CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39449 (12763)

Formula C₁₁H₂₀O₂

MW 184.28

InChIKey IGBBVTAVILYDIO-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 3.47

logP 3.3778

PSA 37.3

MR 56.2888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.37406

PM7_Total_Energy_ev -2212.72424

PM7_Electronic_Energy_ev -12209.30469

PM7_Dipole_Debye 2.5478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.739

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 265.86

PM7_COSMO_Volue_cubic_ang 263.76

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 10.739

PM7_Energy_Gap_ev 10.455

PM7_Global_Hardness_ev 5.2275

PM7_Global_Softness_ev 0.1912960306073649

PM7_Chemical_Potential_ev -5.5115

PM7_Electronigativity_ev 5.5115

PM7_Back_Donation_Energy_ev -1.306875

PM7_Electrophilicity_ev 2.9054645863223336

OPENEYE_Name (~{E})-undec-2-enoic acid

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

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

InChI 1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+

AuxInfo 1/1/N:4,6,8,10,11,9,7,5,2,1,3,12,13/E:(12,13)/F:4,6,8,10,11,9,7,5,2,1,3,13,12/rA:33nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;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;-.5,.866,0;-8.5,-.866,0;-1.5,-.866,0;-7.5,-.866,0;-2.5,-.866,0;-6.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-.25,2.1651,0;

Duplicates ChEBI39449;ChEBI39450;ChEBI39451

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39449.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39449.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39449.sdf

Formula	C₁₁H₂₀O₂
MW	184.28
InChIKey	IGBBVTAVILYDIO-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	3.47
logP	3.3778
PSA	37.3
MR	56.2888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.37406
PM7_Total_Energy_ev	-2212.72424
PM7_Electronic_Energy_ev	-12209.30469
PM7_Dipole_Debye	2.5478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.739
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	265.86
PM7_COSMO_Volue_cubic_ang	263.76
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	10.739
PM7_Energy_Gap_ev	10.455
PM7_Global_Hardness_ev	5.2275
PM7_Global_Softness_ev	0.1912960306073649
PM7_Chemical_Potential_ev	-5.5115
PM7_Electronigativity_ev	5.5115
PM7_Back_Donation_Energy_ev	-1.306875
PM7_Electrophilicity_ev	2.9054645863223336
OPENEYE_Name	(~{E})-undec-2-enoic acid
SMILES	C(=CCCCCCCCC)C(=O)O
Canonical_SMILES	CCCCCCCC/C=C/C(=O)O
InChI	1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+
AuxInfo	1/1/N:4,6,8,10,11,9,7,5,2,1,3,12,13/E:(12,13)/F:4,6,8,10,11,9,7,5,2,1,3,13,12/rA:33nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;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;-.5,.866,0;-8.5,-.866,0;-1.5,-.866,0;-7.5,-.866,0;-2.5,-.866,0;-6.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-.25,2.1651,0;
Duplicates	ChEBI39449;ChEBI39450;ChEBI39451
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39449.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39449.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39449.sdf