CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2490 (618)

Formula C₆H₁₀O₃

MW 130.14

InChIKey PNPPVRALIYXJBW-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 0.8303

PSA 54.37

MR 32.9278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.95914

PM7_Total_Energy_ev -1758.44709

PM7_Electronic_Energy_ev -7496.73546

PM7_Dipole_Debye 1.26401

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.336

PM7_LUMO_Energy_ev 0.434

PM7_COSMO_Area_square_ang 173.92

PM7_COSMO_Volue_cubic_ang 165.65

PM7_Electron_Affinity_ev -0.434

PM7_Ionization_Energy_ev 10.336

PM7_Energy_Gap_ev 10.77

PM7_Global_Hardness_ev 5.385

PM7_Global_Softness_ev 0.18570102135561745

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.34625

PM7_Electrophilicity_ev 2.2759889507892295

OPENEYE_Name 6-oxohexanoic acid

SMILES C(=O)CCCCC(=O)O

Canonical_SMILES O=CCCCCC(=O)O

InChI 1/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)

AuxInfo 1/1/N:5,6,3,4,1,2,7,8,9/E:(8,9)/F:5,6,3,4,1,2,7,9,8/rA:19nCCCCCCOOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s9;/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;-3.5,-4.3301,0;-2,-5.1962,0;-.25,.433,0;-.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;-2.25,-5.6292,0;

Duplicates ChEBI2490

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2490.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2490.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2490.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	PNPPVRALIYXJBW-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	0.8303
PSA	54.37
MR	32.9278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.95914
PM7_Total_Energy_ev	-1758.44709
PM7_Electronic_Energy_ev	-7496.73546
PM7_Dipole_Debye	1.26401
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.336
PM7_LUMO_Energy_ev	0.434
PM7_COSMO_Area_square_ang	173.92
PM7_COSMO_Volue_cubic_ang	165.65
PM7_Electron_Affinity_ev	-0.434
PM7_Ionization_Energy_ev	10.336
PM7_Energy_Gap_ev	10.77
PM7_Global_Hardness_ev	5.385
PM7_Global_Softness_ev	0.18570102135561745
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.34625
PM7_Electrophilicity_ev	2.2759889507892295
OPENEYE_Name	6-oxohexanoic acid
SMILES	C(=O)CCCCC(=O)O
Canonical_SMILES	O=CCCCCC(=O)O
InChI	1/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)
AuxInfo	1/1/N:5,6,3,4,1,2,7,8,9/E:(8,9)/F:5,6,3,4,1,2,7,9,8/rA:19nCCCCCCOOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s9;/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;-3.5,-4.3301,0;-2,-5.1962,0;-.25,.433,0;-.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;-2.25,-5.6292,0;
Duplicates	ChEBI2490
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2490.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2490.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2490.sdf