CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179551_s0 (95524)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey PWKJMPFEQOHBAC-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.0676

PSA 37.3

MR 51.9558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.80101

PM7_Total_Energy_ev -2090.37957

PM7_Electronic_Energy_ev -12400.73119

PM7_Dipole_Debye 1.74145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.939

PM7_LUMO_Energy_ev 0.885

PM7_COSMO_Area_square_ang 233.58

PM7_COSMO_Volue_cubic_ang 247.85

PM7_Electron_Affinity_ev -0.885

PM7_Ionization_Energy_ev 10.939

PM7_Energy_Gap_ev 11.824

PM7_Global_Hardness_ev 5.912

PM7_Global_Softness_ev 0.16914749661705006

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -1.478

PM7_Electrophilicity_ev 2.1372402740189447

OPENEYE_Name (4~{R})-4-ethyloctanoic acid

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

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

InChI 1/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/f/h11H

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

AuxInfo 1/1/N:2,3,5,6,8,9,7,4,10,1,11,12/E:(11,12)/F:2,3,5,6,8,9,7,4,10,1,12,11/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s8;s6s7s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;-3.5,-6.0622,0;-3.2321,-1.5981,0;-.5,-.866,0;-3,-5.1962,0;-2.366,-2.0981,0;-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;-3.4821,-2.0311,0;-2.9821,-1.1651,0;-3.6651,-1.3481,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-.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;-.25,1.299,0;

Duplicates ChEBI179551_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179551_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179551_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179551_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	PWKJMPFEQOHBAC-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.0676
PSA	37.3
MR	51.9558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.80101
PM7_Total_Energy_ev	-2090.37957
PM7_Electronic_Energy_ev	-12400.73119
PM7_Dipole_Debye	1.74145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.939
PM7_LUMO_Energy_ev	0.885
PM7_COSMO_Area_square_ang	233.58
PM7_COSMO_Volue_cubic_ang	247.85
PM7_Electron_Affinity_ev	-0.885
PM7_Ionization_Energy_ev	10.939
PM7_Energy_Gap_ev	11.824
PM7_Global_Hardness_ev	5.912
PM7_Global_Softness_ev	0.16914749661705006
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-1.478
PM7_Electrophilicity_ev	2.1372402740189447
OPENEYE_Name	(4~{R})-4-ethyloctanoic acid
SMILES	C(=O)(CCC(CC)CCCC)O
Canonical_SMILES	CCCC[C@H](CCC(=O)O)CC
InChI	1/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/t9-/m1/s1
AuxInfo	1/1/N:2,3,5,6,8,9,7,4,10,1,11,12/E:(11,12)/F:2,3,5,6,8,9,7,4,10,1,12,11/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s8;s6s7s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;-3.5,-6.0622,0;-3.2321,-1.5981,0;-.5,-.866,0;-3,-5.1962,0;-2.366,-2.0981,0;-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;-3.4821,-2.0311,0;-2.9821,-1.1651,0;-3.6651,-1.3481,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-.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;-.25,1.299,0;
Duplicates	ChEBI179551_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179551_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179551_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179551_s0.sdf