CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02695 (2970)

Formula C₁₁H₂₂O₆

MW 250.29

InChIKey RYIWDDCNJPSPRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 6

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 -0.08

logP -1.0069

PSA 99.38

MR 59.6942

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.22493

PM7_Total_Energy_ev -3420.25664

PM7_Electronic_Energy_ev -22562.64492

PM7_Dipole_Debye 2.78786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.415

PM7_LUMO_Energy_ev 1.309

PM7_COSMO_Area_square_ang 286.01

PM7_COSMO_Volue_cubic_ang 306.73

PM7_Electron_Affinity_ev -1.309

PM7_Ionization_Energy_ev 10.415

PM7_Energy_Gap_ev 11.724

PM7_Global_Hardness_ev 5.862

PM7_Global_Softness_ev 0.17059024223814398

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -1.4655

PM7_Electrophilicity_ev 1.7681515694302286

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

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

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

InChI 1/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3

InChI_3D 1S/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3/t7-,8-,9+,10+,11+/m1/s1

AuxInfo 1/0/N:6,8,9,10,11,7,4,2,1,3,5,16,14,13,15,17,12/rA:39cCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s4s5;s1;s2;s3;s7;s5s11;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.9418,7.1327,0;-1.4725,3.1448,0;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;2.4726,7.3056,0;3.411,6.9599,0;3.1146,7.6019,0;-1.9417,2.9719,0;-1.0033,3.3177,0;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 DB02695

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02695.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02695.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02695.sdf

Formula	C₁₁H₂₂O₆
MW	250.29
InChIKey	RYIWDDCNJPSPRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	6
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	-0.08
logP	-1.0069
PSA	99.38
MR	59.6942
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.22493
PM7_Total_Energy_ev	-3420.25664
PM7_Electronic_Energy_ev	-22562.64492
PM7_Dipole_Debye	2.78786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.415
PM7_LUMO_Energy_ev	1.309
PM7_COSMO_Area_square_ang	286.01
PM7_COSMO_Volue_cubic_ang	306.73
PM7_Electron_Affinity_ev	-1.309
PM7_Ionization_Energy_ev	10.415
PM7_Energy_Gap_ev	11.724
PM7_Global_Hardness_ev	5.862
PM7_Global_Softness_ev	0.17059024223814398
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-1.4655
PM7_Electrophilicity_ev	1.7681515694302286
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-pentoxy-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OCCCCC)CO)O)O
Canonical_SMILES	CCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3
InChI_3D	1S/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3/t7-,8-,9+,10+,11+/m1/s1
AuxInfo	1/0/N:6,8,9,10,11,7,4,2,1,3,5,16,14,13,15,17,12/rA:39cCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s4s5;s1;s2;s3;s7;s5s11;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.9418,7.1327,0;-1.4725,3.1448,0;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;2.4726,7.3056,0;3.411,6.9599,0;3.1146,7.6019,0;-1.9417,2.9719,0;-1.0033,3.3177,0;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	DB02695
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02695.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02695.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02695.sdf