CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180330 (96200)

Formula C₁₁H₂₀O₃

MW 200.28

InChIKey KUPZGNQJONLIRP-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.7808

PSA 54.37

MR 56.9628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.72836

PM7_Total_Energy_ev -2508.58793

PM7_Electronic_Energy_ev -13966.62075

PM7_Dipole_Debye 4.73578

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.03

PM7_LUMO_Energy_ev 0.785

PM7_COSMO_Area_square_ang 272.42

PM7_COSMO_Volue_cubic_ang 274.05

PM7_Electron_Affinity_ev -0.785

PM7_Ionization_Energy_ev 10.03

PM7_Energy_Gap_ev 10.815

PM7_Global_Hardness_ev 5.4075

PM7_Global_Softness_ev 0.18492834026814609

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -1.351875

PM7_Electrophilicity_ev 1.975728733240869

OPENEYE_Name 9-oxoundecanoic acid

SMILES C(=O)(CC)CCCCCCCC(=O)O

Canonical_SMILES CCC(=O)CCCCCCCC(=O)O

InChI 1/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2-9H2,1H3,(H,13,14)

AuxInfo 1/1/N:3,4,11,9,10,7,8,5,6,1,2,12,13,14/E:(13,14)/F:3,4,11,9,10,7,8,5,6,1,2,12,14,13/rA:34nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2;s5;s6;s7;s8;s9s10;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-4,6.9282,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-3.5,6.0622,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;1,0,0;-3.5,7.7942,0;-5,6.9282,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.25,7.3612,0;

Duplicates ChEBI180330

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180330.sdf

Formula	C₁₁H₂₀O₃
MW	200.28
InChIKey	KUPZGNQJONLIRP-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.7808
PSA	54.37
MR	56.9628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.72836
PM7_Total_Energy_ev	-2508.58793
PM7_Electronic_Energy_ev	-13966.62075
PM7_Dipole_Debye	4.73578
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.03
PM7_LUMO_Energy_ev	0.785
PM7_COSMO_Area_square_ang	272.42
PM7_COSMO_Volue_cubic_ang	274.05
PM7_Electron_Affinity_ev	-0.785
PM7_Ionization_Energy_ev	10.03
PM7_Energy_Gap_ev	10.815
PM7_Global_Hardness_ev	5.4075
PM7_Global_Softness_ev	0.18492834026814609
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-1.351875
PM7_Electrophilicity_ev	1.975728733240869
OPENEYE_Name	9-oxoundecanoic acid
SMILES	C(=O)(CC)CCCCCCCC(=O)O
Canonical_SMILES	CCC(=O)CCCCCCCC(=O)O
InChI	1/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2-9H2,1H3,(H,13,14)
AuxInfo	1/1/N:3,4,11,9,10,7,8,5,6,1,2,12,13,14/E:(13,14)/F:3,4,11,9,10,7,8,5,6,1,2,12,14,13/rA:34nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2;s5;s6;s7;s8;s9s10;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-4,6.9282,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-3.5,6.0622,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;1,0,0;-3.5,7.7942,0;-5,6.9282,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.25,7.3612,0;
Duplicates	ChEBI180330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180330.sdf