CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179931_s0 (95852)

Formula C₈H₁₆O₂

MW 144.21

InChIKey TXAWGHYFBQBVNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

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 2.14

logP 1.9857

PSA 26.3

MR 41.855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.51409

PM7_Total_Energy_ev -1790.2665

PM7_Electronic_Energy_ev -9397.22973

PM7_Dipole_Debye 1.98262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.653

PM7_LUMO_Energy_ev 1.107

PM7_COSMO_Area_square_ang 204.86

PM7_COSMO_Volue_cubic_ang 202.95

PM7_Electron_Affinity_ev -1.107

PM7_Ionization_Energy_ev 10.653

PM7_Energy_Gap_ev 11.76

PM7_Global_Hardness_ev 5.88

PM7_Global_Softness_ev 0.17006802721088435

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.47

PM7_Electrophilicity_ev 1.9372048469387755

OPENEYE_Name ethyl (3~{R})-3-methylpentanoate

SMILES C(=O)(CC(C)CC)OCC

Canonical_SMILES CCOC(=O)C[C@@H](CC)C

InChI 1/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3

InChI_3D 1S/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3/t7-/m1/s1

AuxInfo 1/0/N:2,3,4,6,7,5,8,1,9,10/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4s5s6;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-2,-3.4641,0;-2.5,.866,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1.5,.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.5,1.366,0;-1.5,.366,0;-1.433,-1.4821,0;

Duplicates ChEBI179931_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179931_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179931_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179931_s0.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	TXAWGHYFBQBVNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
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	2.14
logP	1.9857
PSA	26.3
MR	41.855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.51409
PM7_Total_Energy_ev	-1790.2665
PM7_Electronic_Energy_ev	-9397.22973
PM7_Dipole_Debye	1.98262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.653
PM7_LUMO_Energy_ev	1.107
PM7_COSMO_Area_square_ang	204.86
PM7_COSMO_Volue_cubic_ang	202.95
PM7_Electron_Affinity_ev	-1.107
PM7_Ionization_Energy_ev	10.653
PM7_Energy_Gap_ev	11.76
PM7_Global_Hardness_ev	5.88
PM7_Global_Softness_ev	0.17006802721088435
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.47
PM7_Electrophilicity_ev	1.9372048469387755
OPENEYE_Name	ethyl (3~{R})-3-methylpentanoate
SMILES	C(=O)(CC(C)CC)OCC
Canonical_SMILES	CCOC(=O)C[C@@H](CC)C
InChI	1/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3
InChI_3D	1S/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3/t7-/m1/s1
AuxInfo	1/0/N:2,3,4,6,7,5,8,1,9,10/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4s5s6;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-2,-3.4641,0;-2.5,.866,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1.5,.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.5,1.366,0;-1.5,.366,0;-1.433,-1.4821,0;
Duplicates	ChEBI179931_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179931_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179931_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179931_s0.sdf