CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186739 (101236)

Formula C₁₁H₂₀O₂

MW 184.28

InChIKey NNARBTBSQBNUGJ-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 2.65

logP 3.3778

PSA 37.3

MR 56.2888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.17072

PM7_Total_Energy_ev -2212.69096

PM7_Electronic_Energy_ev -13316.85791

PM7_Dipole_Debye 1.66986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev 0.88

PM7_COSMO_Area_square_ang 245.62

PM7_COSMO_Volue_cubic_ang 269.26

PM7_Electron_Affinity_ev -0.88

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 10.411

PM7_Global_Hardness_ev 5.2055

PM7_Global_Softness_ev 0.19210450485063874

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -1.301375

PM7_Electrophilicity_ev 1.7971328642781674

OPENEYE_Name (~{E})-undec-7-enoic acid

SMILES C(=CCCCCCC(=O)O)CCC

Canonical_SMILES CCC/C=C/CCCCCC(=O)O

InChI 1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-5H,2-3,6-10H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-5H,2-3,6-10H2,1H3,(H,12,13)/b5-4+

AuxInfo 1/1/N:4,8,5,1,2,6,9,11,10,7,3,12,13/E:(12,13)/F:4,8,5,1,2,6,9,11,10,7,3,13,12/rA:33nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4s5;s6;s7;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;2.5,-6.0622,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;2,-5.1962,0;-1,1.7321,0;.5,-2.5981,0;1.5,-4.3301,0;1,-3.4641,0;2,-6.9282,0;3.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.067,-4.5801,0;1.933,-4.0801,0;1.433,-3.2141,0;.567,-3.7141,0;3.75,-6.4952,0;

Duplicates ChEBI186739

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186739.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186739.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186739.sdf

Formula	C₁₁H₂₀O₂
MW	184.28
InChIKey	NNARBTBSQBNUGJ-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	2.65
logP	3.3778
PSA	37.3
MR	56.2888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.17072
PM7_Total_Energy_ev	-2212.69096
PM7_Electronic_Energy_ev	-13316.85791
PM7_Dipole_Debye	1.66986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	0.88
PM7_COSMO_Area_square_ang	245.62
PM7_COSMO_Volue_cubic_ang	269.26
PM7_Electron_Affinity_ev	-0.88
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	10.411
PM7_Global_Hardness_ev	5.2055
PM7_Global_Softness_ev	0.19210450485063874
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-1.301375
PM7_Electrophilicity_ev	1.7971328642781674
OPENEYE_Name	(~{E})-undec-7-enoic acid
SMILES	C(=CCCCCCC(=O)O)CCC
Canonical_SMILES	CCC/C=C/CCCCCC(=O)O
InChI	1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-5H,2-3,6-10H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-5H,2-3,6-10H2,1H3,(H,12,13)/b5-4+
AuxInfo	1/1/N:4,8,5,1,2,6,9,11,10,7,3,12,13/E:(12,13)/F:4,8,5,1,2,6,9,11,10,7,3,13,12/rA:33nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4s5;s6;s7;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;2.5,-6.0622,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;2,-5.1962,0;-1,1.7321,0;.5,-2.5981,0;1.5,-4.3301,0;1,-3.4641,0;2,-6.9282,0;3.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.067,-4.5801,0;1.933,-4.0801,0;1.433,-3.2141,0;.567,-3.7141,0;3.75,-6.4952,0;
Duplicates	ChEBI186739
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186739.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186739.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186739.sdf