CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01670 (1907)

Formula C₅H₁₀O₂

MW 102.13

InChIKey YKYONYBAUNKHLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 0.9595

PSA 26.3

MR 27.434

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.40781

PM7_Total_Energy_ev -1340.43721

PM7_Electronic_Energy_ev -5523.61143

PM7_Dipole_Debye 2.16271

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.826

PM7_LUMO_Energy_ev 1.015

PM7_COSMO_Area_square_ang 152.49

PM7_COSMO_Volue_cubic_ang 139.41

PM7_Electron_Affinity_ev -1.015

PM7_Ionization_Energy_ev 10.826

PM7_Energy_Gap_ev 11.841

PM7_Global_Hardness_ev 5.9205

PM7_Global_Softness_ev 0.16890465332319907

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.480125

PM7_Electrophilicity_ev 2.0322548982349464

OPENEYE_Name propyl acetate

SMILES C(=O)(C)OCCC

Canonical_SMILES CCCOC(=O)C

InChI 1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

InChI_3D 1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

AuxInfo 1/0/N:3,2,4,5,1,6,7/rA:17nCCCCCOOHHHHHHHHHH/rB:s1;;s3;s4;d1;s1s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates DB01670

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01670.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01670.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01670.sdf

Formula	C₅H₁₀O₂
MW	102.13
InChIKey	YKYONYBAUNKHLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	0.9595
PSA	26.3
MR	27.434
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.40781
PM7_Total_Energy_ev	-1340.43721
PM7_Electronic_Energy_ev	-5523.61143
PM7_Dipole_Debye	2.16271
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.826
PM7_LUMO_Energy_ev	1.015
PM7_COSMO_Area_square_ang	152.49
PM7_COSMO_Volue_cubic_ang	139.41
PM7_Electron_Affinity_ev	-1.015
PM7_Ionization_Energy_ev	10.826
PM7_Energy_Gap_ev	11.841
PM7_Global_Hardness_ev	5.9205
PM7_Global_Softness_ev	0.16890465332319907
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.480125
PM7_Electrophilicity_ev	2.0322548982349464
OPENEYE_Name	propyl acetate
SMILES	C(=O)(C)OCCC
Canonical_SMILES	CCCOC(=O)C
InChI	1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChI_3D	1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
AuxInfo	1/0/N:3,2,4,5,1,6,7/rA:17nCCCCCOOHHHHHHHHHH/rB:s1;;s3;s4;d1;s1s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	DB01670
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01670.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01670.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01670.sdf