CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08830_t1 (8464)

Formula C₆H₆O₆

MW 174.11

InChIKey JMMUPWYGEQCUML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

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 -1.78

logP -1.7649

PSA 104.06

MR 33.7484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.12087

PM7_Total_Energy_ev -2587.79421

PM7_Electronic_Energy_ev -11974.91041

PM7_Dipole_Debye 4.00811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.215

PM7_LUMO_Energy_ev -1.877

PM7_COSMO_Area_square_ang 181.68

PM7_COSMO_Volue_cubic_ang 178.15

PM7_Electron_Affinity_ev 1.877

PM7_Ionization_Energy_ev 10.215

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -6.046

PM7_Electronigativity_ev 6.046

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 4.384038858239386

OPENEYE_Name 5-[(1~{S})-1,2-dihydroxyethyl]-4-hydroxy-furan-2,3-dione

SMILES C1(=O)C(=C(OC1=O)C(CO)O)O

Canonical_SMILES OC[C@@H](C1=C(O)C(=O)C(=O)O1)O

InChI 1/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-9H,1H2

InChI_3D 1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-9H,1H2/t2-/m0/s1

AuxInfo 1/0/N:5,6,2,1,4,3,11,12,8,7,9,10/rA:18cCCCCCCOOOOOOHHHHHH/rB:s1;s1;d2;;s4s5;d1;s2;d3;s3s4;s5;s6;s5;s5;s6;s8;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;4.1678,1.8749,0;1.9571,2.211,0;3.0624,2.0429,0;3.3701,1.0914,0;2.4186,.7837,0;2.0856,-.7581,0;4.2724,2.3638,0;1.4682,2.3156,0;

Duplicates DB08830_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08830_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08830_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08830_t1.sdf

Formula	C₆H₆O₆
MW	174.11
InChIKey	JMMUPWYGEQCUML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
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	-1.78
logP	-1.7649
PSA	104.06
MR	33.7484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.12087
PM7_Total_Energy_ev	-2587.79421
PM7_Electronic_Energy_ev	-11974.91041
PM7_Dipole_Debye	4.00811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.215
PM7_LUMO_Energy_ev	-1.877
PM7_COSMO_Area_square_ang	181.68
PM7_COSMO_Volue_cubic_ang	178.15
PM7_Electron_Affinity_ev	1.877
PM7_Ionization_Energy_ev	10.215
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-6.046
PM7_Electronigativity_ev	6.046
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	4.384038858239386
OPENEYE_Name	5-[(1~{S})-1,2-dihydroxyethyl]-4-hydroxy-furan-2,3-dione
SMILES	C1(=O)C(=C(OC1=O)C(CO)O)O
Canonical_SMILES	OC[C@@H](C1=C(O)C(=O)C(=O)O1)O
InChI	1/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-9H,1H2
InChI_3D	1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-9H,1H2/t2-/m0/s1
AuxInfo	1/0/N:5,6,2,1,4,3,11,12,8,7,9,10/rA:18cCCCCCCOOOOOOHHHHHH/rB:s1;s1;d2;;s4s5;d1;s2;d3;s3s4;s5;s6;s5;s5;s6;s8;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;4.1678,1.8749,0;1.9571,2.211,0;3.0624,2.0429,0;3.3701,1.0914,0;2.4186,.7837,0;2.0856,-.7581,0;4.2724,2.3638,0;1.4682,2.3156,0;
Duplicates	DB08830_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08830_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08830_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08830_t1.sdf