CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191897 (105617)

Formula C₁₁H₂₀O₂

MW 184.28

InChIKey DRIWYILTZPGTFU-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 -119.70815

PM7_Total_Energy_ev -2212.77905

PM7_Electronic_Energy_ev -12290.1243

PM7_Dipole_Debye 1.9842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.773

PM7_LUMO_Energy_ev 0.794

PM7_COSMO_Area_square_ang 265.49

PM7_COSMO_Volue_cubic_ang 264.49

PM7_Electron_Affinity_ev -0.794

PM7_Ionization_Energy_ev 9.773

PM7_Energy_Gap_ev 10.567

PM7_Global_Hardness_ev 5.2835

PM7_Global_Softness_ev 0.18926847733509983

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.320875

PM7_Electrophilicity_ev 1.9074108308886155

OPENEYE_Name (~{E})-undec-6-enoic acid

SMILES C(=CCCCCC(=O)O)CCCC

Canonical_SMILES CCCC/C=C/CCCCC(=O)O

InChI 1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h5-6H,2-4,7-10H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h5-6H,2-4,7-10H2,1H3,(H,12,13)/b6-5+

AuxInfo 1/1/N:4,8,9,5,1,2,6,10,11,7,3,12,13/E:(12,13)/F:4,8,9,5,1,2,6,10,11,7,3,13,12/rA:33nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s8;s6;s7s10;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,-5.1962,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-6.0622,0;3,-5.1962,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;3.25,-5.6292,0;

Duplicates ChEBI191897

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191897.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191897.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191897.sdf

Formula	C₁₁H₂₀O₂
MW	184.28
InChIKey	DRIWYILTZPGTFU-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	-119.70815
PM7_Total_Energy_ev	-2212.77905
PM7_Electronic_Energy_ev	-12290.1243
PM7_Dipole_Debye	1.9842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.773
PM7_LUMO_Energy_ev	0.794
PM7_COSMO_Area_square_ang	265.49
PM7_COSMO_Volue_cubic_ang	264.49
PM7_Electron_Affinity_ev	-0.794
PM7_Ionization_Energy_ev	9.773
PM7_Energy_Gap_ev	10.567
PM7_Global_Hardness_ev	5.2835
PM7_Global_Softness_ev	0.18926847733509983
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.320875
PM7_Electrophilicity_ev	1.9074108308886155
OPENEYE_Name	(~{E})-undec-6-enoic acid
SMILES	C(=CCCCCC(=O)O)CCCC
Canonical_SMILES	CCCC/C=C/CCCCC(=O)O
InChI	1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h5-6H,2-4,7-10H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h5-6H,2-4,7-10H2,1H3,(H,12,13)/b6-5+
AuxInfo	1/1/N:4,8,9,5,1,2,6,10,11,7,3,12,13/E:(12,13)/F:4,8,9,5,1,2,6,10,11,7,3,13,12/rA:33nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s8;s6;s7s10;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,-5.1962,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-6.0622,0;3,-5.1962,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;3.25,-5.6292,0;
Duplicates	ChEBI191897
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191897.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191897.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191897.sdf