CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35907 (11675)

Formula C₅H₇O₄

MW 131.11

InChIKey JFCQEDHGNNZCLN-MPNPACRRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 3

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 -0.51

logP 0.3259

PSA 74.6

MR 29.6926

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.66235

PM7_Total_Energy_ev -1892.51214

PM7_Electronic_Energy_ev -7526.27095

PM7_Dipole_Debye 14.37389

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.524

PM7_LUMO_Energy_ev 3.352

PM7_COSMO_Area_square_ang 161.96

PM7_COSMO_Volue_cubic_ang 152.64

PM7_Electron_Affinity_ev -3.352

PM7_Ionization_Energy_ev 4.524

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -0.586

PM7_Electronigativity_ev 0.586

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 0.04360030472320975

OPENEYE_Name 5-hydroxy-5-oxo-pentanoate

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

Canonical_SMILES OC(=O)CCCC(=O)O

InChI 1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-1/fC5H7O4/h6H/q-1

InChI_3D 1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)

AuxInfo 1/1/N:5,3,4,1,2,6,7,8,9/E:(2,3)(4,5)(6,7,8,9)/gE:(1,2)/F:5,4,3,2,1,9,8,6,7/E:(8,9)/rA:16nCCCCCO-OOOHHHHHHH/rB:;s1;s2;s3s4;s1;d1;d2;s2;s3;s3;s4;s4;s5;s5;s9;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.75,-4.7631,0;

Duplicates ChEBI35907

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35907.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35907.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35907.sdf

Formula	C₅H₇O₄
MW	131.11
InChIKey	JFCQEDHGNNZCLN-MPNPACRRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	3
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	-0.51
logP	0.3259
PSA	74.6
MR	29.6926
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.66235
PM7_Total_Energy_ev	-1892.51214
PM7_Electronic_Energy_ev	-7526.27095
PM7_Dipole_Debye	14.37389
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.524
PM7_LUMO_Energy_ev	3.352
PM7_COSMO_Area_square_ang	161.96
PM7_COSMO_Volue_cubic_ang	152.64
PM7_Electron_Affinity_ev	-3.352
PM7_Ionization_Energy_ev	4.524
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-0.586
PM7_Electronigativity_ev	0.586
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	0.04360030472320975
OPENEYE_Name	5-hydroxy-5-oxo-pentanoate
SMILES	C(=O)(CCCC(=O)O)[O-]
Canonical_SMILES	OC(=O)CCCC(=O)O
InChI	1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-1/fC5H7O4/h6H/q-1
InChI_3D	1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
AuxInfo	1/1/N:5,3,4,1,2,6,7,8,9/E:(2,3)(4,5)(6,7,8,9)/gE:(1,2)/F:5,4,3,2,1,9,8,6,7/E:(8,9)/rA:16nCCCCCO-OOOHHHHHHH/rB:;s1;s2;s3s4;s1;d1;d2;s2;s3;s3;s4;s4;s5;s5;s9;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.75,-4.7631,0;
Duplicates	ChEBI35907
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35907.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35907.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35907.sdf