CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00126_t0 (21)

Formula C₆H₈O₆

MW 176.13

InChIKey CIWBSHSKHKDKBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP -1.4074

PSA 107.22

MR 35.1202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.26749

PM7_Total_Energy_ev -2615.65051

PM7_Electronic_Energy_ev -12703.34853

PM7_Dipole_Debye 3.57694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.651

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 183.58

PM7_COSMO_Volue_cubic_ang 184.67

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 9.651

PM7_Energy_Gap_ev 9.127

PM7_Global_Hardness_ev 4.5635

PM7_Global_Softness_ev 0.21913005368686314

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.140875

PM7_Electrophilicity_ev 2.835833926810562

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

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

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 1/0/N:5,6,2,1,4,3,11,12,10,9,7,8/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:d1;s1;s2;;s4s5;d3;s3s4;s1;s2;s5;s6;s4;s5;s5;s6;s9;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;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.5883,-.8097,0;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;2.0856,-.7581,0;3.6918,4.1969,0;3.0549,1.4655,0;

Duplicates DB00126_t0;DB14486_m1_t0;DB14490_m2_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00126_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00126_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00126_t0.sdf

Formula	C₆H₈O₆
MW	176.13
InChIKey	CIWBSHSKHKDKBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	-1.4074
PSA	107.22
MR	35.1202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.26749
PM7_Total_Energy_ev	-2615.65051
PM7_Electronic_Energy_ev	-12703.34853
PM7_Dipole_Debye	3.57694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.651
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	183.58
PM7_COSMO_Volue_cubic_ang	184.67
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	9.651
PM7_Energy_Gap_ev	9.127
PM7_Global_Hardness_ev	4.5635
PM7_Global_Softness_ev	0.21913005368686314
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.140875
PM7_Electrophilicity_ev	2.835833926810562
OPENEYE_Name	(2~{R})-2-[(1~{S})-1,2-dihydroxyethyl]-3,4-dihydroxy-2~{H}-furan-5-one
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
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	1/0/N:5,6,2,1,4,3,11,12,10,9,7,8/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:d1;s1;s2;;s4s5;d3;s3s4;s1;s2;s5;s6;s4;s5;s5;s6;s9;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;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.5883,-.8097,0;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;2.0856,-.7581,0;3.6918,4.1969,0;3.0549,1.4655,0;
Duplicates	DB00126_t0;DB14486_m1_t0;DB14490_m2_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00126_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00126_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00126_t0.sdf