CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180311_s0 (96186)

Formula C₈H₁₄O₂

MW 142.2

InChIKey DCELYZLYGOHVMN-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 1.48

logP 2.0634

PSA 37.3

MR 41.8678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.0671

PM7_Total_Energy_ev -1762.91894

PM7_Electronic_Energy_ev -9042.54727

PM7_Dipole_Debye 2.39572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.15

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 193.09

PM7_COSMO_Volue_cubic_ang 198.53

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 10.15

PM7_Energy_Gap_ev 10.057

PM7_Global_Hardness_ev 5.0285

PM7_Global_Softness_ev 0.19886646117132345

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -1.257125

PM7_Electrophilicity_ev 2.6081099980113356

OPENEYE_Name (~{E},4~{R})-2,4-dimethylhex-2-enoic acid

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

Canonical_SMILES CC[C@H](/C=C(/C(=O)O)C)C

InChI 1/C8H14O2/c1-4-6(2)5-7(3)8(9)10/h5-6H,4H2,1-3H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2/c1-4-6(2)5-7(3)8(9)10/h5-6H,4H2,1-3H3,(H,9,10)/b7-5+/t6-/m1/s1

AuxInfo 1/1/N:5,6,4,7,1,8,2,3,9,10/E:(9,10)/F:5,6,4,7,1,8,2,3,10,9/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s2;s2;;;s5;s1s6s7;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-1.5,2.5981,0;.366,1.366,0;-1,1.7321,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.75,3.0311,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;1.25,-2.1651,0;

Duplicates ChEBI180311_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180311_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180311_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180311_s0.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	DCELYZLYGOHVMN-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	1.48
logP	2.0634
PSA	37.3
MR	41.8678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.0671
PM7_Total_Energy_ev	-1762.91894
PM7_Electronic_Energy_ev	-9042.54727
PM7_Dipole_Debye	2.39572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.15
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	193.09
PM7_COSMO_Volue_cubic_ang	198.53
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	10.15
PM7_Energy_Gap_ev	10.057
PM7_Global_Hardness_ev	5.0285
PM7_Global_Softness_ev	0.19886646117132345
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-1.257125
PM7_Electrophilicity_ev	2.6081099980113356
OPENEYE_Name	(~{E},4~{R})-2,4-dimethylhex-2-enoic acid
SMILES	C(=C(C(=O)O)C)C(C)CC
Canonical_SMILES	CC[C@H](/C=C(/C(=O)O)C)C
InChI	1/C8H14O2/c1-4-6(2)5-7(3)8(9)10/h5-6H,4H2,1-3H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2/c1-4-6(2)5-7(3)8(9)10/h5-6H,4H2,1-3H3,(H,9,10)/b7-5+/t6-/m1/s1
AuxInfo	1/1/N:5,6,4,7,1,8,2,3,9,10/E:(9,10)/F:5,6,4,7,1,8,2,3,10,9/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s2;s2;;;s5;s1s6s7;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-1.5,2.5981,0;.366,1.366,0;-1,1.7321,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.75,3.0311,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;1.25,-2.1651,0;
Duplicates	ChEBI180311_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180311_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180311_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180311_s0.sdf