CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31727 (9722)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey XINCECQTMHSORG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 3

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 2.89

logP 2.6218

PSA 26.3

MR 51.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.76785

PM7_Total_Energy_ev -2090.2435

PM7_Electronic_Energy_ev -12132.66324

PM7_Dipole_Debye 2.05307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.623

PM7_LUMO_Energy_ev 1.136

PM7_COSMO_Area_square_ang 242.72

PM7_COSMO_Volue_cubic_ang 248.22

PM7_Electron_Affinity_ev -1.136

PM7_Ionization_Energy_ev 10.623

PM7_Energy_Gap_ev 11.759

PM7_Global_Hardness_ev 5.8795

PM7_Global_Softness_ev 0.1700824900076537

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.469875

PM7_Electrophilicity_ev 1.9134953865124587

OPENEYE_Name isopentyl 3-methylbutanoate

SMILES C(=O)(CC(C)C)OCCC(C)C

Canonical_SMILES CC(CCOC(=O)CC(C)C)C

InChI 1/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3

InChI_3D 1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3

AuxInfo 1/0/N:4,5,2,3,7,8,6,10,9,1,11,12/E:(1,2)(3,4)/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s2s3s6;s4s5s7;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-3.5,1.866,0;-4.5,.866,0;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;-1,-1.7321,0;-3.5,.866,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.567,-1.9821,0;-3.5,.366,0;

Duplicates ChEBI31727

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31727.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31727.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31727.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	XINCECQTMHSORG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	3
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	2.89
logP	2.6218
PSA	26.3
MR	51.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.76785
PM7_Total_Energy_ev	-2090.2435
PM7_Electronic_Energy_ev	-12132.66324
PM7_Dipole_Debye	2.05307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.623
PM7_LUMO_Energy_ev	1.136
PM7_COSMO_Area_square_ang	242.72
PM7_COSMO_Volue_cubic_ang	248.22
PM7_Electron_Affinity_ev	-1.136
PM7_Ionization_Energy_ev	10.623
PM7_Energy_Gap_ev	11.759
PM7_Global_Hardness_ev	5.8795
PM7_Global_Softness_ev	0.1700824900076537
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.469875
PM7_Electrophilicity_ev	1.9134953865124587
OPENEYE_Name	isopentyl 3-methylbutanoate
SMILES	C(=O)(CC(C)C)OCCC(C)C
Canonical_SMILES	CC(CCOC(=O)CC(C)C)C
InChI	1/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
InChI_3D	1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
AuxInfo	1/0/N:4,5,2,3,7,8,6,10,9,1,11,12/E:(1,2)(3,4)/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s2s3s6;s4s5s7;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-3.5,1.866,0;-4.5,.866,0;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;-1,-1.7321,0;-3.5,.866,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.567,-1.9821,0;-3.5,.366,0;
Duplicates	ChEBI31727
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31727.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31727.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31727.sdf