CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04377 (4690)

Formula C₆H₁₀O₅

MW 162.14

InChIKey NPOAOTPXWNWTSH-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.51

logP -0.3132

PSA 94.83

MR 35.6994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.54733

PM7_Total_Energy_ev -2349.88342

PM7_Electronic_Energy_ev -11355.97326

PM7_Dipole_Debye 4.20703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.019

PM7_LUMO_Energy_ev 0.277

PM7_COSMO_Area_square_ang 180.51

PM7_COSMO_Volue_cubic_ang 187.05

PM7_Electron_Affinity_ev -0.277

PM7_Ionization_Energy_ev 11.019

PM7_Energy_Gap_ev 11.296

PM7_Global_Hardness_ev 5.648

PM7_Global_Softness_ev 0.17705382436260622

PM7_Chemical_Potential_ev -5.371

PM7_Electronigativity_ev 5.371

PM7_Back_Donation_Energy_ev -1.412

PM7_Electrophilicity_ev 2.553792581444759

OPENEYE_Name 3-hydroxy-3-methyl-pentanedioic acid

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

Canonical_SMILES OC(=O)CC(CC(=O)O)(O)C

InChI 1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)

AuxInfo 1/1/N:3,4,5,1,2,6,7,9,8,10,11/E:(2,3)(4,5)(7,8,9,10)/gE:(1,2)/F:3,4,5,1,2,6,9,7,10,8,11/E:(2,3)(4,5)(7,9)(8,10)/rA:21nCCCCCCOOOOOHHHHHHHHHH/rB:;;s1;s2;s3s4s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s5;s5;s9;s10;s11;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-.5,.866,0;-3,-3.4641,0;-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;-.25,1.299,0;-3.25,-3.8971,0;-1.866,-.7321,0;

Duplicates DB04377

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04377.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04377.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04377.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	NPOAOTPXWNWTSH-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.51
logP	-0.3132
PSA	94.83
MR	35.6994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.54733
PM7_Total_Energy_ev	-2349.88342
PM7_Electronic_Energy_ev	-11355.97326
PM7_Dipole_Debye	4.20703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.019
PM7_LUMO_Energy_ev	0.277
PM7_COSMO_Area_square_ang	180.51
PM7_COSMO_Volue_cubic_ang	187.05
PM7_Electron_Affinity_ev	-0.277
PM7_Ionization_Energy_ev	11.019
PM7_Energy_Gap_ev	11.296
PM7_Global_Hardness_ev	5.648
PM7_Global_Softness_ev	0.17705382436260622
PM7_Chemical_Potential_ev	-5.371
PM7_Electronigativity_ev	5.371
PM7_Back_Donation_Energy_ev	-1.412
PM7_Electrophilicity_ev	2.553792581444759
OPENEYE_Name	3-hydroxy-3-methyl-pentanedioic acid
SMILES	C(=O)(CC(C)(CC(=O)O)O)O
Canonical_SMILES	OC(=O)CC(CC(=O)O)(O)C
InChI	1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
AuxInfo	1/1/N:3,4,5,1,2,6,7,9,8,10,11/E:(2,3)(4,5)(7,8,9,10)/gE:(1,2)/F:3,4,5,1,2,6,9,7,10,8,11/E:(2,3)(4,5)(7,9)(8,10)/rA:21nCCCCCCOOOOOHHHHHHHHHH/rB:;;s1;s2;s3s4s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s5;s5;s9;s10;s11;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-.5,.866,0;-3,-3.4641,0;-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;-.25,1.299,0;-3.25,-3.8971,0;-1.866,-.7321,0;
Duplicates	DB04377
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04377.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04377.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04377.sdf