CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180390 (96244)

Formula C₆H₁₀O₂

MW 114.14

InChIKey RSFQOQOSOMBPEJ-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 3

Unbranched_Chain 2

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 0.56

logP 1.4273

PSA 37.3

MR 32.2538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.81683

PM7_Total_Energy_ev -1463.09919

PM7_Electronic_Energy_ev -6401.43476

PM7_Dipole_Debye 2.61691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.382

PM7_LUMO_Energy_ev -0.096

PM7_COSMO_Area_square_ang 157.78

PM7_COSMO_Volue_cubic_ang 153.43

PM7_Electron_Affinity_ev 0.096

PM7_Ionization_Energy_ev 10.382

PM7_Energy_Gap_ev 10.286

PM7_Global_Hardness_ev 5.143

PM7_Global_Softness_ev 0.19443904335990667

PM7_Chemical_Potential_ev -5.239

PM7_Electronigativity_ev 5.239

PM7_Back_Donation_Energy_ev -1.28575

PM7_Electrophilicity_ev 2.6683959751118023

OPENEYE_Name (~{Z})-3-methylpent-2-enoic acid

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

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

InChI 1/C6H10O2/c1-3-5(2)4-6(7)8/h4H,3H2,1-2H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H10O2/c1-3-5(2)4-6(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:5,4,6,1,2,3,8,7/rA:18nCCCCCCOOHHHHHHHHHH/rB:w1;s1;s2;;s2s5;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s8;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;.433,-1.4821,0;-.433,-1.9821,0;-.25,2.1651,0;

Duplicates ChEBI180390

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180390.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	RSFQOQOSOMBPEJ-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	3
Unbranched_Chain	2
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	0.56
logP	1.4273
PSA	37.3
MR	32.2538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.81683
PM7_Total_Energy_ev	-1463.09919
PM7_Electronic_Energy_ev	-6401.43476
PM7_Dipole_Debye	2.61691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.382
PM7_LUMO_Energy_ev	-0.096
PM7_COSMO_Area_square_ang	157.78
PM7_COSMO_Volue_cubic_ang	153.43
PM7_Electron_Affinity_ev	0.096
PM7_Ionization_Energy_ev	10.382
PM7_Energy_Gap_ev	10.286
PM7_Global_Hardness_ev	5.143
PM7_Global_Softness_ev	0.19443904335990667
PM7_Chemical_Potential_ev	-5.239
PM7_Electronigativity_ev	5.239
PM7_Back_Donation_Energy_ev	-1.28575
PM7_Electrophilicity_ev	2.6683959751118023
OPENEYE_Name	(~{Z})-3-methylpent-2-enoic acid
SMILES	C(=C(C)CC)C(=O)O
Canonical_SMILES	C/C(=C/C(=O)O)/CC
InChI	1/C6H10O2/c1-3-5(2)4-6(7)8/h4H,3H2,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H10O2/c1-3-5(2)4-6(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:5,4,6,1,2,3,8,7/rA:18nCCCCCCOOHHHHHHHHHH/rB:w1;s1;s2;;s2s5;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s8;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;.433,-1.4821,0;-.433,-1.9821,0;-.25,2.1651,0;
Duplicates	ChEBI180390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180390.sdf