CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49283 (14221)

Formula C₆H₁₀O₂

MW 114.14

InChIKey XXHDAWYDNSXJQM-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 4

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 0.59

logP 1.4273

PSA 37.3

MR 32.2538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.38129

PM7_Total_Energy_ev -1462.87301

PM7_Electronic_Energy_ev -6184.8814

PM7_Dipole_Debye 1.88682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.973

PM7_LUMO_Energy_ev 0.785

PM7_COSMO_Area_square_ang 163.81

PM7_COSMO_Volue_cubic_ang 153.62

PM7_Electron_Affinity_ev -0.785

PM7_Ionization_Energy_ev 9.973

PM7_Energy_Gap_ev 10.758

PM7_Global_Hardness_ev 5.379

PM7_Global_Softness_ev 0.18590816136828406

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -1.34475

PM7_Electrophilicity_ev 1.9617806283695853

OPENEYE_Name (~{E})-hex-3-enoic acid

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

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

InChI 1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+

AuxInfo 1/1/N:4,6,2,1,5,3,7,8/E:(7,8)/F:4,6,2,1,5,3,8,7/rA:18nCCCCCCOOHHHHHHHHHH/rB:w1;;;s1s3;s2s4;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s8;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-1,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.25,2.1651,0;

Duplicates ChEBI49283;ChEBI49284;ChEBI49285

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49283.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49283.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49283.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	XXHDAWYDNSXJQM-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	4
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	0.59
logP	1.4273
PSA	37.3
MR	32.2538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.38129
PM7_Total_Energy_ev	-1462.87301
PM7_Electronic_Energy_ev	-6184.8814
PM7_Dipole_Debye	1.88682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.973
PM7_LUMO_Energy_ev	0.785
PM7_COSMO_Area_square_ang	163.81
PM7_COSMO_Volue_cubic_ang	153.62
PM7_Electron_Affinity_ev	-0.785
PM7_Ionization_Energy_ev	9.973
PM7_Energy_Gap_ev	10.758
PM7_Global_Hardness_ev	5.379
PM7_Global_Softness_ev	0.18590816136828406
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-1.34475
PM7_Electrophilicity_ev	1.9617806283695853
OPENEYE_Name	(~{E})-hex-3-enoic acid
SMILES	C(=CCC)CC(=O)O
Canonical_SMILES	CC/C=C/CC(=O)O
InChI	1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+
AuxInfo	1/1/N:4,6,2,1,5,3,7,8/E:(7,8)/F:4,6,2,1,5,3,8,7/rA:18nCCCCCCOOHHHHHHHHHH/rB:w1;;;s1s3;s2s4;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s8;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-1,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.25,2.1651,0;
Duplicates	ChEBI49283;ChEBI49284;ChEBI49285
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49283.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49283.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49283.sdf