CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179559_s0 (95531)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey NYSADWJQUICPEE-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 7

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 3.13

logP 2.7659

PSA 26.3

MR 51.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.08955

PM7_Total_Energy_ev -2090.16382

PM7_Electronic_Energy_ev -12053.65133

PM7_Dipole_Debye 1.95419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.688

PM7_LUMO_Energy_ev 1.079

PM7_COSMO_Area_square_ang 244.85

PM7_COSMO_Volue_cubic_ang 246.67

PM7_Electron_Affinity_ev -1.079

PM7_Ionization_Energy_ev 10.688

PM7_Energy_Gap_ev 11.767

PM7_Global_Hardness_ev 5.8835

PM7_Global_Softness_ev 0.16996685646298973

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -1.470875

PM7_Electrophilicity_ev 1.9616911914676638

OPENEYE_Name ethyl (4~{R})-4-methylheptanoate

SMILES C(=O)(CCC(C)CCC)OCC

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

InChI 1/C10H20O2/c1-4-6-9(3)7-8-10(11)12-5-2/h9H,4-8H2,1-3H3

InChI_3D 1S/C10H20O2/c1-4-6-9(3)7-8-10(11)12-5-2/h9H,4-8H2,1-3H3/t9-/m1/s1

AuxInfo 1/0/N:2,3,4,6,9,8,7,5,10,1,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s3;s4s7s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-3,-5.1962,0;-2.5,.866,0;-.634,-3.0981,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,.866,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.5,1.366,0;-1.5,.366,0;-1.933,-2.3481,0;

Duplicates ChEBI179559_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179559_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179559_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179559_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	NYSADWJQUICPEE-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	7
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	3.13
logP	2.7659
PSA	26.3
MR	51.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.08955
PM7_Total_Energy_ev	-2090.16382
PM7_Electronic_Energy_ev	-12053.65133
PM7_Dipole_Debye	1.95419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.688
PM7_LUMO_Energy_ev	1.079
PM7_COSMO_Area_square_ang	244.85
PM7_COSMO_Volue_cubic_ang	246.67
PM7_Electron_Affinity_ev	-1.079
PM7_Ionization_Energy_ev	10.688
PM7_Energy_Gap_ev	11.767
PM7_Global_Hardness_ev	5.8835
PM7_Global_Softness_ev	0.16996685646298973
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-1.470875
PM7_Electrophilicity_ev	1.9616911914676638
OPENEYE_Name	ethyl (4~{R})-4-methylheptanoate
SMILES	C(=O)(CCC(C)CCC)OCC
Canonical_SMILES	CCC[C@H](CCC(=O)OCC)C
InChI	1/C10H20O2/c1-4-6-9(3)7-8-10(11)12-5-2/h9H,4-8H2,1-3H3
InChI_3D	1S/C10H20O2/c1-4-6-9(3)7-8-10(11)12-5-2/h9H,4-8H2,1-3H3/t9-/m1/s1
AuxInfo	1/0/N:2,3,4,6,9,8,7,5,10,1,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s3;s4s7s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-3,-5.1962,0;-2.5,.866,0;-.634,-3.0981,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,.866,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.5,1.366,0;-1.5,.366,0;-1.933,-2.3481,0;
Duplicates	ChEBI179559_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179559_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179559_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179559_s0.sdf