CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179383 (95382)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey WRFZKAGPPQGDDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 9

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 3.86

logP 3.3001

PSA 26.3

MR 56.276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.38147

PM7_Total_Energy_ev -2240.16116

PM7_Electronic_Energy_ev -13011.8468

PM7_Dipole_Debye 1.98081

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.683

PM7_LUMO_Energy_ev 1.079

PM7_COSMO_Area_square_ang 271.01

PM7_COSMO_Volue_cubic_ang 267.31

PM7_Electron_Affinity_ev -1.079

PM7_Ionization_Energy_ev 10.683

PM7_Energy_Gap_ev 11.762

PM7_Global_Hardness_ev 5.881

PM7_Global_Softness_ev 0.17003910899506886

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.47025

PM7_Electrophilicity_ev 1.960483251147764

OPENEYE_Name pentyl hexanoate

SMILES C(=O)(CCCCC)OCCCCC

Canonical_SMILES CCCCCOC(=O)CCCCC

InChI 1/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3

InChI_3D 1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3

AuxInfo 1/0/N:2,3,5,6,8,9,7,10,4,11,1,12,13/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;s9;s10;d1;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-2.5,-4.3301,0;-5.5,.866,0;-.5,-.866,0;-2,-3.4641,0;-4.5,.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-3.5,.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-5.5,1.366,0;-5.5,.366,0;-6,.866,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.5,1.366,0;-4.5,.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-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 ChEBI179383

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179383.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179383.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179383.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	WRFZKAGPPQGDDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	9
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	3.86
logP	3.3001
PSA	26.3
MR	56.276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.38147
PM7_Total_Energy_ev	-2240.16116
PM7_Electronic_Energy_ev	-13011.8468
PM7_Dipole_Debye	1.98081
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.683
PM7_LUMO_Energy_ev	1.079
PM7_COSMO_Area_square_ang	271.01
PM7_COSMO_Volue_cubic_ang	267.31
PM7_Electron_Affinity_ev	-1.079
PM7_Ionization_Energy_ev	10.683
PM7_Energy_Gap_ev	11.762
PM7_Global_Hardness_ev	5.881
PM7_Global_Softness_ev	0.17003910899506886
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.47025
PM7_Electrophilicity_ev	1.960483251147764
OPENEYE_Name	pentyl hexanoate
SMILES	C(=O)(CCCCC)OCCCCC
Canonical_SMILES	CCCCCOC(=O)CCCCC
InChI	1/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3
InChI_3D	1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3
AuxInfo	1/0/N:2,3,5,6,8,9,7,10,4,11,1,12,13/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;s9;s10;d1;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-2.5,-4.3301,0;-5.5,.866,0;-.5,-.866,0;-2,-3.4641,0;-4.5,.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-3.5,.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-5.5,1.366,0;-5.5,.366,0;-6,.866,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.5,1.366,0;-4.5,.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-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	ChEBI179383
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179383.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179383.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179383.sdf