CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11305 (4800)

Formula C₁₀H₁₉O₃

MW 187.26

InChIKey YJCJVMMDTBEITC-FBOPFPKQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.1841

PSA 57.53

MR 53.1176

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.79038

PM7_Total_Energy_ev -2373.47589

PM7_Electronic_Energy_ev -12610.09987

PM7_Dipole_Debye 27.57032

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.34

PM7_LUMO_Energy_ev 4.162

PM7_COSMO_Area_square_ang 259.2

PM7_COSMO_Volue_cubic_ang 257.89

PM7_Electron_Affinity_ev -4.162

PM7_Ionization_Energy_ev 4.34

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -0.089

PM7_Electronigativity_ev 0.089

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 0.0009316631380851565

OPENEYE_Name 10-hydroxydecanoate

SMILES C(=O)(CCCCCCCCCO)[O-]

Canonical_SMILES OCCCCCCCCCC(=O)O

InChI 1/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1/fC10H19O3/q-1

InChI_3D 1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)

AuxInfo 1/1/N:6,5,7,4,8,3,9,2,10,1,13,11,12/E:(12,13)/F:m/E:m/rA:32nCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s1;d1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-.5,.866,0;1,0,0;-5,-8.6603,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-9.0933,0;

Duplicates ChEBI11305

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11305.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11305.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11305.sdf

Formula	C₁₀H₁₉O₃
MW	187.26
InChIKey	YJCJVMMDTBEITC-FBOPFPKQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.1841
PSA	57.53
MR	53.1176
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.79038
PM7_Total_Energy_ev	-2373.47589
PM7_Electronic_Energy_ev	-12610.09987
PM7_Dipole_Debye	27.57032
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.34
PM7_LUMO_Energy_ev	4.162
PM7_COSMO_Area_square_ang	259.2
PM7_COSMO_Volue_cubic_ang	257.89
PM7_Electron_Affinity_ev	-4.162
PM7_Ionization_Energy_ev	4.34
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-0.089
PM7_Electronigativity_ev	0.089
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	0.0009316631380851565
OPENEYE_Name	10-hydroxydecanoate
SMILES	C(=O)(CCCCCCCCCO)[O-]
Canonical_SMILES	OCCCCCCCCCC(=O)O
InChI	1/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1/fC10H19O3/q-1
InChI_3D	1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)
AuxInfo	1/1/N:6,5,7,4,8,3,9,2,10,1,13,11,12/E:(12,13)/F:m/E:m/rA:32nCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s1;d1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-.5,.866,0;1,0,0;-5,-8.6603,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-9.0933,0;
Duplicates	ChEBI11305
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11305.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11305.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11305.sdf