CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180318 (96189)

Formula C₈H₁₄O₂

MW 142.2

InChIKey FYZUENZXIZCLAZ-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 5

Unbranched_Chain 5

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 1.55

logP 2.2075

PSA 37.3

MR 41.8678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.518

PM7_Total_Energy_ev -1762.91936

PM7_Electronic_Energy_ev -8740.85261

PM7_Dipole_Debye 2.44213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.193

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 199.82

PM7_COSMO_Volue_cubic_ang 197.11

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 10.193

PM7_Energy_Gap_ev 10.045

PM7_Global_Hardness_ev 5.0225

PM7_Global_Softness_ev 0.1991040318566451

PM7_Chemical_Potential_ev -5.1705

PM7_Electronigativity_ev 5.1705

PM7_Back_Donation_Energy_ev -1.255625

PM7_Electrophilicity_ev 2.661430587356894

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

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

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

InChI 1/C8H14O2/c1-3-4-5-6-7(2)8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2/c1-3-4-5-6-7(2)8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6+

AuxInfo 1/1/N:5,4,7,8,6,1,2,3,9,10/E:(9,10)/F:5,4,7,8,6,1,2,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s2;s2;;s1;s5;s6s7;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;1.25,-2.1651,0;

Duplicates ChEBI180318

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180318.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180318.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180318.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	FYZUENZXIZCLAZ-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	5
Unbranched_Chain	5
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	1.55
logP	2.2075
PSA	37.3
MR	41.8678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.518
PM7_Total_Energy_ev	-1762.91936
PM7_Electronic_Energy_ev	-8740.85261
PM7_Dipole_Debye	2.44213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.193
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	199.82
PM7_COSMO_Volue_cubic_ang	197.11
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	10.193
PM7_Energy_Gap_ev	10.045
PM7_Global_Hardness_ev	5.0225
PM7_Global_Softness_ev	0.1991040318566451
PM7_Chemical_Potential_ev	-5.1705
PM7_Electronigativity_ev	5.1705
PM7_Back_Donation_Energy_ev	-1.255625
PM7_Electrophilicity_ev	2.661430587356894
OPENEYE_Name	(~{E})-2-methylhept-2-enoic acid
SMILES	C(=C(C(=O)O)C)CCCC
Canonical_SMILES	C/C(=CCCCC)/C(=O)O
InChI	1/C8H14O2/c1-3-4-5-6-7(2)8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2/c1-3-4-5-6-7(2)8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6+
AuxInfo	1/1/N:5,4,7,8,6,1,2,3,9,10/E:(9,10)/F:5,4,7,8,6,1,2,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s2;s2;;s1;s5;s6s7;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;1.25,-2.1651,0;
Duplicates	ChEBI180318
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180318.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180318.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180318.sdf