CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07633 (7114)

Formula C₂₀H₃₈O₉

MW 422.51

InChIKey FBVFDKBCZLMLQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 9

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 0.0444

PSA 138.07

MR 104.175

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.85037

PM7_Total_Energy_ev -5627.76635

PM7_Electronic_Energy_ev -49338.91859

PM7_Dipole_Debye 4.60626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.01

PM7_LUMO_Energy_ev 1.285

PM7_COSMO_Area_square_ang 454.54

PM7_COSMO_Volue_cubic_ang 534.69

PM7_Electron_Affinity_ev -1.285

PM7_Ionization_Energy_ev 10.01

PM7_Energy_Gap_ev 11.295

PM7_Global_Hardness_ev 5.6475

PM7_Global_Softness_ev 0.17706949977866313

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.411875

PM7_Electrophilicity_ev 1.6849407923860116

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[(2~{R},3~{R},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-2-octoxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

SMILES C1C(C(OC(C1OC2C(C(C(C(O2)C)O)O)O)OCCCCCCCC)CO)O

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

InChI 1/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3

InChI_3D 1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1

AuxInfo 1/0/N:12,11,14,15,16,17,18,19,20,1,13,8,2,3,7,5,4,6,9,10,27,23,25,24,26,29,22,28,21/rA:67cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2;s5;s3;s6;s8;;s7;s12;s14;s15;s16;s17;s18;s19;s7s9;s8s10;s2;s4;s5;s6;s13;s3s10;s9s20;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;5.3113,.9776,0;5.3172,-.0224,0;4.4452,1.4776,0;-.8675,1.5027,0;4.4481,-.5276,0;.8675,1.5027,0;3.5762,.9724,0;3.3325,-1.8759,0;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;3.5732,-.0327,0;-1.4629,-1.1481,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;-1.8182,4.0831,0;2.5912,.7997,0;1.2132,2.441,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;5.804,.8927,0;5.49,-.4915,0;4.7662,1.8609,0;-1.3597,1.4149,0;4.7714,-.909,0;1.3597,1.4149,0;3.4047,1.4421,0;3.7178,-2.1946,0;2.9473,-1.5571,0;3.0138,-2.2611,0;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;-1.9551,-1.2359,0;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;-2.311,4.168,0;

Duplicates DB07633

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07633.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07633.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07633.sdf

Formula	C₂₀H₃₈O₉
MW	422.51
InChIKey	FBVFDKBCZLMLQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	9
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	0.0444
PSA	138.07
MR	104.175
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.85037
PM7_Total_Energy_ev	-5627.76635
PM7_Electronic_Energy_ev	-49338.91859
PM7_Dipole_Debye	4.60626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.01
PM7_LUMO_Energy_ev	1.285
PM7_COSMO_Area_square_ang	454.54
PM7_COSMO_Volue_cubic_ang	534.69
PM7_Electron_Affinity_ev	-1.285
PM7_Ionization_Energy_ev	10.01
PM7_Energy_Gap_ev	11.295
PM7_Global_Hardness_ev	5.6475
PM7_Global_Softness_ev	0.17706949977866313
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.411875
PM7_Electrophilicity_ev	1.6849407923860116
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[(2~{R},3~{R},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-2-octoxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1C(C(OC(C1OC2C(C(C(C(O2)C)O)O)O)OCCCCCCCC)CO)O
Canonical_SMILES	CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](C[C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O
InChI	1/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3
InChI_3D	1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1
AuxInfo	1/0/N:12,11,14,15,16,17,18,19,20,1,13,8,2,3,7,5,4,6,9,10,27,23,25,24,26,29,22,28,21/rA:67cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2;s5;s3;s6;s8;;s7;s12;s14;s15;s16;s17;s18;s19;s7s9;s8s10;s2;s4;s5;s6;s13;s3s10;s9s20;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;5.3113,.9776,0;5.3172,-.0224,0;4.4452,1.4776,0;-.8675,1.5027,0;4.4481,-.5276,0;.8675,1.5027,0;3.5762,.9724,0;3.3325,-1.8759,0;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;3.5732,-.0327,0;-1.4629,-1.1481,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;-1.8182,4.0831,0;2.5912,.7997,0;1.2132,2.441,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;5.804,.8927,0;5.49,-.4915,0;4.7662,1.8609,0;-1.3597,1.4149,0;4.7714,-.909,0;1.3597,1.4149,0;3.4047,1.4421,0;3.7178,-2.1946,0;2.9473,-1.5571,0;3.0138,-2.2611,0;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;-1.9551,-1.2359,0;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;-2.311,4.168,0;
Duplicates	DB07633
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07633.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07633.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07633.sdf