CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03152 (3426)

Formula C₁₄H₂₈O₆

MW 292.37

InChIKey BVHPDIWLWHHJPD-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 -288.03525

PM7_Total_Energy_ev -3869.90409

PM7_Electronic_Energy_ev -26804.39761

PM7_Dipole_Debye 2.14046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.011

PM7_LUMO_Energy_ev 1.187

PM7_COSMO_Area_square_ang 351.53

PM7_COSMO_Volue_cubic_ang 376.33

PM7_Electron_Affinity_ev -1.187

PM7_Ionization_Energy_ev 10.011

PM7_Energy_Gap_ev 11.198

PM7_Global_Hardness_ev 5.599

PM7_Global_Softness_ev 0.1786033220217896

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -1.39975

PM7_Electrophilicity_ev 1.7383232720128594

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

SMILES C1(C(C(OC(C1OCCCCCCCC)O)CO)O)O

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

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

InChI_3D 1S/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/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;s5;s7;s3s14;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;10.471,2.1813,0;-1.4725,3.1448,0;9.486,2.0086,0;8.5011,1.8359,0;7.5161,1.6632,0;6.5311,1.4905,0;5.5461,1.3178,0;4.5612,1.1451,0;3.5762,.9724,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;-1.8182,4.0831,0;2.5912,.7997,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;10.5574,1.6888,0;10.3847,2.6738,0;10.9635,2.2676,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.3997,2.5011,0;9.5724,1.5161,0;8.4147,2.3284,0;8.5874,1.3434,0;7.4297,2.1557,0;7.6024,1.1707,0;6.4448,1.983,0;6.6175,.998,0;5.4598,1.8103,0;5.6325,.8253,0;4.4748,1.6376,0;4.6475,.6526,0;3.4898,1.4649,0;3.6625,.4799,0;.9521,-1.8113,0;-1.9551,-1.2359,0;.8933,2.8253,0;-2.311,4.168,0;

Duplicates DB03152

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03152.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03152.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03152.sdf

Formula	C₁₄H₂₈O₆
MW	292.37
InChIKey	BVHPDIWLWHHJPD-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	-288.03525
PM7_Total_Energy_ev	-3869.90409
PM7_Electronic_Energy_ev	-26804.39761
PM7_Dipole_Debye	2.14046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.011
PM7_LUMO_Energy_ev	1.187
PM7_COSMO_Area_square_ang	351.53
PM7_COSMO_Volue_cubic_ang	376.33
PM7_Electron_Affinity_ev	-1.187
PM7_Ionization_Energy_ev	10.011
PM7_Energy_Gap_ev	11.198
PM7_Global_Hardness_ev	5.599
PM7_Global_Softness_ev	0.1786033220217896
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-1.39975
PM7_Electrophilicity_ev	1.7383232720128594
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3-octoxy-tetrahydropyran-2,4,5-triol
SMILES	C1(C(C(OC(C1OCCCCCCCC)O)CO)O)O
Canonical_SMILES	CCCCCCCCO[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)CO
InChI	1/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3
InChI_3D	1S/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/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;s5;s7;s3s14;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;10.471,2.1813,0;-1.4725,3.1448,0;9.486,2.0086,0;8.5011,1.8359,0;7.5161,1.6632,0;6.5311,1.4905,0;5.5461,1.3178,0;4.5612,1.1451,0;3.5762,.9724,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;-1.8182,4.0831,0;2.5912,.7997,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;10.5574,1.6888,0;10.3847,2.6738,0;10.9635,2.2676,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.3997,2.5011,0;9.5724,1.5161,0;8.4147,2.3284,0;8.5874,1.3434,0;7.4297,2.1557,0;7.6024,1.1707,0;6.4448,1.983,0;6.6175,.998,0;5.4598,1.8103,0;5.6325,.8253,0;4.4748,1.6376,0;4.6475,.6526,0;3.4898,1.4649,0;3.6625,.4799,0;.9521,-1.8113,0;-1.9551,-1.2359,0;.8933,2.8253,0;-2.311,4.168,0;
Duplicates	DB03152
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03152.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03152.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03152.sdf