CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192252 (105894)

Formula C₆H₉O₂

MW 113.14

InChIKey JJYWRQLLQAKNAD-NKCNAJRENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 1.4273

PSA 37.3

MR 32.2538

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.2351

PM7_Total_Energy_ev -1450.79258

PM7_Electronic_Energy_ev -6098.36421

PM7_Dipole_Debye 10.25672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.429

PM7_LUMO_Energy_ev 5.086

PM7_COSMO_Area_square_ang 158.32

PM7_COSMO_Volue_cubic_ang 151.73

PM7_Electron_Affinity_ev -5.086

PM7_Ionization_Energy_ev 4.429

PM7_Energy_Gap_ev 9.515

PM7_Global_Hardness_ev 4.7575

PM7_Global_Softness_ev 0.21019442984760903

PM7_Chemical_Potential_ev 0.3285

PM7_Electronigativity_ev -0.3285

PM7_Back_Donation_Energy_ev -1.189375

PM7_Electrophilicity_ev 0.011341276931161324

OPENEYE_Name (~{E})-2-methylpent-2-enoate

SMILES C(=C(C(=O)[O-])C)CC

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

InChI 1/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1/fC6H9O2/q-1

InChI_3D 1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+

AuxInfo 1/1/N:5,4,6,1,2,3,7,8/E:(7,8)/F:m/E:m/rA:17nCCCCCCO-OHHHHHHHHH/rB:w1;s2;s2;;s1s5;s3;d3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;

Duplicates ChEBI192252

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192252.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192252.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192252.sdf

Formula	C₆H₉O₂
MW	113.14
InChIKey	JJYWRQLLQAKNAD-NKCNAJRENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	1.4273
PSA	37.3
MR	32.2538
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.2351
PM7_Total_Energy_ev	-1450.79258
PM7_Electronic_Energy_ev	-6098.36421
PM7_Dipole_Debye	10.25672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.429
PM7_LUMO_Energy_ev	5.086
PM7_COSMO_Area_square_ang	158.32
PM7_COSMO_Volue_cubic_ang	151.73
PM7_Electron_Affinity_ev	-5.086
PM7_Ionization_Energy_ev	4.429
PM7_Energy_Gap_ev	9.515
PM7_Global_Hardness_ev	4.7575
PM7_Global_Softness_ev	0.21019442984760903
PM7_Chemical_Potential_ev	0.3285
PM7_Electronigativity_ev	-0.3285
PM7_Back_Donation_Energy_ev	-1.189375
PM7_Electrophilicity_ev	0.011341276931161324
OPENEYE_Name	(~{E})-2-methylpent-2-enoate
SMILES	C(=C(C(=O)[O-])C)CC
Canonical_SMILES	C/C(=CCC)/C(=O)O
InChI	1/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1/fC6H9O2/q-1
InChI_3D	1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+
AuxInfo	1/1/N:5,4,6,1,2,3,7,8/E:(7,8)/F:m/E:m/rA:17nCCCCCCO-OHHHHHHHHH/rB:w1;s2;s2;;s1s5;s3;d3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;
Duplicates	ChEBI192252
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192252.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192252.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192252.sdf