CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180308 (96184)

Formula C₈H₁₄O₂

MW 142.2

InChIKey MXEPBDTXDZEWDM-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 4

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 1.14

logP 2.2075

PSA 37.3

MR 41.8678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.84896

PM7_Total_Energy_ev -1762.95816

PM7_Electronic_Energy_ev -8939.40209

PM7_Dipole_Debye 1.64092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev 0.838

PM7_COSMO_Area_square_ang 197.33

PM7_COSMO_Volue_cubic_ang 199.69

PM7_Electron_Affinity_ev -0.838

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 10.447

PM7_Global_Hardness_ev 5.2235

PM7_Global_Softness_ev 0.19144251938355508

PM7_Chemical_Potential_ev -4.3855

PM7_Electronigativity_ev 4.3855

PM7_Back_Donation_Energy_ev -1.305875

PM7_Electrophilicity_ev 1.8409696802909927

OPENEYE_Name (~{Z})-3-methylhept-3-enoic acid

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

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

InChI 1/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5-

AuxInfo 1/1/N:5,4,8,6,1,7,2,3,9,10/E:(9,10)/F:5,4,8,6,1,7,2,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;s2;;s1;s2s3;s5s6;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;.5,-2.5981,0;-1.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;1.5,-2.5981,0;0,-3.4641,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.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,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;.25,-3.8971,0;

Duplicates ChEBI180308;ChEBI180310

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180308.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180308.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180308.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	MXEPBDTXDZEWDM-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	4
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	1.14
logP	2.2075
PSA	37.3
MR	41.8678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.84896
PM7_Total_Energy_ev	-1762.95816
PM7_Electronic_Energy_ev	-8939.40209
PM7_Dipole_Debye	1.64092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	0.838
PM7_COSMO_Area_square_ang	197.33
PM7_COSMO_Volue_cubic_ang	199.69
PM7_Electron_Affinity_ev	-0.838
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	10.447
PM7_Global_Hardness_ev	5.2235
PM7_Global_Softness_ev	0.19144251938355508
PM7_Chemical_Potential_ev	-4.3855
PM7_Electronigativity_ev	4.3855
PM7_Back_Donation_Energy_ev	-1.305875
PM7_Electrophilicity_ev	1.8409696802909927
OPENEYE_Name	(~{Z})-3-methylhept-3-enoic acid
SMILES	C(=C(C)CC(=O)O)CCC
Canonical_SMILES	CCC/C=C(CC(=O)O)/C
InChI	1/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5-
AuxInfo	1/1/N:5,4,8,6,1,7,2,3,9,10/E:(9,10)/F:5,4,8,6,1,7,2,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;s2;;s1;s2s3;s5s6;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;.5,-2.5981,0;-1.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;1.5,-2.5981,0;0,-3.4641,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.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,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;.25,-3.8971,0;
Duplicates	ChEBI180308;ChEBI180310
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180308.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180308.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180308.sdf