CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13800_m1 (11594)

Formula C₅H₇O₃

MW 115.11

InChIKey JOOXCMJARBKPKM-MRZGQMAONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 0.4402

PSA 54.37

MR 28.1208

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.3189

PM7_Total_Energy_ev -1596.86668

PM7_Electronic_Energy_ev -6216.70135

PM7_Dipole_Debye 11.38153

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.5

PM7_LUMO_Energy_ev 3.818

PM7_COSMO_Area_square_ang 151.17

PM7_COSMO_Volue_cubic_ang 141.89

PM7_Electron_Affinity_ev -3.818

PM7_Ionization_Energy_ev 4.5

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -0.341

PM7_Electronigativity_ev 0.341

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 0.013979442173599423

OPENEYE_Name 4-oxopentanoate

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

Canonical_SMILES CC(=O)CCC(=O)O

InChI 1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1

InChI_3D 1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

AuxInfo 1/1/N:3,4,5,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15nCCCCCO-OOHHHHHHH/rB:;s1;s1;s2s4;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-2.5,2.5981,0;1,0,0;-1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;

Duplicates DB13800_m1;DB13800_m2;DB14514_m1;DB14514_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13800_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13800_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13800_m1.sdf

Formula	C₅H₇O₃
MW	115.11
InChIKey	JOOXCMJARBKPKM-MRZGQMAONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	0.4402
PSA	54.37
MR	28.1208
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.3189
PM7_Total_Energy_ev	-1596.86668
PM7_Electronic_Energy_ev	-6216.70135
PM7_Dipole_Debye	11.38153
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.5
PM7_LUMO_Energy_ev	3.818
PM7_COSMO_Area_square_ang	151.17
PM7_COSMO_Volue_cubic_ang	141.89
PM7_Electron_Affinity_ev	-3.818
PM7_Ionization_Energy_ev	4.5
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-0.341
PM7_Electronigativity_ev	0.341
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	0.013979442173599423
OPENEYE_Name	4-oxopentanoate
SMILES	C(=O)(C)CCC(=O)[O-]
Canonical_SMILES	CC(=O)CCC(=O)O
InChI	1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1
InChI_3D	1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
AuxInfo	1/1/N:3,4,5,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15nCCCCCO-OOHHHHHHH/rB:;s1;s1;s2s4;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-2.5,2.5981,0;1,0,0;-1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;
Duplicates	DB13800_m1;DB13800_m2;DB14514_m1;DB14514_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13800_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13800_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13800_m1.sdf