CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39452 (12764)

Formula C₁₁H₂₀O₂

MW 184.28

InChIKey QDRSJFZQMOOSAF-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 9

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.3778

PSA 37.3

MR 56.2888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.10624

PM7_Total_Energy_ev -2212.79882

PM7_Electronic_Energy_ev -12236.06233

PM7_Dipole_Debye 1.85387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev 0.799

PM7_COSMO_Area_square_ang 265.52

PM7_COSMO_Volue_cubic_ang 263.99

PM7_Electron_Affinity_ev -0.799

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 10.467

PM7_Global_Hardness_ev 5.2335

PM7_Global_Softness_ev 0.19107671730199674

PM7_Chemical_Potential_ev -4.4345

PM7_Electronigativity_ev 4.4345

PM7_Back_Donation_Energy_ev -1.308375

PM7_Electrophilicity_ev 1.878741783701156

OPENEYE_Name (~{E})-undec-9-enoic acid

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

Canonical_SMILES C/C=C/CCCCCCCC(=O)O

InChI 1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2+

AuxInfo 1/1/N:4,1,2,5,7,9,11,10,8,6,3,12,13/E:(12,13)/F:4,1,2,5,7,9,11,10,8,6,3,13,12/rA:33nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s5;s6;s7;s8;s9s10;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;-.5,-.866,0;3.5,-7.7942,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;3,-8.6603,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;4.75,-8.2272,0;

Duplicates ChEBI39452;ChEBI39453;ChEBI39454

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39452.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39452.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39452.sdf

Formula	C₁₁H₂₀O₂
MW	184.28
InChIKey	QDRSJFZQMOOSAF-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	9
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.3778
PSA	37.3
MR	56.2888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.10624
PM7_Total_Energy_ev	-2212.79882
PM7_Electronic_Energy_ev	-12236.06233
PM7_Dipole_Debye	1.85387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	0.799
PM7_COSMO_Area_square_ang	265.52
PM7_COSMO_Volue_cubic_ang	263.99
PM7_Electron_Affinity_ev	-0.799
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	10.467
PM7_Global_Hardness_ev	5.2335
PM7_Global_Softness_ev	0.19107671730199674
PM7_Chemical_Potential_ev	-4.4345
PM7_Electronigativity_ev	4.4345
PM7_Back_Donation_Energy_ev	-1.308375
PM7_Electrophilicity_ev	1.878741783701156
OPENEYE_Name	(~{E})-undec-9-enoic acid
SMILES	C(=CCCCCCCCC(=O)O)C
Canonical_SMILES	C/C=C/CCCCCCCC(=O)O
InChI	1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2+
AuxInfo	1/1/N:4,1,2,5,7,9,11,10,8,6,3,12,13/E:(12,13)/F:4,1,2,5,7,9,11,10,8,6,3,13,12/rA:33nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s5;s6;s7;s8;s9s10;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;-.5,-.866,0;3.5,-7.7942,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;3,-8.6603,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;4.75,-8.2272,0;
Duplicates	ChEBI39452;ChEBI39453;ChEBI39454
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39452.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39452.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39452.sdf