CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03766 (4049)

Formula C₃H₆O₂

MW 74.08

InChIKey XBDQKXXYIPTUBI-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 2

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 -0.24

logP 0.481

PSA 37.3

MR 18.3068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.70151

PM7_Total_Energy_ev -1040.78811

PM7_Electronic_Energy_ev -3417.79226

PM7_Dipole_Debye 1.82769

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.134

PM7_LUMO_Energy_ev 0.809

PM7_COSMO_Area_square_ang 109.83

PM7_COSMO_Volue_cubic_ang 94.67

PM7_Electron_Affinity_ev -0.809

PM7_Ionization_Energy_ev 11.134

PM7_Energy_Gap_ev 11.943

PM7_Global_Hardness_ev 5.9715

PM7_Global_Softness_ev 0.1674621116972285

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -1.492875

PM7_Electrophilicity_ev 2.231550385162857

OPENEYE_Name propionic acid

SMILES C(=O)(CC)O

Canonical_SMILES CCC(=O)O

InChI 1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H

InChI_3D 1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

AuxInfo 1/1/N:2,3,1,4,5/E:(4,5)/F:2,3,1,5,4/rA:11nCCCOOHHHHHH/rB:;s1s2;d1;s1;s2;s2;s2;s3;s3;s5;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;

Duplicates DB03766

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03766.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03766.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03766.sdf

Formula	C₃H₆O₂
MW	74.08
InChIKey	XBDQKXXYIPTUBI-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	2
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	-0.24
logP	0.481
PSA	37.3
MR	18.3068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.70151
PM7_Total_Energy_ev	-1040.78811
PM7_Electronic_Energy_ev	-3417.79226
PM7_Dipole_Debye	1.82769
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.134
PM7_LUMO_Energy_ev	0.809
PM7_COSMO_Area_square_ang	109.83
PM7_COSMO_Volue_cubic_ang	94.67
PM7_Electron_Affinity_ev	-0.809
PM7_Ionization_Energy_ev	11.134
PM7_Energy_Gap_ev	11.943
PM7_Global_Hardness_ev	5.9715
PM7_Global_Softness_ev	0.1674621116972285
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-1.492875
PM7_Electrophilicity_ev	2.231550385162857
OPENEYE_Name	propionic acid
SMILES	C(=O)(CC)O
Canonical_SMILES	CCC(=O)O
InChI	1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H
InChI_3D	1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
AuxInfo	1/1/N:2,3,1,4,5/E:(4,5)/F:2,3,1,5,4/rA:11nCCCOOHHHHHH/rB:;s1s2;d1;s1;s2;s2;s2;s3;s3;s5;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;
Duplicates	DB03766
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03766.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03766.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03766.sdf