CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179160_s0 (95205)

Formula C₁₀H₂₀O₃

MW 188.27

InChIKey BUAGALXJUKFYCZ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 5

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 1.86

logP 2.1825

PSA 57.53

MR 53.1176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.94714

PM7_Total_Energy_ev -2385.75962

PM7_Electronic_Energy_ev -13265.70822

PM7_Dipole_Debye 3.02353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.51

PM7_LUMO_Energy_ev 0.824

PM7_COSMO_Area_square_ang 256.7

PM7_COSMO_Volue_cubic_ang 259.48

PM7_Electron_Affinity_ev -0.824

PM7_Ionization_Energy_ev 10.51

PM7_Energy_Gap_ev 11.334

PM7_Global_Hardness_ev 5.667

PM7_Global_Softness_ev 0.1764602082230457

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.41675

PM7_Electrophilicity_ev 2.0694061231692253

OPENEYE_Name (7~{R})-7-hydroxydecanoic acid

SMILES C(=O)(CCCCCC(CCC)O)O

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

InChI 1/C10H20O3/c1-2-6-9(11)7-4-3-5-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/f/h12H

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

AuxInfo 1/1/N:2,4,6,7,5,8,9,3,10,1,13,11,12/E:(12,13)/F:2,4,6,7,5,8,9,3,10,1,13,12,11/rA:33cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s4;s7;s8s9;d1;s1;s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-3.866,-4.6962,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.933,-.616,0;-.067,-1.116,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-.25,1.299,0;-4.299,-4.9462,0;

Duplicates ChEBI179160_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179160_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179160_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179160_s0.sdf

Formula	C₁₀H₂₀O₃
MW	188.27
InChIKey	BUAGALXJUKFYCZ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	5
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	1.86
logP	2.1825
PSA	57.53
MR	53.1176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.94714
PM7_Total_Energy_ev	-2385.75962
PM7_Electronic_Energy_ev	-13265.70822
PM7_Dipole_Debye	3.02353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.51
PM7_LUMO_Energy_ev	0.824
PM7_COSMO_Area_square_ang	256.7
PM7_COSMO_Volue_cubic_ang	259.48
PM7_Electron_Affinity_ev	-0.824
PM7_Ionization_Energy_ev	10.51
PM7_Energy_Gap_ev	11.334
PM7_Global_Hardness_ev	5.667
PM7_Global_Softness_ev	0.1764602082230457
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.41675
PM7_Electrophilicity_ev	2.0694061231692253
OPENEYE_Name	(7~{R})-7-hydroxydecanoic acid
SMILES	C(=O)(CCCCCC(CCC)O)O
Canonical_SMILES	CCC[C@H](CCCCCC(=O)O)O
InChI	1/C10H20O3/c1-2-6-9(11)7-4-3-5-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H20O3/c1-2-6-9(11)7-4-3-5-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m1/s1
AuxInfo	1/1/N:2,4,6,7,5,8,9,3,10,1,13,11,12/E:(12,13)/F:2,4,6,7,5,8,9,3,10,1,13,12,11/rA:33cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s4;s7;s8s9;d1;s1;s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-3.866,-4.6962,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.933,-.616,0;-.067,-1.116,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-.25,1.299,0;-4.299,-4.9462,0;
Duplicates	ChEBI179160_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179160_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179160_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179160_s0.sdf