CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15927 (12660)

Formula C₇H₁₄O₂

MW 130.19

InChIKey PGMYKACGEOXYJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 6

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 2.02

logP 1.7397

PSA 26.3

MR 37.048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.13967

PM7_Total_Energy_ev -1640.349

PM7_Electronic_Energy_ev -7793.76745

PM7_Dipole_Debye 2.1914

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.815

PM7_LUMO_Energy_ev 1.016

PM7_COSMO_Area_square_ang 192.36

PM7_COSMO_Volue_cubic_ang 182.6

PM7_Electron_Affinity_ev -1.016

PM7_Ionization_Energy_ev 10.815

PM7_Energy_Gap_ev 11.831

PM7_Global_Hardness_ev 5.9155

PM7_Global_Softness_ev 0.1690474178006931

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.478875

PM7_Electrophilicity_ev 2.029000105654636

OPENEYE_Name pentyl acetate

SMILES C(=O)(C)OCCCCC

Canonical_SMILES CCCCCOC(=O)C

InChI 1/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3

InChI_3D 1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3

AuxInfo 1/0/N:3,2,4,5,6,7,1,8,9/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.5,-.866,0;-5.5,.866,0;-4.5,.866,0;-3.5,.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.5,1.366,0;-5.5,.366,0;-6,.866,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates DB15927

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15927.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15927.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15927.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	PGMYKACGEOXYJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	6
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	2.02
logP	1.7397
PSA	26.3
MR	37.048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.13967
PM7_Total_Energy_ev	-1640.349
PM7_Electronic_Energy_ev	-7793.76745
PM7_Dipole_Debye	2.1914
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.815
PM7_LUMO_Energy_ev	1.016
PM7_COSMO_Area_square_ang	192.36
PM7_COSMO_Volue_cubic_ang	182.6
PM7_Electron_Affinity_ev	-1.016
PM7_Ionization_Energy_ev	10.815
PM7_Energy_Gap_ev	11.831
PM7_Global_Hardness_ev	5.9155
PM7_Global_Softness_ev	0.1690474178006931
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.478875
PM7_Electrophilicity_ev	2.029000105654636
OPENEYE_Name	pentyl acetate
SMILES	C(=O)(C)OCCCCC
Canonical_SMILES	CCCCCOC(=O)C
InChI	1/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
InChI_3D	1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
AuxInfo	1/0/N:3,2,4,5,6,7,1,8,9/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.5,-.866,0;-5.5,.866,0;-4.5,.866,0;-3.5,.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.5,1.366,0;-5.5,.366,0;-6,.866,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	DB15927
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15927.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15927.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15927.sdf