CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178413_s0 (94547)

Formula C₁₁H₂₂O₃

MW 202.29

InChIKey MNRBGFKCVTVNBA-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.5726

PSA 57.53

MR 57.9246

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.80892

PM7_Total_Energy_ev -2535.52378

PM7_Electronic_Energy_ev -14823.04059

PM7_Dipole_Debye 2.07266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.882

PM7_LUMO_Energy_ev 0.391

PM7_COSMO_Area_square_ang 275.17

PM7_COSMO_Volue_cubic_ang 278.43

PM7_Electron_Affinity_ev -0.391

PM7_Ionization_Energy_ev 10.882

PM7_Energy_Gap_ev 11.273

PM7_Global_Hardness_ev 5.6365

PM7_Global_Softness_ev 0.17741506253880954

PM7_Chemical_Potential_ev -5.2455

PM7_Electronigativity_ev 5.2455

PM7_Back_Donation_Energy_ev -1.409125

PM7_Electrophilicity_ev 2.440811696087998

OPENEYE_Name (2~{S})-2-hydroxyundecanoic acid

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

Canonical_SMILES CCCCCCCCC[C@@H](C(=O)O)O

InChI 1/C11H22O3/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10,12H,2-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H22O3/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10,12H,2-9H2,1H3,(H,13,14)/t10-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,1,14,12,13/E:(13,14)/F:2,3,4,5,6,7,8,9,10,11,1,14,13,12/rA:36cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;d1;s1;s11;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;/rC:;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.25,-9.0933,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;.799,-1.116,0;

Duplicates ChEBI178413_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178413_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178413_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178413_s0.sdf

Formula	C₁₁H₂₂O₃
MW	202.29
InChIKey	MNRBGFKCVTVNBA-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.5726
PSA	57.53
MR	57.9246
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.80892
PM7_Total_Energy_ev	-2535.52378
PM7_Electronic_Energy_ev	-14823.04059
PM7_Dipole_Debye	2.07266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.882
PM7_LUMO_Energy_ev	0.391
PM7_COSMO_Area_square_ang	275.17
PM7_COSMO_Volue_cubic_ang	278.43
PM7_Electron_Affinity_ev	-0.391
PM7_Ionization_Energy_ev	10.882
PM7_Energy_Gap_ev	11.273
PM7_Global_Hardness_ev	5.6365
PM7_Global_Softness_ev	0.17741506253880954
PM7_Chemical_Potential_ev	-5.2455
PM7_Electronigativity_ev	5.2455
PM7_Back_Donation_Energy_ev	-1.409125
PM7_Electrophilicity_ev	2.440811696087998
OPENEYE_Name	(2~{S})-2-hydroxyundecanoic acid
SMILES	C(=O)(C(CCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCC[C@@H](C(=O)O)O
InChI	1/C11H22O3/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10,12H,2-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H22O3/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h10,12H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,1,14,12,13/E:(13,14)/F:2,3,4,5,6,7,8,9,10,11,1,14,13,12/rA:36cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;d1;s1;s11;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;/rC:;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.25,-9.0933,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;.799,-1.116,0;
Duplicates	ChEBI178413_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178413_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178413_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178413_s0.sdf