CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179995_s0 (95911)

Formula C₇H₁₄O₂

MW 130.19

InChIKey ZTULNMNIVVMLIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

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 1.91

logP 1.5956

PSA 26.3

MR 37.048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.39877

PM7_Total_Energy_ev -1640.20318

PM7_Electronic_Energy_ev -8247.19689

PM7_Dipole_Debye 2.23797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.545

PM7_LUMO_Energy_ev 1.048

PM7_COSMO_Area_square_ang 184.43

PM7_COSMO_Volue_cubic_ang 183.95

PM7_Electron_Affinity_ev -1.048

PM7_Ionization_Energy_ev 10.545

PM7_Energy_Gap_ev 11.593

PM7_Global_Hardness_ev 5.7965

PM7_Global_Softness_ev 0.17251789873199344

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.449125

PM7_Electrophilicity_ev 1.9449885491244716

OPENEYE_Name methyl (2~{R})-2-methylpentanoate

SMILES C(=O)(C(C)CCC)OC

Canonical_SMILES CCC[C@H](C(=O)OC)C

InChI 1/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3

InChI_3D 1S/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3/t6-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,1,8,9/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s2;s5;s1s3s6;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-3.0981,.634,0;.366,-1.366,0;0,1.7321,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;

Duplicates ChEBI179995_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179995_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179995_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179995_s0.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	ZTULNMNIVVMLIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
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	1.91
logP	1.5956
PSA	26.3
MR	37.048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.39877
PM7_Total_Energy_ev	-1640.20318
PM7_Electronic_Energy_ev	-8247.19689
PM7_Dipole_Debye	2.23797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.545
PM7_LUMO_Energy_ev	1.048
PM7_COSMO_Area_square_ang	184.43
PM7_COSMO_Volue_cubic_ang	183.95
PM7_Electron_Affinity_ev	-1.048
PM7_Ionization_Energy_ev	10.545
PM7_Energy_Gap_ev	11.593
PM7_Global_Hardness_ev	5.7965
PM7_Global_Softness_ev	0.17251789873199344
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.449125
PM7_Electrophilicity_ev	1.9449885491244716
OPENEYE_Name	methyl (2~{R})-2-methylpentanoate
SMILES	C(=O)(C(C)CCC)OC
Canonical_SMILES	CCC[C@H](C(=O)OC)C
InChI	1/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3
InChI_3D	1S/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3/t6-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,1,8,9/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s2;s5;s1s3s6;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-3.0981,.634,0;.366,-1.366,0;0,1.7321,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;
Duplicates	ChEBI179995_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179995_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179995_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179995_s0.sdf