CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179558_s0 (95530)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey MGQFXJXUQLOUMY-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 4

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 3.23

logP 2.7659

PSA 26.3

MR 51.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.42313

PM7_Total_Energy_ev -2090.04607

PM7_Electronic_Energy_ev -12055.69233

PM7_Dipole_Debye 1.80555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.713

PM7_LUMO_Energy_ev 1.051

PM7_COSMO_Area_square_ang 242.57

PM7_COSMO_Volue_cubic_ang 247.4

PM7_Electron_Affinity_ev -1.051

PM7_Ionization_Energy_ev 10.713

PM7_Energy_Gap_ev 11.764

PM7_Global_Hardness_ev 5.882

PM7_Global_Softness_ev 0.17001020061203673

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.4705

PM7_Electrophilicity_ev 1.9838967188031282

OPENEYE_Name methyl (4~{R})-4-methyloctanoate

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

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

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

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

AuxInfo 1/0/N:2,3,4,6,8,9,7,5,10,1,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s8;s3s7s9;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-3.5,-6.0622,0;-2.366,-2.0981,0;0,1.7321,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;

Duplicates ChEBI179558_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179558_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179558_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179558_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	MGQFXJXUQLOUMY-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	4
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	3.23
logP	2.7659
PSA	26.3
MR	51.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.42313
PM7_Total_Energy_ev	-2090.04607
PM7_Electronic_Energy_ev	-12055.69233
PM7_Dipole_Debye	1.80555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.713
PM7_LUMO_Energy_ev	1.051
PM7_COSMO_Area_square_ang	242.57
PM7_COSMO_Volue_cubic_ang	247.4
PM7_Electron_Affinity_ev	-1.051
PM7_Ionization_Energy_ev	10.713
PM7_Energy_Gap_ev	11.764
PM7_Global_Hardness_ev	5.882
PM7_Global_Softness_ev	0.17001020061203673
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.4705
PM7_Electrophilicity_ev	1.9838967188031282
OPENEYE_Name	methyl (4~{R})-4-methyloctanoate
SMILES	C(=O)(CCC(C)CCCC)OC
Canonical_SMILES	CCCC[C@H](CCC(=O)OC)C
InChI	1/C10H20O2/c1-4-5-6-9(2)7-8-10(11)12-3/h9H,4-8H2,1-3H3
InChI_3D	1S/C10H20O2/c1-4-5-6-9(2)7-8-10(11)12-3/h9H,4-8H2,1-3H3/t9-/m1/s1
AuxInfo	1/0/N:2,3,4,6,8,9,7,5,10,1,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s8;s3s7s9;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-3.5,-6.0622,0;-2.366,-2.0981,0;0,1.7321,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;
Duplicates	ChEBI179558_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179558_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179558_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179558_s0.sdf