CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17130 (6159)

Formula C₁₀H₁₈O₃

MW 186.25

InChIKey FYURGFQVSMALOD-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 10

Unbranched_Chain 10

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 1.91

logP 2.3907

PSA 54.37

MR 52.1558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.44733

PM7_Total_Energy_ev -2358.26162

PM7_Electronic_Energy_ev -12651.84902

PM7_Dipole_Debye 3.50276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.155

PM7_LUMO_Energy_ev 0.598

PM7_COSMO_Area_square_ang 252.43

PM7_COSMO_Volue_cubic_ang 253.85

PM7_Electron_Affinity_ev -0.598

PM7_Ionization_Energy_ev 10.155

PM7_Energy_Gap_ev 10.753

PM7_Global_Hardness_ev 5.3765

PM7_Global_Softness_ev 0.18599460615642147

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.344125

PM7_Electrophilicity_ev 2.1235062075699807

OPENEYE_Name 10-oxodecanoic acid

SMILES C(=O)CCCCCCCCC(=O)O

Canonical_SMILES O=CCCCCCCCCC(=O)O

InChI 1/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)

AuxInfo 1/1/N:9,10,7,8,5,6,3,4,1,2,11,12,13/E:(12,13)/F:9,10,7,8,5,6,3,4,1,2,11,13,12/rA:31nCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;d1;d2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-5.5,-7.7942,0;-4,-8.6603,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.25,-9.0933,0;

Duplicates ChEBI17130

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17130.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17130.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17130.sdf

Formula	C₁₀H₁₈O₃
MW	186.25
InChIKey	FYURGFQVSMALOD-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	10
Unbranched_Chain	10
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	1.91
logP	2.3907
PSA	54.37
MR	52.1558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.44733
PM7_Total_Energy_ev	-2358.26162
PM7_Electronic_Energy_ev	-12651.84902
PM7_Dipole_Debye	3.50276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.155
PM7_LUMO_Energy_ev	0.598
PM7_COSMO_Area_square_ang	252.43
PM7_COSMO_Volue_cubic_ang	253.85
PM7_Electron_Affinity_ev	-0.598
PM7_Ionization_Energy_ev	10.155
PM7_Energy_Gap_ev	10.753
PM7_Global_Hardness_ev	5.3765
PM7_Global_Softness_ev	0.18599460615642147
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.344125
PM7_Electrophilicity_ev	2.1235062075699807
OPENEYE_Name	10-oxodecanoic acid
SMILES	C(=O)CCCCCCCCC(=O)O
Canonical_SMILES	O=CCCCCCCCCC(=O)O
InChI	1/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)
AuxInfo	1/1/N:9,10,7,8,5,6,3,4,1,2,11,12,13/E:(12,13)/F:9,10,7,8,5,6,3,4,1,2,11,13,12/rA:31nCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;d1;d2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-5.5,-7.7942,0;-4,-8.6603,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.25,-9.0933,0;
Duplicates	ChEBI17130
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17130.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17130.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17130.sdf