CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36204 (11760)

Formula C₁₂H₂₃O₃

MW 215.31

InChIKey ZDHCZVWCTKTBRY-VRYFLJOINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 13

Unbranched_Chain 12

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 3.52

logP 2.9643

PSA 57.53

MR 62.7316

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.68323

PM7_Total_Energy_ev -2673.39314

PM7_Electronic_Energy_ev -15299.06299

PM7_Dipole_Debye 33.37156

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.334

PM7_LUMO_Energy_ev 3.939

PM7_COSMO_Area_square_ang 299.47

PM7_COSMO_Volue_cubic_ang 302.48

PM7_Electron_Affinity_ev -3.939

PM7_Ionization_Energy_ev 4.334

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -0.1975

PM7_Electronigativity_ev 0.1975

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 0.004714885772996494

OPENEYE_Name 12-hydroxydodecanoate

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

Canonical_SMILES OCCCCCCCCCCCC(=O)O

InChI 1/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1/fC12H23O3/q-1

InChI_3D 1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)

AuxInfo 1/1/N:7,6,8,5,9,4,10,3,11,2,12,1,15,13,14/E:(14,15)/F:m/E:m/rA:38nCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1;d1;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/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,-8.6603,0;-5.5,-9.5263,0;-.5,.866,0;1,0,0;-6,-10.3923,0;-.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;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.75,-10.8253,0;

Duplicates ChEBI36204

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36204.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36204.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36204.sdf

Formula	C₁₂H₂₃O₃
MW	215.31
InChIKey	ZDHCZVWCTKTBRY-VRYFLJOINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	13
Unbranched_Chain	12
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	3.52
logP	2.9643
PSA	57.53
MR	62.7316
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.68323
PM7_Total_Energy_ev	-2673.39314
PM7_Electronic_Energy_ev	-15299.06299
PM7_Dipole_Debye	33.37156
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.334
PM7_LUMO_Energy_ev	3.939
PM7_COSMO_Area_square_ang	299.47
PM7_COSMO_Volue_cubic_ang	302.48
PM7_Electron_Affinity_ev	-3.939
PM7_Ionization_Energy_ev	4.334
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-0.1975
PM7_Electronigativity_ev	0.1975
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	0.004714885772996494
OPENEYE_Name	12-hydroxydodecanoate
SMILES	C(=O)(CCCCCCCCCCCO)[O-]
Canonical_SMILES	OCCCCCCCCCCCC(=O)O
InChI	1/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1/fC12H23O3/q-1
InChI_3D	1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
AuxInfo	1/1/N:7,6,8,5,9,4,10,3,11,2,12,1,15,13,14/E:(14,15)/F:m/E:m/rA:38nCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1;d1;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/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,-8.6603,0;-5.5,-9.5263,0;-.5,.866,0;1,0,0;-6,-10.3923,0;-.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;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.75,-10.8253,0;
Duplicates	ChEBI36204
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36204.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36204.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36204.sdf