CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23285 (7412)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey HZNKOKJSWBRPRJ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

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 1.72

logP 2.6196

PSA 37.3

MR 51.0078

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.1644

PM7_Total_Energy_ev -2035.03767

PM7_Electronic_Energy_ev -11601.59164

PM7_Dipole_Debye 1.50556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 218.87

PM7_COSMO_Volue_cubic_ang 234.94

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 9.654

PM7_Global_Hardness_ev 4.827

PM7_Global_Softness_ev 0.20716801325875284

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.20675

PM7_Electrophilicity_ev 2.5885644292521235

OPENEYE_Name (~{Z})-2,6-dimethyl-5-methylene-hept-2-enoic acid

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

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

InChI 1/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/b9-6-

AuxInfo 1/1/N:7,8,1,6,9,2,10,4,3,5,11,12/E:(1,2)(11,12)/F:7,8,1,6,9,2,10,4,3,5,12,11/E:(1,2)/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;w2;d1;s3;s3;;;s2s4;s4s7s8;d5;s5;s1;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;/rC:;2,1.7321,0;1.5,2.5981,0;1,0,0;.5,2.5981,0;2,3.4641,0;.634,-1.366,0;2.366,-.366,0;1.5,.866,0;1.5,-.866,0;0,3.4641,0;0,1.7321,0;-.25,-.433,0;-.25,.433,0;2.5,1.7321,0;1.567,3.7141,0;2.433,3.2141,0;2.25,3.8971,0;.384,-.933,0;.201,-1.616,0;.884,-1.799,0;2.616,-.799,0;2.116,.067,0;2.799,-.116,0;1.933,.616,0;1.067,1.116,0;1.75,-1.299,0;-.5,1.7321,0;

Duplicates ChEBI23285;ChEBI27050;ChEBI36153

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23285.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23285.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23285.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	HZNKOKJSWBRPRJ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
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	1.72
logP	2.6196
PSA	37.3
MR	51.0078
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.1644
PM7_Total_Energy_ev	-2035.03767
PM7_Electronic_Energy_ev	-11601.59164
PM7_Dipole_Debye	1.50556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	218.87
PM7_COSMO_Volue_cubic_ang	234.94
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	9.654
PM7_Global_Hardness_ev	4.827
PM7_Global_Softness_ev	0.20716801325875284
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.20675
PM7_Electrophilicity_ev	2.5885644292521235
OPENEYE_Name	(~{Z})-2,6-dimethyl-5-methylene-hept-2-enoic acid
SMILES	C=C(CC=C(C(=O)O)C)C(C)C
Canonical_SMILES	C=C(C(C)C)C/C=C(C(=O)O)/C
InChI	1/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/b9-6-
AuxInfo	1/1/N:7,8,1,6,9,2,10,4,3,5,11,12/E:(1,2)(11,12)/F:7,8,1,6,9,2,10,4,3,5,12,11/E:(1,2)/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;w2;d1;s3;s3;;;s2s4;s4s7s8;d5;s5;s1;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;/rC:;2,1.7321,0;1.5,2.5981,0;1,0,0;.5,2.5981,0;2,3.4641,0;.634,-1.366,0;2.366,-.366,0;1.5,.866,0;1.5,-.866,0;0,3.4641,0;0,1.7321,0;-.25,-.433,0;-.25,.433,0;2.5,1.7321,0;1.567,3.7141,0;2.433,3.2141,0;2.25,3.8971,0;.384,-.933,0;.201,-1.616,0;.884,-1.799,0;2.616,-.799,0;2.116,.067,0;2.799,-.116,0;1.933,.616,0;1.067,1.116,0;1.75,-1.299,0;-.5,1.7321,0;
Duplicates	ChEBI23285;ChEBI27050;ChEBI36153
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23285.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23285.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23285.sdf