CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192722 (106276)

Formula C₁₀H₂₀O₃

MW 188.27

InChIKey CODXQVBTPQLAGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.1433

PSA 46.53

MR 53.0408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.95763

PM7_Total_Energy_ev -2382.70414

PM7_Electronic_Energy_ev -13007.19329

PM7_Dipole_Debye 2.82297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.892

PM7_LUMO_Energy_ev -0.346

PM7_COSMO_Area_square_ang 261.3

PM7_COSMO_Volue_cubic_ang 259.8

PM7_Electron_Affinity_ev 0.346

PM7_Ionization_Energy_ev 10.892

PM7_Energy_Gap_ev 10.546

PM7_Global_Hardness_ev 5.273

PM7_Global_Softness_ev 0.18964536317087047

PM7_Chemical_Potential_ev -5.619

PM7_Electronigativity_ev 5.619

PM7_Back_Donation_Energy_ev -1.31825

PM7_Electrophilicity_ev 2.993851792148682

OPENEYE_Name decaneperoxoic acid

SMILES C(=O)(CCCCCCCCC)OO

Canonical_SMILES CCCCCCCCCC(=O)OO

InChI 1/C10H20O3/c1-2-3-4-5-6-7-8-9-10(11)13-12/h12H,2-9H2,1H3

InChI_3D 1S/C10H20O3/c1-2-3-4-5-6-7-8-9-10(11)13-12/h12H,2-9H2,1H3

AuxInfo 1/0/N:2,4,6,8,10,9,7,5,3,1,11,12,13/rA:33nCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;d1;;s1s12;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/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;0,1.7321,0;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.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;-1.933,-2.3481,0;-1.067,-2.8481,0;-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;-.25,2.1651,0;

Duplicates ChEBI192722

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192722.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192722.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192722.sdf

Formula	C₁₀H₂₀O₃
MW	188.27
InChIKey	CODXQVBTPQLAGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.1433
PSA	46.53
MR	53.0408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.95763
PM7_Total_Energy_ev	-2382.70414
PM7_Electronic_Energy_ev	-13007.19329
PM7_Dipole_Debye	2.82297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.892
PM7_LUMO_Energy_ev	-0.346
PM7_COSMO_Area_square_ang	261.3
PM7_COSMO_Volue_cubic_ang	259.8
PM7_Electron_Affinity_ev	0.346
PM7_Ionization_Energy_ev	10.892
PM7_Energy_Gap_ev	10.546
PM7_Global_Hardness_ev	5.273
PM7_Global_Softness_ev	0.18964536317087047
PM7_Chemical_Potential_ev	-5.619
PM7_Electronigativity_ev	5.619
PM7_Back_Donation_Energy_ev	-1.31825
PM7_Electrophilicity_ev	2.993851792148682
OPENEYE_Name	decaneperoxoic acid
SMILES	C(=O)(CCCCCCCCC)OO
Canonical_SMILES	CCCCCCCCCC(=O)OO
InChI	1/C10H20O3/c1-2-3-4-5-6-7-8-9-10(11)13-12/h12H,2-9H2,1H3
InChI_3D	1S/C10H20O3/c1-2-3-4-5-6-7-8-9-10(11)13-12/h12H,2-9H2,1H3
AuxInfo	1/0/N:2,4,6,8,10,9,7,5,3,1,11,12,13/rA:33nCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;d1;;s1s12;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/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;0,1.7321,0;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.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;-1.933,-2.3481,0;-1.067,-2.8481,0;-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;-.25,2.1651,0;
Duplicates	ChEBI192722
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192722.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192722.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192722.sdf