CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01642 (1883)

Formula C₇H₁₄O₆

MW 194.18

InChIKey HOVAGTYPODGVJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP -2.5673

PSA 99.38

MR 40.4662

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.44318

PM7_Total_Energy_ev -2820.18992

PM7_Electronic_Energy_ev -15720.1494

PM7_Dipole_Debye 1.17514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.429

PM7_LUMO_Energy_ev 1.116

PM7_COSMO_Area_square_ang 207.82

PM7_COSMO_Volue_cubic_ang 218.44

PM7_Electron_Affinity_ev -1.116

PM7_Ionization_Energy_ev 10.429

PM7_Energy_Gap_ev 11.545

PM7_Global_Hardness_ev 5.7725

PM7_Global_Softness_ev 0.17323516673884798

PM7_Chemical_Potential_ev -4.6565

PM7_Electronigativity_ev 4.6565

PM7_Back_Donation_Energy_ev -1.443125

PM7_Electrophilicity_ev 1.8781283889129494

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OC)CO)O)O

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

InChI 1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3

InChI_3D 1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1

AuxInfo 1/0/N:6,7,4,2,1,3,5,12,10,9,11,13,8/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s4s5;s1;s2;s3;s7;s5s6;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates DB01642;DB01979;DB02100;DB04046

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01642.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01642.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01642.sdf

Formula	C₇H₁₄O₆
MW	194.18
InChIKey	HOVAGTYPODGVJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	-2.5673
PSA	99.38
MR	40.4662
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.44318
PM7_Total_Energy_ev	-2820.18992
PM7_Electronic_Energy_ev	-15720.1494
PM7_Dipole_Debye	1.17514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.429
PM7_LUMO_Energy_ev	1.116
PM7_COSMO_Area_square_ang	207.82
PM7_COSMO_Volue_cubic_ang	218.44
PM7_Electron_Affinity_ev	-1.116
PM7_Ionization_Energy_ev	10.429
PM7_Energy_Gap_ev	11.545
PM7_Global_Hardness_ev	5.7725
PM7_Global_Softness_ev	0.17323516673884798
PM7_Chemical_Potential_ev	-4.6565
PM7_Electronigativity_ev	4.6565
PM7_Back_Donation_Energy_ev	-1.443125
PM7_Electrophilicity_ev	1.8781283889129494
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC)CO)O)O
Canonical_SMILES	CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3
InChI_3D	1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
AuxInfo	1/0/N:6,7,4,2,1,3,5,12,10,9,11,13,8/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s4s5;s1;s2;s3;s7;s5s6;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	DB01642;DB01979;DB02100;DB04046
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01642.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01642.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01642.sdf