CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180389 (96243)

Formula C₆H₁₀O₂

MW 114.14

InChIKey UAXOELSVPTZZQG-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

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 0.26

logP 1.4273

PSA 37.3

MR 32.2538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.1691

PM7_Total_Energy_ev -1463.15737

PM7_Electronic_Energy_ev -6483.29007

PM7_Dipole_Debye 2.44307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.806

PM7_LUMO_Energy_ev 0.222

PM7_COSMO_Area_square_ang 156.46

PM7_COSMO_Volue_cubic_ang 151.87

PM7_Electron_Affinity_ev -0.222

PM7_Ionization_Energy_ev 9.806

PM7_Energy_Gap_ev 10.028

PM7_Global_Hardness_ev 5.014

PM7_Global_Softness_ev 0.1994415636218588

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -1.2535

PM7_Electrophilicity_ev 2.2899146390107696

OPENEYE_Name 2,3-dimethylbut-2-enoic acid

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

Canonical_SMILES CC(=C(C(=O)O)C)C

InChI 1/C6H10O2/c1-4(2)5(3)6(7)8/h1-3H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H10O2/c1-4(2)5(3)6(7)8/h1-3H3,(H,7,8)

AuxInfo 1/1/N:5,6,4,2,1,3,7,8/E:(1,2)(7,8)/F:5,6,4,2,1,3,8,7/E:(1,2)/rA:18nCCCCCCOOHHHHHHHHHH/rB:d1;s1;s1;s2;s2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.5,.866,0;1.5,-.866,0;-1.5,-.866,0;0,-1.7321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-.25,-2.1651,0;

Duplicates ChEBI180389

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180389.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180389.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180389.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	UAXOELSVPTZZQG-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
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	0.26
logP	1.4273
PSA	37.3
MR	32.2538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.1691
PM7_Total_Energy_ev	-1463.15737
PM7_Electronic_Energy_ev	-6483.29007
PM7_Dipole_Debye	2.44307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.806
PM7_LUMO_Energy_ev	0.222
PM7_COSMO_Area_square_ang	156.46
PM7_COSMO_Volue_cubic_ang	151.87
PM7_Electron_Affinity_ev	-0.222
PM7_Ionization_Energy_ev	9.806
PM7_Energy_Gap_ev	10.028
PM7_Global_Hardness_ev	5.014
PM7_Global_Softness_ev	0.1994415636218588
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-1.2535
PM7_Electrophilicity_ev	2.2899146390107696
OPENEYE_Name	2,3-dimethylbut-2-enoic acid
SMILES	C(=C(C)C)(C(=O)O)C
Canonical_SMILES	CC(=C(C(=O)O)C)C
InChI	1/C6H10O2/c1-4(2)5(3)6(7)8/h1-3H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H10O2/c1-4(2)5(3)6(7)8/h1-3H3,(H,7,8)
AuxInfo	1/1/N:5,6,4,2,1,3,7,8/E:(1,2)(7,8)/F:5,6,4,2,1,3,8,7/E:(1,2)/rA:18nCCCCCCOOHHHHHHHHHH/rB:d1;s1;s1;s2;s2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.5,.866,0;1.5,-.866,0;-1.5,-.866,0;0,-1.7321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-.25,-2.1651,0;
Duplicates	ChEBI180389
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180389.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180389.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180389.sdf