CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179159 (95204)

Formula C₁₀H₂₀O₃

MW 188.27

InChIKey NUOMIZNYSYMUJI-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 9

Unbranched_Chain 7

Chiral_Centers 1

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 2.35

logP 1.8808

PSA 46.53

MR 52.6308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.63506

PM7_Total_Energy_ev -2385.54601

PM7_Electronic_Energy_ev -13439.11625

PM7_Dipole_Debye 3.45499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.624

PM7_LUMO_Energy_ev 0.762

PM7_COSMO_Area_square_ang 258.11

PM7_COSMO_Volue_cubic_ang 257.13

PM7_Electron_Affinity_ev -0.762

PM7_Ionization_Energy_ev 10.624

PM7_Energy_Gap_ev 11.386

PM7_Global_Hardness_ev 5.693

PM7_Global_Softness_ev 0.17565431231336728

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -1.42325

PM7_Electrophilicity_ev 2.1354963112594416

OPENEYE_Name hexyl (3~{R})-3-hydroxybutanoate

SMILES C(=O)(CC(C)O)OCCCCCC

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

InChI 1/C10H20O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h9,11H,3-8H2,1-2H3

InChI_3D 1S/C10H20O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h9,11H,3-8H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:2,3,5,6,7,8,9,4,10,1,12,11,13/rA:33cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s7;s8;s3s4;d1;s10;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;2.5,6.0622,0;-1.5,-2.5981,0;-.5,-.866,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-1,-1.7321,0;1,0,0;-1.866,-1.2321,0;-.5,.866,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-2.299,-1.4821,0;

Duplicates ChEBI179159

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179159.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179159.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179159.sdf

Formula	C₁₀H₂₀O₃
MW	188.27
InChIKey	NUOMIZNYSYMUJI-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	9
Unbranched_Chain	7
Chiral_Centers	1
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	2.35
logP	1.8808
PSA	46.53
MR	52.6308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.63506
PM7_Total_Energy_ev	-2385.54601
PM7_Electronic_Energy_ev	-13439.11625
PM7_Dipole_Debye	3.45499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.624
PM7_LUMO_Energy_ev	0.762
PM7_COSMO_Area_square_ang	258.11
PM7_COSMO_Volue_cubic_ang	257.13
PM7_Electron_Affinity_ev	-0.762
PM7_Ionization_Energy_ev	10.624
PM7_Energy_Gap_ev	11.386
PM7_Global_Hardness_ev	5.693
PM7_Global_Softness_ev	0.17565431231336728
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-1.42325
PM7_Electrophilicity_ev	2.1354963112594416
OPENEYE_Name	hexyl (3~{R})-3-hydroxybutanoate
SMILES	C(=O)(CC(C)O)OCCCCCC
Canonical_SMILES	CCCCCCOC(=O)C[C@H](O)C
InChI	1/C10H20O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h9,11H,3-8H2,1-2H3
InChI_3D	1S/C10H20O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h9,11H,3-8H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:2,3,5,6,7,8,9,4,10,1,12,11,13/rA:33cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s7;s8;s3s4;d1;s10;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;2.5,6.0622,0;-1.5,-2.5981,0;-.5,-.866,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-1,-1.7321,0;1,0,0;-1.866,-1.2321,0;-.5,.866,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-2.299,-1.4821,0;
Duplicates	ChEBI179159
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179159.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179159.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179159.sdf