CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14482_m2_t0 (11884)

Formula C₆H₇O₆

MW 175.12

InChIKey CIWBSHSKHKDKBQ-ODVXCOICNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP -1.4074

PSA 107.22

MR 35.1202

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.89138

PM7_Total_Energy_ev -2604.70164

PM7_Electronic_Energy_ev -12461.73797

PM7_Dipole_Debye 4.9015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.159

PM7_LUMO_Energy_ev 4.57

PM7_COSMO_Area_square_ang 179.62

PM7_COSMO_Volue_cubic_ang 181.04

PM7_Electron_Affinity_ev -4.57

PM7_Ionization_Energy_ev 4.159

PM7_Energy_Gap_ev 8.729

PM7_Global_Hardness_ev 4.3645

PM7_Global_Softness_ev 0.2291213197388017

PM7_Chemical_Potential_ev 0.2055

PM7_Electronigativity_ev -0.2055

PM7_Back_Donation_Energy_ev -1.091125

PM7_Electrophilicity_ev 0.004837925306449765

OPENEYE_Name (2~{R})-2-[(1~{S})-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2~{H}-furan-3-olate

SMILES C1(=C(C(OC1=O)C(CO)O)[O-])O

Canonical_SMILES OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O

InChI 1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/fC6H7O6/h9h/q-1

InChI_3D 1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

AuxInfo 1/1/N:5,6,2,1,4,3,11,12,7,10,8,9/F:m/rA:19cCCCCCCO-OOOOOHHHHHHH/rB:d1;s1;s2;;s4s5;s2;d3;s3s4;s1;s5;s6;s4;s5;s5;s6;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6908,3.3319,0;2.1899,2.4664,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;3.1918,4.1974,0;3.0554,1.9655,0;1.7697,.7476,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;-.3861,-1.2653,0;3.6918,4.1969,0;3.0549,1.4655,0;

Duplicates DB14482_m2_t0;DB14483_m2_t0;DB14483_m3_t0;DB14484_m2_t0;DB14484_m3_t0;DB14485_m2_t0;DB14485_m3_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14482_m2_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14482_m2_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14482_m2_t0.sdf

Formula	C₆H₇O₆
MW	175.12
InChIKey	CIWBSHSKHKDKBQ-ODVXCOICNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	-1.4074
PSA	107.22
MR	35.1202
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.89138
PM7_Total_Energy_ev	-2604.70164
PM7_Electronic_Energy_ev	-12461.73797
PM7_Dipole_Debye	4.9015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.159
PM7_LUMO_Energy_ev	4.57
PM7_COSMO_Area_square_ang	179.62
PM7_COSMO_Volue_cubic_ang	181.04
PM7_Electron_Affinity_ev	-4.57
PM7_Ionization_Energy_ev	4.159
PM7_Energy_Gap_ev	8.729
PM7_Global_Hardness_ev	4.3645
PM7_Global_Softness_ev	0.2291213197388017
PM7_Chemical_Potential_ev	0.2055
PM7_Electronigativity_ev	-0.2055
PM7_Back_Donation_Energy_ev	-1.091125
PM7_Electrophilicity_ev	0.004837925306449765
OPENEYE_Name	(2~{R})-2-[(1~{S})-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2~{H}-furan-3-olate
SMILES	C1(=C(C(OC1=O)C(CO)O)[O-])O
Canonical_SMILES	OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O
InChI	1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/fC6H7O6/h9h/q-1
InChI_3D	1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
AuxInfo	1/1/N:5,6,2,1,4,3,11,12,7,10,8,9/F:m/rA:19cCCCCCCO-OOOOOHHHHHHH/rB:d1;s1;s2;;s4s5;s2;d3;s3s4;s1;s5;s6;s4;s5;s5;s6;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6908,3.3319,0;2.1899,2.4664,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;3.1918,4.1974,0;3.0554,1.9655,0;1.7697,.7476,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;-.3861,-1.2653,0;3.6918,4.1969,0;3.0549,1.4655,0;
Duplicates	DB14482_m2_t0;DB14483_m2_t0;DB14483_m3_t0;DB14484_m2_t0;DB14484_m3_t0;DB14485_m2_t0;DB14485_m3_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14482_m2_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14482_m2_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14482_m2_t0.sdf