CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15831_s0 (12627)

Formula C₆H₁₀O₃

MW 130.14

InChIKey JVQYSWDUAOAHFM-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 0.24

logP 0.6862

PSA 54.37

MR 32.9278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.62267

PM7_Total_Energy_ev -1758.23967

PM7_Electronic_Energy_ev -7967.53644

PM7_Dipole_Debye 1.34956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.349

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 167.1

PM7_COSMO_Volue_cubic_ang 166.03

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 10.349

PM7_Energy_Gap_ev 9.643

PM7_Global_Hardness_ev 4.8215

PM7_Global_Softness_ev 0.20740433475059628

PM7_Chemical_Potential_ev -5.5275

PM7_Electronigativity_ev 5.5275

PM7_Back_Donation_Energy_ev -1.205375

PM7_Electrophilicity_ev 3.168438893497874

OPENEYE_Name (3~{R})-3-methyl-2-oxo-pentanoic acid

SMILES C(=O)(C(=O)O)C(C)CC

Canonical_SMILES C[C@@H](C(=O)C(=O)O)CC

InChI 1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9/E:(8,9)/F:3,4,5,6,1,2,7,9,8/rA:19cCCCCCCOOOHHHHHHHHHH/rB:s1;;;s3;s1s4s5;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s9;/rC:;-.5,-.866,0;1.2321,1.866,0;-1.366,.366,0;.366,1.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;.616,.933,0;.116,1.799,0;-.75,1.299,0;-.25,-2.1651,0;

Duplicates DB15831_s0;DB15833

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15831_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15831_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15831_s0.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	JVQYSWDUAOAHFM-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	0.24
logP	0.6862
PSA	54.37
MR	32.9278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.62267
PM7_Total_Energy_ev	-1758.23967
PM7_Electronic_Energy_ev	-7967.53644
PM7_Dipole_Debye	1.34956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.349
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	167.1
PM7_COSMO_Volue_cubic_ang	166.03
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	10.349
PM7_Energy_Gap_ev	9.643
PM7_Global_Hardness_ev	4.8215
PM7_Global_Softness_ev	0.20740433475059628
PM7_Chemical_Potential_ev	-5.5275
PM7_Electronigativity_ev	5.5275
PM7_Back_Donation_Energy_ev	-1.205375
PM7_Electrophilicity_ev	3.168438893497874
OPENEYE_Name	(3~{R})-3-methyl-2-oxo-pentanoic acid
SMILES	C(=O)(C(=O)O)C(C)CC
Canonical_SMILES	C[C@@H](C(=O)C(=O)O)CC
InChI	1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9/E:(8,9)/F:3,4,5,6,1,2,7,9,8/rA:19cCCCCCCOOOHHHHHHHHHH/rB:s1;;;s3;s1s4s5;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s9;/rC:;-.5,-.866,0;1.2321,1.866,0;-1.366,.366,0;.366,1.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;.616,.933,0;.116,1.799,0;-.75,1.299,0;-.25,-2.1651,0;
Duplicates	DB15831_s0;DB15833
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15831_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15831_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15831_s0.sdf