CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14474 (11882)

Formula C₆H₁₂O₅

MW 164.16

InChIKey JNYAEWCLZODPBN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -2.5398

PSA 90.15

MR 34.5742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.72256

PM7_Total_Energy_ev -2375.28037

PM7_Electronic_Energy_ev -12082.73487

PM7_Dipole_Debye 2.24709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.099

PM7_LUMO_Energy_ev 1.573

PM7_COSMO_Area_square_ang 182.77

PM7_COSMO_Volue_cubic_ang 187.13

PM7_Electron_Affinity_ev -1.573

PM7_Ionization_Energy_ev 10.099

PM7_Energy_Gap_ev 11.672

PM7_Global_Hardness_ev 5.836

PM7_Global_Softness_ev 0.17135023989033585

PM7_Chemical_Potential_ev -4.263

PM7_Electronigativity_ev 4.263

PM7_Back_Donation_Energy_ev -1.459

PM7_Electrophilicity_ev 1.5569884338588074

OPENEYE_Name (2~{R},3~{R},4~{S})-2-[(1~{R})-1,2-dihydroxyethyl]tetrahydrofuran-3,4-diol

SMILES C1C(C(C(O1)C(CO)O)O)O

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

InChI 1/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2

InChI_3D 1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1

AuxInfo 1/0/N:5,1,6,2,3,4,10,11,8,9,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;;s4s5;s1s4;s2;s3;s5;s6;s1;s1;s2;s3;s4;s5;s5;s6;s8;s9;s10;s11;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.6908,3.3319,0;2.1899,2.4664,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.1918,4.1974,0;3.0554,1.9655,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.6918,4.1969,0;3.0549,1.4655,0;

Duplicates DB14474

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14474.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14474.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14474.sdf

Formula	C₆H₁₂O₅
MW	164.16
InChIKey	JNYAEWCLZODPBN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-2.5398
PSA	90.15
MR	34.5742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.72256
PM7_Total_Energy_ev	-2375.28037
PM7_Electronic_Energy_ev	-12082.73487
PM7_Dipole_Debye	2.24709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.099
PM7_LUMO_Energy_ev	1.573
PM7_COSMO_Area_square_ang	182.77
PM7_COSMO_Volue_cubic_ang	187.13
PM7_Electron_Affinity_ev	-1.573
PM7_Ionization_Energy_ev	10.099
PM7_Energy_Gap_ev	11.672
PM7_Global_Hardness_ev	5.836
PM7_Global_Softness_ev	0.17135023989033585
PM7_Chemical_Potential_ev	-4.263
PM7_Electronigativity_ev	4.263
PM7_Back_Donation_Energy_ev	-1.459
PM7_Electrophilicity_ev	1.5569884338588074
OPENEYE_Name	(2~{R},3~{R},4~{S})-2-[(1~{R})-1,2-dihydroxyethyl]tetrahydrofuran-3,4-diol
SMILES	C1C(C(C(O1)C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]1OC[C@@H]([C@H]1O)O)O
InChI	1/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2
InChI_3D	1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1
AuxInfo	1/0/N:5,1,6,2,3,4,10,11,8,9,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;;s4s5;s1s4;s2;s3;s5;s6;s1;s1;s2;s3;s4;s5;s5;s6;s8;s9;s10;s11;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.6908,3.3319,0;2.1899,2.4664,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.1918,4.1974,0;3.0554,1.9655,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.6918,4.1969,0;3.0549,1.4655,0;
Duplicates	DB14474
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14474.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14474.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14474.sdf