CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179393_s0 (95392)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey XKEQSJOQGALSAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.6869

PSA 37.3

MR 56.3528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.74172

PM7_Total_Energy_ev -2239.99758

PM7_Electronic_Energy_ev -13083.98487

PM7_Dipole_Debye 3.43956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev 0.898

PM7_COSMO_Area_square_ang 267.13

PM7_COSMO_Volue_cubic_ang 269.5

PM7_Electron_Affinity_ev -0.898

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 10.833

PM7_Global_Hardness_ev 5.4165

PM7_Global_Softness_ev 0.18462106526354657

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -1.354125

PM7_Electrophilicity_ev 1.8846895827563925

OPENEYE_Name (2~{R})-2-hydroxyundecan-6-one

SMILES C(=O)(CCCCC)CCCC(C)O

Canonical_SMILES CCCCCC(=O)CCC[C@H](O)C

InChI 1/C11H22O2/c1-3-4-5-8-11(13)9-6-7-10(2)12/h10,12H,3-9H2,1-2H3

InChI_3D 1S/C11H22O2/c1-3-4-5-8-11(13)9-6-7-10(2)12/h10,12H,3-9H2,1-2H3/t10-/m1/s1

AuxInfo 1/0/N:2,3,6,9,7,8,10,4,5,11,1,13,12/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s4;s5;s6s7;s8;s3s10;d1;s11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;-2.5,-4.3301,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-2,-3.4641,0;-1,-1.7321,0;-1,1.7321,0;-1.5,-2.5981,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-1.134,3.9641,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.134,4.4641,0;

Duplicates ChEBI179393_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179393_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179393_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179393_s0.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	XKEQSJOQGALSAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.6869
PSA	37.3
MR	56.3528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.74172
PM7_Total_Energy_ev	-2239.99758
PM7_Electronic_Energy_ev	-13083.98487
PM7_Dipole_Debye	3.43956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	0.898
PM7_COSMO_Area_square_ang	267.13
PM7_COSMO_Volue_cubic_ang	269.5
PM7_Electron_Affinity_ev	-0.898
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	10.833
PM7_Global_Hardness_ev	5.4165
PM7_Global_Softness_ev	0.18462106526354657
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-1.354125
PM7_Electrophilicity_ev	1.8846895827563925
OPENEYE_Name	(2~{R})-2-hydroxyundecan-6-one
SMILES	C(=O)(CCCCC)CCCC(C)O
Canonical_SMILES	CCCCCC(=O)CCC[C@H](O)C
InChI	1/C11H22O2/c1-3-4-5-8-11(13)9-6-7-10(2)12/h10,12H,3-9H2,1-2H3
InChI_3D	1S/C11H22O2/c1-3-4-5-8-11(13)9-6-7-10(2)12/h10,12H,3-9H2,1-2H3/t10-/m1/s1
AuxInfo	1/0/N:2,3,6,9,7,8,10,4,5,11,1,13,12/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s4;s5;s6s7;s8;s3s10;d1;s11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;-2.5,-4.3301,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-2,-3.4641,0;-1,-1.7321,0;-1,1.7321,0;-1.5,-2.5981,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-1.134,3.9641,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.134,4.4641,0;
Duplicates	ChEBI179393_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179393_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179393_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179393_s0.sdf