CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03212 (3486)

Formula C₆H₈O₇

MW 192.13

InChIKey WZLURCXZSPTANB-MZCCMFBQNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.65

logP -2.3716

PSA 135.29

MR 37.985

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.47939

PM7_Total_Energy_ev -2914.32854

PM7_Electronic_Energy_ev -14176.46147

PM7_Dipole_Debye 5.40599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.356

PM7_LUMO_Energy_ev 8.664

PM7_COSMO_Area_square_ang 196.84

PM7_COSMO_Volue_cubic_ang 201.5

PM7_Electron_Affinity_ev -8.664

PM7_Ionization_Energy_ev 2.356

PM7_Energy_Gap_ev 11.02

PM7_Global_Hardness_ev 5.51

PM7_Global_Softness_ev 0.18148820326678766

PM7_Chemical_Potential_ev 3.154

PM7_Electronigativity_ev -3.154

PM7_Back_Donation_Energy_ev -1.3775

PM7_Electrophilicity_ev 0.902696551724138

OPENEYE_Name (2~{R},3~{S},5~{S})-2,3,5-trihydroxyhexanedioate

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

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

InChI 1/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/fC6H8O7/q-2

InChI_3D 1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/t2-,3-,4+/m0/s1

AuxInfo 1/1/N:3,6,4,5,1,2,13,11,12,7,9,8,10/E:(10,11)(12,13)/F:m/E:m/rA:21cCCCCCCO-O-OOOOOHHHHHHHH/rB:;;s1s3;s2;s3s5;s1;s2;d1;d2;s4;s5;s6;s3;s3;s4;s5;s6;s11;s12;s13;/rC:;-2.5,-4.3301,0;-1,-1.7321,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;-2,-5.1962,0;1,0,0;-3.5,-4.3301,0;.366,-1.366,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.567,-3.7141,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-.201,-2.8481,0;

Duplicates DB03212

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03212.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03212.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03212.sdf

Formula	C₆H₈O₇
MW	192.13
InChIKey	WZLURCXZSPTANB-MZCCMFBQNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.65
logP	-2.3716
PSA	135.29
MR	37.985
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.47939
PM7_Total_Energy_ev	-2914.32854
PM7_Electronic_Energy_ev	-14176.46147
PM7_Dipole_Debye	5.40599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.356
PM7_LUMO_Energy_ev	8.664
PM7_COSMO_Area_square_ang	196.84
PM7_COSMO_Volue_cubic_ang	201.5
PM7_Electron_Affinity_ev	-8.664
PM7_Ionization_Energy_ev	2.356
PM7_Energy_Gap_ev	11.02
PM7_Global_Hardness_ev	5.51
PM7_Global_Softness_ev	0.18148820326678766
PM7_Chemical_Potential_ev	3.154
PM7_Electronigativity_ev	-3.154
PM7_Back_Donation_Energy_ev	-1.3775
PM7_Electrophilicity_ev	0.902696551724138
OPENEYE_Name	(2~{R},3~{S},5~{S})-2,3,5-trihydroxyhexanedioate
SMILES	C(=O)(C(CC(C(C(=O)[O-])O)O)O)[O-]
Canonical_SMILES	OC(=O)[C@H](C[C@@H]([C@H](C(=O)O)O)O)O
InChI	1/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/fC6H8O7/q-2
InChI_3D	1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/t2-,3-,4+/m0/s1
AuxInfo	1/1/N:3,6,4,5,1,2,13,11,12,7,9,8,10/E:(10,11)(12,13)/F:m/E:m/rA:21cCCCCCCO-O-OOOOOHHHHHHHH/rB:;;s1s3;s2;s3s5;s1;s2;d1;d2;s4;s5;s6;s3;s3;s4;s5;s6;s11;s12;s13;/rC:;-2.5,-4.3301,0;-1,-1.7321,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;-2,-5.1962,0;1,0,0;-3.5,-4.3301,0;.366,-1.366,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.567,-3.7141,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-.201,-2.8481,0;
Duplicates	DB03212
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03212.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03212.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03212.sdf