 0.25

logP 0.8711

PSA 37.3

MR 23.1138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.81791

PM7_Total_Energy_ev -1190.75563

PM7_Electronic_Energy_ev -4407.01421

PM7_Dipole_Debye 1.90257

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.144

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 129.99

PM7_COSMO_Volue_cubic_ang 116.83

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 11.144

PM7_Energy_Gap_ev 11.947

PM7_Global_Hardness_ev 5.9735

PM7_Global_Softness_ev 0.16740604335816522

PM7_Chemical_Potential_ev -5.1705

PM7_Electronigativity_ev 5.1705

PM7_Back_Donation_Energy_ev -1.493375

PM7_Electrophilicity_ev 2.2377224617058675

OPENEYE_Name butyric acid

SMILES C(=O)(CCC)O

Canonical_SMILES CCCC(=O)O

InChI 1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H

InChI_3D 1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

AuxInfo 1/1/N:2,4,3,1,5,6/E:(5,6)/F:2,4,3,1,6,5/rA:14nCCCCOOHHHHHHHH/rB:;s1;s2s3;d1;s1;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;

Duplicates DB03568

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03568.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03568.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03568.sdf

Formula	C₄H₈O₂
MW	88.11
InChIKey	FERIUCNNQQJTOY-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	3
Unbranched_Chain	3
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	0.25
logP	0.8711
PSA	37.3
MR	23.1138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.81791
PM7_Total_Energy_ev	-1190.75563
PM7_Electronic_Energy_ev	-4407.01421
PM7_Dipole_Debye	1.90257
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.144
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	129.99
PM7_COSMO_Volue_cubic_ang	116.83
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	11.144
PM7_Energy_Gap_ev	11.947
PM7_Global_Hardness_ev	5.9735
PM7_Global_Softness_ev	0.16740604335816522
PM7_Chemical_Potential_ev	-5.1705
PM7_Electronigativity_ev	5.1705
PM7_Back_Donation_Energy_ev	-1.493375
PM7_Electrophilicity_ev	2.2377224617058675
OPENEYE_Name	butyric acid
SMILES	C(=O)(CCC)O
Canonical_SMILES	CCCC(=O)O
InChI	1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H
InChI_3D	1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
AuxInfo	1/1/N:2,4,3,1,5,6/E:(5,6)/F:2,4,3,1,6,5/rA:14nCCCCOOHHHHHHHH/rB:;s1;s2s3;d1;s1;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;
Duplicates	DB03568
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03568.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03568.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03568.sdf