CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03194 (3465)

Formula C₇H₁₄O₅

MW 178.18

InChIKey OHWCAVRRXKJCRB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP -1.5397

PSA 79.15

MR 39.3044

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.41816

PM7_Total_Energy_ev -2525.24297

PM7_Electronic_Energy_ev -14028.48969

PM7_Dipole_Debye 3.58952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.414

PM7_LUMO_Energy_ev 1.243

PM7_COSMO_Area_square_ang 196.65

PM7_COSMO_Volue_cubic_ang 206.92

PM7_Electron_Affinity_ev -1.243

PM7_Ionization_Energy_ev 10.414

PM7_Energy_Gap_ev 11.657

PM7_Global_Hardness_ev 5.8285

PM7_Global_Softness_ev 0.1715707300334563

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -1.457125

PM7_Electrophilicity_ev 1.8037925924337308

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

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

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

InChI 1/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3

InChI_3D 1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7-/m0/s1

AuxInfo 1/0/N:6,7,4,2,1,3,5,10,9,11,12,8/rA:26cCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s4s5;s1;s2;s3;s5s7;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;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;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates DB03194;DB03879

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03194.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03194.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03194.sdf

Formula	C₇H₁₄O₅
MW	178.18
InChIKey	OHWCAVRRXKJCRB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	-1.5397
PSA	79.15
MR	39.3044
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.41816
PM7_Total_Energy_ev	-2525.24297
PM7_Electronic_Energy_ev	-14028.48969
PM7_Dipole_Debye	3.58952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.414
PM7_LUMO_Energy_ev	1.243
PM7_COSMO_Area_square_ang	196.65
PM7_COSMO_Volue_cubic_ang	206.92
PM7_Electron_Affinity_ev	-1.243
PM7_Ionization_Energy_ev	10.414
PM7_Energy_Gap_ev	11.657
PM7_Global_Hardness_ev	5.8285
PM7_Global_Softness_ev	0.1715707300334563
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-1.457125
PM7_Electrophilicity_ev	1.8037925924337308
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-methoxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC)C)O)O
Canonical_SMILES	CO[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3
InChI_3D	1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7-/m0/s1
AuxInfo	1/0/N:6,7,4,2,1,3,5,10,9,11,12,8/rA:26cCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s4s5;s1;s2;s3;s5s7;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;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;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	DB03194;DB03879
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03194.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03194.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03194.sdf