CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37157_t0 (12018)

Formula C₁₀H₁₈O₃

MW 186.25

InChIKey YXTHWTPUTHTODU-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.3907

PSA 54.37

MR 52.1558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.95857

PM7_Total_Energy_ev -2358.54207

PM7_Electronic_Energy_ev -12861.87515

PM7_Dipole_Debye 3.0981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.483

PM7_LUMO_Energy_ev 0.289

PM7_COSMO_Area_square_ang 251.37

PM7_COSMO_Volue_cubic_ang 252.09

PM7_Electron_Affinity_ev -0.289

PM7_Ionization_Energy_ev 10.483

PM7_Energy_Gap_ev 10.772

PM7_Global_Hardness_ev 5.386

PM7_Global_Softness_ev 0.18566654288897141

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -1.3465

PM7_Electrophilicity_ev 2.411753527664315

OPENEYE_Name 3-oxodecanoic acid

SMILES C(=O)(CC(=O)O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)CC(=O)O

InChI 1/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)

AuxInfo 1/1/N:3,6,8,10,9,7,5,4,1,2,11,12,13/E:(12,13)/F:3,6,8,10,9,7,5,4,1,2,11,13,12/rA:31nCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7;s8s9;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-1,-1.7321,0;-3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-.75,-3.0311,0;

Duplicates ChEBI37157_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37157_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37157_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37157_t0.sdf

Formula	C₁₀H₁₈O₃
MW	186.25
InChIKey	YXTHWTPUTHTODU-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.3907
PSA	54.37
MR	52.1558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.95857
PM7_Total_Energy_ev	-2358.54207
PM7_Electronic_Energy_ev	-12861.87515
PM7_Dipole_Debye	3.0981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.483
PM7_LUMO_Energy_ev	0.289
PM7_COSMO_Area_square_ang	251.37
PM7_COSMO_Volue_cubic_ang	252.09
PM7_Electron_Affinity_ev	-0.289
PM7_Ionization_Energy_ev	10.483
PM7_Energy_Gap_ev	10.772
PM7_Global_Hardness_ev	5.386
PM7_Global_Softness_ev	0.18566654288897141
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-1.3465
PM7_Electrophilicity_ev	2.411753527664315
OPENEYE_Name	3-oxodecanoic acid
SMILES	C(=O)(CC(=O)O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)CC(=O)O
InChI	1/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)
AuxInfo	1/1/N:3,6,8,10,9,7,5,4,1,2,11,12,13/E:(12,13)/F:3,6,8,10,9,7,5,4,1,2,11,13,12/rA:31nCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7;s8s9;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-1,-1.7321,0;-3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-.75,-3.0311,0;
Duplicates	ChEBI37157_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37157_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37157_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37157_t0.sdf