CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03518 (3798)

Formula C₆H₁₂O₄

MW 148.16

InChIKey KJTLQQUUPVSXIM-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP -0.4055

PSA 77.76

MR 35.0894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.45417

PM7_Total_Energy_ev -2081.23801

PM7_Electronic_Energy_ev -10084.36238

PM7_Dipole_Debye 2.15234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.589

PM7_LUMO_Energy_ev 0.436

PM7_COSMO_Area_square_ang 179.12

PM7_COSMO_Volue_cubic_ang 181.44

PM7_Electron_Affinity_ev -0.436

PM7_Ionization_Energy_ev 10.589

PM7_Energy_Gap_ev 11.025

PM7_Global_Hardness_ev 5.5125

PM7_Global_Softness_ev 0.18140589569160998

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.378125

PM7_Electrophilicity_ev 2.337492267573696

OPENEYE_Name (3~{R})-3,5-dihydroxy-3-methyl-pentanoic acid

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

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

InChI 1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1

AuxInfo 1/1/N:2,4,5,3,1,6,9,7,8,10/E:(8,9)/F:2,4,5,3,1,6,9,8,7,10/rA:22cCCCCCCOOOOHHHHHHHHHHHH/rB:;s1;;s4;s2s3s4;d1;s1;s5;s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;/rC:;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.5,-4.3301,0;-1.866,-1.2321,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-3,-4.3301,0;-1.866,-.7321,0;

Duplicates DB03518

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03518.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03518.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03518.sdf

Formula	C₆H₁₂O₄
MW	148.16
InChIKey	KJTLQQUUPVSXIM-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	-0.4055
PSA	77.76
MR	35.0894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.45417
PM7_Total_Energy_ev	-2081.23801
PM7_Electronic_Energy_ev	-10084.36238
PM7_Dipole_Debye	2.15234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.589
PM7_LUMO_Energy_ev	0.436
PM7_COSMO_Area_square_ang	179.12
PM7_COSMO_Volue_cubic_ang	181.44
PM7_Electron_Affinity_ev	-0.436
PM7_Ionization_Energy_ev	10.589
PM7_Energy_Gap_ev	11.025
PM7_Global_Hardness_ev	5.5125
PM7_Global_Softness_ev	0.18140589569160998
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.378125
PM7_Electrophilicity_ev	2.337492267573696
OPENEYE_Name	(3~{R})-3,5-dihydroxy-3-methyl-pentanoic acid
SMILES	C(=O)(CC(C)(CCO)O)O
Canonical_SMILES	OCC[C@](CC(=O)O)(O)C
InChI	1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1
AuxInfo	1/1/N:2,4,5,3,1,6,9,7,8,10/E:(8,9)/F:2,4,5,3,1,6,9,8,7,10/rA:22cCCCCCCOOOOHHHHHHHHHHHH/rB:;s1;;s4;s2s3s4;d1;s1;s5;s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;/rC:;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.5,-4.3301,0;-1.866,-1.2321,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-3,-4.3301,0;-1.866,-.7321,0;
Duplicates	DB03518
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03518.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03518.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03518.sdf