CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04680 (4999)

Formula C₁₆H₃₀O₈

MW 350.41

InChIKey ZJZBQHWSENWEMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP -0.2934

PSA 125.68

MR 85.0142

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.09023

PM7_Total_Energy_ev -4733.565

PM7_Electronic_Energy_ev -33597.13868

PM7_Dipole_Debye 1.05008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.521

PM7_LUMO_Energy_ev 0.897

PM7_COSMO_Area_square_ang 400.87

PM7_COSMO_Volue_cubic_ang 433.28

PM7_Electron_Affinity_ev -0.897

PM7_Ionization_Energy_ev 10.521

PM7_Energy_Gap_ev 11.418

PM7_Global_Hardness_ev 5.709

PM7_Global_Softness_ev 0.17516202487300753

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.42725

PM7_Electrophilicity_ev 2.027968470835523

OPENEYE_Name methyl 9-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxynonanoate

SMILES C(=O)(CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O)OC

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

InChI 1/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3

InChI_3D 1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1

AuxInfo 1/0/N:7,12,13,11,14,10,15,8,16,9,5,1,3,2,4,6,22,17,20,19,21,23,24,18/rA:54cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;s12;s13;s14;s15;d1;s5s6;s2;s3;s4;s9;s1s7;s6s16;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:4.3246,10.8861,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.0306,12.593,0;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;5.3101,11.0559,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.6849,11.6547,0;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;3.5614,12.7659,0;4.4998,12.4202,0;4.2034,13.0622,0;4.4481,9.7749,0;3.5098,10.1206,0;-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 DB04680

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04680.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04680.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04680.sdf

Formula	C₁₆H₃₀O₈
MW	350.41
InChIKey	ZJZBQHWSENWEMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	-0.2934
PSA	125.68
MR	85.0142
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.09023
PM7_Total_Energy_ev	-4733.565
PM7_Electronic_Energy_ev	-33597.13868
PM7_Dipole_Debye	1.05008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.521
PM7_LUMO_Energy_ev	0.897
PM7_COSMO_Area_square_ang	400.87
PM7_COSMO_Volue_cubic_ang	433.28
PM7_Electron_Affinity_ev	-0.897
PM7_Ionization_Energy_ev	10.521
PM7_Energy_Gap_ev	11.418
PM7_Global_Hardness_ev	5.709
PM7_Global_Softness_ev	0.17516202487300753
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.42725
PM7_Electrophilicity_ev	2.027968470835523
OPENEYE_Name	methyl 9-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxynonanoate
SMILES	C(=O)(CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O)OC
Canonical_SMILES	COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3
InChI_3D	1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1
AuxInfo	1/0/N:7,12,13,11,14,10,15,8,16,9,5,1,3,2,4,6,22,17,20,19,21,23,24,18/rA:54cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;s12;s13;s14;s15;d1;s5s6;s2;s3;s4;s9;s1s7;s6s16;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:4.3246,10.8861,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.0306,12.593,0;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;5.3101,11.0559,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.6849,11.6547,0;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;3.5614,12.7659,0;4.4998,12.4202,0;4.2034,13.0622,0;4.4481,9.7749,0;3.5098,10.1206,0;-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	DB04680
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04680.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04680.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04680.sdf