CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00126_t1 (22)

Formula C₆H₈O₆

MW 176.13

InChIKey LPYXWGMUVRGUOY-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 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP -0.5779

PSA 114.29

MR 36.8736

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.37155

PM7_Total_Energy_ev -2614.92698

PM7_Electronic_Energy_ev -12614.93093

PM7_Dipole_Debye 5.03216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.018

PM7_COSMO_Area_square_ang 183.48

PM7_COSMO_Volue_cubic_ang 180.58

PM7_Electron_Affinity_ev 0.018

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -4.4115

PM7_Electronigativity_ev 4.4115

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.2147868726527826

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

SMILES c1(c(c(oc1O)C(CO)O)O)O

Canonical_SMILES OC[C@@H](c1oc(c(c1O)O)O)O

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

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

AuxInfo 1/0/N:5,6,2,1,4,3,11,12,10,9,7,8/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:s1;d1;d2;;s4s5;s3;s3s4;s1;s2;s5;s6;s5;s5;s6;s7;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.5883,-.8097,0;4.1678,1.8749,0;1.9571,2.211,0;3.0624,2.0429,0;3.3701,1.0914,0;2.4186,.7837,0;-1.6291,.9257,0;-.3861,-1.2653,0;2.0856,-.7581,0;4.2724,2.3638,0;1.4682,2.3156,0;

Duplicates DB00126_t1;DB14482_m2_t1;DB14483_m2_t1;DB14483_m3_t1;DB14484_m2_t1;DB14484_m3_t1;DB14485_m2_t1;DB14485_m3_t1;DB14486_m1_t1;DB14490_m1_t1;DB14490_m2_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00126_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00126_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00126_t1.sdf

Formula	C₆H₈O₆
MW	176.13
InChIKey	LPYXWGMUVRGUOY-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	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	-0.5779
PSA	114.29
MR	36.8736
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.37155
PM7_Total_Energy_ev	-2614.92698
PM7_Electronic_Energy_ev	-12614.93093
PM7_Dipole_Debye	5.03216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.018
PM7_COSMO_Area_square_ang	183.48
PM7_COSMO_Volue_cubic_ang	180.58
PM7_Electron_Affinity_ev	0.018
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-4.4115
PM7_Electronigativity_ev	4.4115
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.2147868726527826
OPENEYE_Name	5-[(1~{S})-1,2-dihydroxyethyl]furan-2,3,4-triol
SMILES	c1(c(c(oc1O)C(CO)O)O)O
Canonical_SMILES	OC[C@@H](c1oc(c(c1O)O)O)O
InChI	1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-11H,1H2
InChI_3D	1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-11H,1H2/t2-/m0/s1
AuxInfo	1/0/N:5,6,2,1,4,3,11,12,10,9,7,8/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:s1;d1;d2;;s4s5;s3;s3s4;s1;s2;s5;s6;s5;s5;s6;s7;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.5883,-.8097,0;4.1678,1.8749,0;1.9571,2.211,0;3.0624,2.0429,0;3.3701,1.0914,0;2.4186,.7837,0;-1.6291,.9257,0;-.3861,-1.2653,0;2.0856,-.7581,0;4.2724,2.3638,0;1.4682,2.3156,0;
Duplicates	DB00126_t1;DB14482_m2_t1;DB14483_m2_t1;DB14483_m3_t1;DB14484_m2_t1;DB14484_m3_t1;DB14485_m2_t1;DB14485_m3_t1;DB14486_m1_t1;DB14490_m1_t1;DB14490_m2_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00126_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00126_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00126_t1.sdf