CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04279_s0 (4594)

Formula C₇H₁₂O₅

MW 176.17

InChIKey RNQHMTFBUSSBJQ-FLKJISBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

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 -0.59

logP -0.2113

PSA 94.83

MR 40.4684

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.00833

PM7_Total_Energy_ev -2499.45943

PM7_Electronic_Energy_ev -13235.40995

PM7_Dipole_Debye 3.56078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.001

PM7_LUMO_Energy_ev 0.273

PM7_COSMO_Area_square_ang 194.59

PM7_COSMO_Volue_cubic_ang 210.02

PM7_Electron_Affinity_ev -0.273

PM7_Ionization_Energy_ev 11.001

PM7_Energy_Gap_ev 11.274

PM7_Global_Hardness_ev 5.637

PM7_Global_Softness_ev 0.17739932588256166

PM7_Chemical_Potential_ev -5.364

PM7_Electronigativity_ev 5.364

PM7_Back_Donation_Energy_ev -1.40925

PM7_Electrophilicity_ev 2.5521106971793506

OPENEYE_Name (2~{S},3~{R})-2-hydroxy-3-isopropyl-butanedioic acid

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

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

InChI 1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m1/s1

AuxInfo 1/1/N:3,4,7,5,6,1,2,12,8,10,9,11/E:(1,2)(9,10)(11,12)/F:3,4,7,5,6,1,2,12,10,8,11,9/E:(1,2)/rA:24cCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s4;s5;s6;s7;s10;s11;s12;/rC:;1.2321,-1.866,0;-1.866,-1.2321,0;-2.2321,.134,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;1.2321,-2.866,0;-.5,.866,0;2.0981,-1.366,0;-.134,-2.2321,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;.616,-.933,0;-1.116,.067,0;-.25,1.299,0;2.5311,-1.616,0;.116,-2.6651,0;

Duplicates DB04279_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04279_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04279_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04279_s0.sdf

Formula	C₇H₁₂O₅
MW	176.17
InChIKey	RNQHMTFBUSSBJQ-FLKJISBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
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	-0.59
logP	-0.2113
PSA	94.83
MR	40.4684
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.00833
PM7_Total_Energy_ev	-2499.45943
PM7_Electronic_Energy_ev	-13235.40995
PM7_Dipole_Debye	3.56078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.001
PM7_LUMO_Energy_ev	0.273
PM7_COSMO_Area_square_ang	194.59
PM7_COSMO_Volue_cubic_ang	210.02
PM7_Electron_Affinity_ev	-0.273
PM7_Ionization_Energy_ev	11.001
PM7_Energy_Gap_ev	11.274
PM7_Global_Hardness_ev	5.637
PM7_Global_Softness_ev	0.17739932588256166
PM7_Chemical_Potential_ev	-5.364
PM7_Electronigativity_ev	5.364
PM7_Back_Donation_Energy_ev	-1.40925
PM7_Electrophilicity_ev	2.5521106971793506
OPENEYE_Name	(2~{S},3~{R})-2-hydroxy-3-isopropyl-butanedioic acid
SMILES	C(=O)(C(C(C(=O)O)O)C(C)C)O
Canonical_SMILES	CC([C@H]([C@@H](C(=O)O)O)C(=O)O)C
InChI	1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m1/s1
AuxInfo	1/1/N:3,4,7,5,6,1,2,12,8,10,9,11/E:(1,2)(9,10)(11,12)/F:3,4,7,5,6,1,2,12,10,8,11,9/E:(1,2)/rA:24cCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s4;s5;s6;s7;s10;s11;s12;/rC:;1.2321,-1.866,0;-1.866,-1.2321,0;-2.2321,.134,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;1.2321,-2.866,0;-.5,.866,0;2.0981,-1.366,0;-.134,-2.2321,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;.616,-.933,0;-1.116,.067,0;-.25,1.299,0;2.5311,-1.616,0;.116,-2.6651,0;
Duplicates	DB04279_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04279_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04279_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04279_s0.sdf