CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30776 (8934)

Formula C₆H₁₂O₂

MW 116.16

InChIKey FUZZWVXGSFPDMH-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

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 1.24

logP 1.6513

PSA 37.3

MR 32.7278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.72572

PM7_Total_Energy_ev -1490.67402

PM7_Electronic_Energy_ev -6566.10023

PM7_Dipole_Debye 1.89775

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.127

PM7_LUMO_Energy_ev 0.807

PM7_COSMO_Area_square_ang 169.98

PM7_COSMO_Volue_cubic_ang 161.01

PM7_Electron_Affinity_ev -0.807

PM7_Ionization_Energy_ev 11.127

PM7_Energy_Gap_ev 11.934

PM7_Global_Hardness_ev 5.967

PM7_Global_Softness_ev 0.16758840288252053

PM7_Chemical_Potential_ev -5.16

PM7_Electronigativity_ev 5.16

PM7_Back_Donation_Energy_ev -1.49175

PM7_Electrophilicity_ev 2.2310708898944194

OPENEYE_Name hexanoic acid

SMILES C(=O)(CCCCC)O

Canonical_SMILES CCCCCC(=O)O

InChI 1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

AuxInfo 1/1/N:2,4,6,5,3,1,7,8/E:(7,8)/F:2,4,6,5,3,1,8,7/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;

Duplicates ChEBI30776

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30776.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30776.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30776.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	FUZZWVXGSFPDMH-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
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	1.24
logP	1.6513
PSA	37.3
MR	32.7278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.72572
PM7_Total_Energy_ev	-1490.67402
PM7_Electronic_Energy_ev	-6566.10023
PM7_Dipole_Debye	1.89775
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.127
PM7_LUMO_Energy_ev	0.807
PM7_COSMO_Area_square_ang	169.98
PM7_COSMO_Volue_cubic_ang	161.01
PM7_Electron_Affinity_ev	-0.807
PM7_Ionization_Energy_ev	11.127
PM7_Energy_Gap_ev	11.934
PM7_Global_Hardness_ev	5.967
PM7_Global_Softness_ev	0.16758840288252053
PM7_Chemical_Potential_ev	-5.16
PM7_Electronigativity_ev	5.16
PM7_Back_Donation_Energy_ev	-1.49175
PM7_Electrophilicity_ev	2.2310708898944194
OPENEYE_Name	hexanoic acid
SMILES	C(=O)(CCCCC)O
Canonical_SMILES	CCCCCC(=O)O
InChI	1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
AuxInfo	1/1/N:2,4,6,5,3,1,7,8/E:(7,8)/F:2,4,6,5,3,1,8,7/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;
Duplicates	ChEBI30776
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30776.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30776.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30776.sdf