CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180388 (96242)

Formula C₆H₁₀O₂

MW 114.14

InChIKey XUDOZULIAWNMIU-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 5

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 0.66

logP 1.4273

PSA 37.3

MR 32.2538

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.27912

PM7_Total_Energy_ev -1462.78401

PM7_Electronic_Energy_ev -6177.92305

PM7_Dipole_Debye 1.81617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.342

PM7_LUMO_Energy_ev 0.754

PM7_COSMO_Area_square_ang 165.72

PM7_COSMO_Volue_cubic_ang 156.1

PM7_Electron_Affinity_ev -0.754

PM7_Ionization_Energy_ev 10.342

PM7_Energy_Gap_ev 11.096

PM7_Global_Hardness_ev 5.548

PM7_Global_Softness_ev 0.1802451333813987

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -1.387

PM7_Electrophilicity_ev 2.0712361211247297

OPENEYE_Name hex-5-enoic acid

SMILES C=CCCCC(=O)O

Canonical_SMILES C=CCCCC(=O)O

InChI 1/C6H10O2/c1-2-3-4-5-6(7)8/h2H,1,3-5H2,(H,7,8)/f/h7H

InChI_3D 1S/C6H10O2/c1-2-3-4-5-6(7)8/h2H,1,3-5H2,(H,7,8)

AuxInfo 1/1/N:1,2,4,6,5,3,7,8/E:(7,8)/F:1,2,4,6,5,3,8,7/rA:18nCCCCCCOOHHHHHHHHHH/rB:d1;;s2;s3;s4s5;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s8;/rC:;1,0,0;3,3.4641,0;1.5,.866,0;2.5,2.5981,0;2,1.7321,0;4,3.4641,0;2.5,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;1.567,1.9821,0;2.433,1.4821,0;2.75,4.7631,0;

Duplicates ChEBI180388

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180388.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180388.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180388.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	XUDOZULIAWNMIU-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	5
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	0.66
logP	1.4273
PSA	37.3
MR	32.2538
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.27912
PM7_Total_Energy_ev	-1462.78401
PM7_Electronic_Energy_ev	-6177.92305
PM7_Dipole_Debye	1.81617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.342
PM7_LUMO_Energy_ev	0.754
PM7_COSMO_Area_square_ang	165.72
PM7_COSMO_Volue_cubic_ang	156.1
PM7_Electron_Affinity_ev	-0.754
PM7_Ionization_Energy_ev	10.342
PM7_Energy_Gap_ev	11.096
PM7_Global_Hardness_ev	5.548
PM7_Global_Softness_ev	0.1802451333813987
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-1.387
PM7_Electrophilicity_ev	2.0712361211247297
OPENEYE_Name	hex-5-enoic acid
SMILES	C=CCCCC(=O)O
Canonical_SMILES	C=CCCCC(=O)O
InChI	1/C6H10O2/c1-2-3-4-5-6(7)8/h2H,1,3-5H2,(H,7,8)/f/h7H
InChI_3D	1S/C6H10O2/c1-2-3-4-5-6(7)8/h2H,1,3-5H2,(H,7,8)
AuxInfo	1/1/N:1,2,4,6,5,3,7,8/E:(7,8)/F:1,2,4,6,5,3,8,7/rA:18nCCCCCCOOHHHHHHHHHH/rB:d1;;s2;s3;s4s5;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s8;/rC:;1,0,0;3,3.4641,0;1.5,.866,0;2.5,2.5981,0;2,1.7321,0;4,3.4641,0;2.5,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;1.567,1.9821,0;2.433,1.4821,0;2.75,4.7631,0;
Duplicates	ChEBI180388
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180388.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180388.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180388.sdf