CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195203 (108381)

Formula C₈H₁₃O₅

MW 189.19

InChIKey KCROXMKUVBDUMP-ZBBKPWQDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 0.1669

PSA 83.83

MR 44.7886

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.73688

PM7_Total_Energy_ev -2637.18841

PM7_Electronic_Energy_ev -13359.16531

PM7_Dipole_Debye 15.65604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.59

PM7_LUMO_Energy_ev 4.44

PM7_COSMO_Area_square_ang 228.81

PM7_COSMO_Volue_cubic_ang 231.42

PM7_Electron_Affinity_ev -4.44

PM7_Ionization_Energy_ev 4.59

PM7_Energy_Gap_ev 9.03

PM7_Global_Hardness_ev 4.515

PM7_Global_Softness_ev 0.22148394241417496

PM7_Chemical_Potential_ev -0.075

PM7_Electronigativity_ev 0.075

PM7_Back_Donation_Energy_ev -1.12875

PM7_Electrophilicity_ev 0.0006229235880398671

OPENEYE_Name 4-(4-hydroxybutoxy)-4-oxo-butanoate

SMILES C(=O)(CCC(=O)OCCCCO)[O-]

Canonical_SMILES OCCCCOC(=O)CCC(=O)O

InChI 1/C8H14O5/c9-5-1-2-6-13-8(12)4-3-7(10)11/h9H,1-6H2,(H,10,11)/p-1/fC8H13O5/q-1

InChI_3D 1S/C8H14O5/c9-5-1-2-6-13-8(12)4-3-7(10)11/h9H,1-6H2,(H,10,11)

AuxInfo 1/1/N:5,6,3,4,7,8,1,2,12,9,10,11,13/E:(10,11)/F:m/E:m/rA:26nCCCCCCCCO-OOOOHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s1;d1;d2;s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-6.0622,0;-2,-5.1962,0;-3,-6.9282,0;-1.5,-4.3301,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-3.5,-7.7942,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-3.25,-8.2272,0;

Duplicates ChEBI195203;ChEBI195205

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195203.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195203.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195203.sdf

Formula	C₈H₁₃O₅
MW	189.19
InChIKey	KCROXMKUVBDUMP-ZBBKPWQDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	0.1669
PSA	83.83
MR	44.7886
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.73688
PM7_Total_Energy_ev	-2637.18841
PM7_Electronic_Energy_ev	-13359.16531
PM7_Dipole_Debye	15.65604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.59
PM7_LUMO_Energy_ev	4.44
PM7_COSMO_Area_square_ang	228.81
PM7_COSMO_Volue_cubic_ang	231.42
PM7_Electron_Affinity_ev	-4.44
PM7_Ionization_Energy_ev	4.59
PM7_Energy_Gap_ev	9.03
PM7_Global_Hardness_ev	4.515
PM7_Global_Softness_ev	0.22148394241417496
PM7_Chemical_Potential_ev	-0.075
PM7_Electronigativity_ev	0.075
PM7_Back_Donation_Energy_ev	-1.12875
PM7_Electrophilicity_ev	0.0006229235880398671
OPENEYE_Name	4-(4-hydroxybutoxy)-4-oxo-butanoate
SMILES	C(=O)(CCC(=O)OCCCCO)[O-]
Canonical_SMILES	OCCCCOC(=O)CCC(=O)O
InChI	1/C8H14O5/c9-5-1-2-6-13-8(12)4-3-7(10)11/h9H,1-6H2,(H,10,11)/p-1/fC8H13O5/q-1
InChI_3D	1S/C8H14O5/c9-5-1-2-6-13-8(12)4-3-7(10)11/h9H,1-6H2,(H,10,11)
AuxInfo	1/1/N:5,6,3,4,7,8,1,2,12,9,10,11,13/E:(10,11)/F:m/E:m/rA:26nCCCCCCCCO-OOOOHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s1;d1;d2;s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-6.0622,0;-2,-5.1962,0;-3,-6.9282,0;-1.5,-4.3301,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-3.5,-7.7942,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-3.25,-8.2272,0;
Duplicates	ChEBI195203;ChEBI195205
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195203.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195203.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195203.sdf