CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30833 (8962)

Formula C₆H₉O₄

MW 145.13

InChIKey WNLRTRBMVRJNCN-SIEWOCJXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 0.716

PSA 74.6

MR 34.4996

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.61769

PM7_Total_Energy_ev -2042.42154

PM7_Electronic_Energy_ev -8866.75199

PM7_Dipole_Debye 14.22136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.437

PM7_LUMO_Energy_ev 3.262

PM7_COSMO_Area_square_ang 179.37

PM7_COSMO_Volue_cubic_ang 174.32

PM7_Electron_Affinity_ev -3.262

PM7_Ionization_Energy_ev 4.437

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -0.5875

PM7_Electronigativity_ev 0.5875

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 0.04483130926094298

OPENEYE_Name 6-hydroxy-6-oxo-hexanoate

SMILES C(=O)(CCCCC(=O)O)[O-]

Canonical_SMILES OC(=O)CCCCC(=O)O

InChI 1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-1/fC6H9O4/h7H/q-1

InChI_3D 1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

AuxInfo 1/1/N:5,6,3,4,1,2,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:6,5,4,3,2,1,10,9,7,8/E:(9,10)/rA:19nCCCCCCO-OOOHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3.5,-4.3301,0;-2,-5.1962,0;-.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 ChEBI30833

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30833.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30833.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30833.sdf

Formula	C₆H₉O₄
MW	145.13
InChIKey	WNLRTRBMVRJNCN-SIEWOCJXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	0.716
PSA	74.6
MR	34.4996
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.61769
PM7_Total_Energy_ev	-2042.42154
PM7_Electronic_Energy_ev	-8866.75199
PM7_Dipole_Debye	14.22136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.437
PM7_LUMO_Energy_ev	3.262
PM7_COSMO_Area_square_ang	179.37
PM7_COSMO_Volue_cubic_ang	174.32
PM7_Electron_Affinity_ev	-3.262
PM7_Ionization_Energy_ev	4.437
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-0.5875
PM7_Electronigativity_ev	0.5875
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	0.04483130926094298
OPENEYE_Name	6-hydroxy-6-oxo-hexanoate
SMILES	C(=O)(CCCCC(=O)O)[O-]
Canonical_SMILES	OC(=O)CCCCC(=O)O
InChI	1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-1/fC6H9O4/h7H/q-1
InChI_3D	1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
AuxInfo	1/1/N:5,6,3,4,1,2,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:6,5,4,3,2,1,10,9,7,8/E:(9,10)/rA:19nCCCCCCO-OOOHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3.5,-4.3301,0;-2,-5.1962,0;-.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	ChEBI30833
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30833.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30833.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30833.sdf