CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07923 (7428)

Formula C₁₄H₂₈O₆

MW 292.37

InChIKey HEGSGKPQLMEBJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 9

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 1.4

logP 0.1634

PSA 99.38

MR 74.1152

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.44194

PM7_Total_Energy_ev -3870.1687

PM7_Electronic_Energy_ev -27636.89681

PM7_Dipole_Debye 1.61994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.138

PM7_LUMO_Energy_ev 1.093

PM7_COSMO_Area_square_ang 343.2

PM7_COSMO_Volue_cubic_ang 372.69

PM7_Electron_Affinity_ev -1.093

PM7_Ionization_Energy_ev 10.138

PM7_Energy_Gap_ev 11.231

PM7_Global_Hardness_ev 5.6155

PM7_Global_Softness_ev 0.1780785326328911

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -1.403875

PM7_Electrophilicity_ev 1.8211206704656753

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

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

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

InChI 1/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3

InChI_3D 1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12-,13+,14+/m0/s1

AuxInfo 1/0/N:6,8,9,10,11,12,13,14,7,4,2,1,3,5,19,17,16,18,20,15/rA:48cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s12;s13;s4s5;s1;s2;s3;s7;s5s14;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9789,9.9478,0;-1.4725,3.1448,0;3.6332,9.0094,0;3.2875,8.0711,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;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;3.5098,10.1206,0;4.4481,9.7749,0;4.1518,10.4169,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1024,8.8366,0;3.164,9.1823,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates DB07923;DB07924

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07923.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07923.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07923.sdf

Formula	C₁₄H₂₈O₆
MW	292.37
InChIKey	HEGSGKPQLMEBJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	9
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	1.4
logP	0.1634
PSA	99.38
MR	74.1152
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.44194
PM7_Total_Energy_ev	-3870.1687
PM7_Electronic_Energy_ev	-27636.89681
PM7_Dipole_Debye	1.61994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.138
PM7_LUMO_Energy_ev	1.093
PM7_COSMO_Area_square_ang	343.2
PM7_COSMO_Volue_cubic_ang	372.69
PM7_Electron_Affinity_ev	-1.093
PM7_Ionization_Energy_ev	10.138
PM7_Energy_Gap_ev	11.231
PM7_Global_Hardness_ev	5.6155
PM7_Global_Softness_ev	0.1780785326328911
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-1.403875
PM7_Electrophilicity_ev	1.8211206704656753
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-octoxy-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OCCCCCCCC)CO)O)O
Canonical_SMILES	CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3
InChI_3D	1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12-,13+,14+/m0/s1
AuxInfo	1/0/N:6,8,9,10,11,12,13,14,7,4,2,1,3,5,19,17,16,18,20,15/rA:48cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s12;s13;s4s5;s1;s2;s3;s7;s5s14;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9789,9.9478,0;-1.4725,3.1448,0;3.6332,9.0094,0;3.2875,8.0711,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;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;3.5098,10.1206,0;4.4481,9.7749,0;4.1518,10.4169,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1024,8.8366,0;3.164,9.1823,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	DB07923;DB07924
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07923.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07923.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07923.sdf