CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02686 (2962)

Formula C₂₃H₄₄O₁₁

MW 496.59

InChIKey UYEMNFYVTFDKRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 22

Unbranched_Chain 12

Chiral_Centers 10

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.15

logP -0.8421

PSA 178.53

MR 120.92

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -520.98142

PM7_Total_Energy_ev -6667.91182

PM7_Electronic_Energy_ev -67891.26572

PM7_Dipole_Debye 2.05579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.242

PM7_LUMO_Energy_ev 0.938

PM7_COSMO_Area_square_ang 455.66

PM7_COSMO_Volue_cubic_ang 620.14

PM7_Electron_Affinity_ev -0.938

PM7_Ionization_Energy_ev 10.242

PM7_Energy_Gap_ev 11.18

PM7_Global_Hardness_ev 5.59

PM7_Global_Softness_ev 0.17889087656529518

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -1.3975

PM7_Electrophilicity_ev 1.9356980322003579

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

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2CO)OCCCCCCCCCCC)O)O)CO)O)O

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

InChI 1/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3

InChI_3D 1S/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1

AuxInfo 1/0/N:11,14,15,16,17,18,19,20,21,22,23,12,13,7,8,3,1,2,5,6,4,10,9,31,32,28,26,27,29,30,34,24,25,33/rA:78cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;;s7;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s7s9;s8s10;s1;s2;s3;s5;s6;s12;s13;s4s9;s10s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;s30;s31;s32;/rC:;2.4235,2.8768,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;3.2939,3.3692,0;-.8675,1.5027,0;1.5648,4.3846,0;.8675,1.5027,0;3.2998,4.3744,0;7.5144,15.6099,0;-1.4725,3.1448,0;.9695,6.0302,0;7.1632,14.6736,0;6.8119,13.7373,0;6.4607,12.801,0;6.1095,11.8647,0;5.7583,10.9284,0;5.4071,9.9921,0;5.0559,9.0559,0;4.7047,8.1196,0;4.3534,7.1833,0;4.0022,6.247,0;0,2.0104,0;2.4353,4.8872,0;1.1236,-1.3417,0;3.5392,1.5286,0;-1.4629,-1.1481,0;1.8525,.6702,0;5.0193,3.6613,0;-1.8182,4.0831,0;.6293,6.9705,0;1.2132,2.441,0;3.651,5.3107,0;-.321,-.3833,0;2.1002,2.4954,0;-1.36,.5838,0;1.067,3.4686,0;1.0376,.0273,0;3.4612,2.898,0;-1.3597,1.4149,0;1.0721,4.2997,0;1.3597,1.4149,0;3.7915,4.2837,0;7.0462,15.7855,0;7.9825,15.4343,0;7.69,16.0781,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.4993,5.8601,0;1.4397,6.2003,0;7.6313,14.498,0;6.695,14.8492,0;7.2801,13.5617,0;6.3438,13.9129,0;6.9289,12.6254,0;5.9926,12.9766,0;6.5777,11.6891,0;5.6414,12.0403,0;6.2265,10.7528,0;5.2902,11.1041,0;5.8752,9.8165,0;4.9389,10.1678,0;5.524,8.8802,0;4.5877,9.2315,0;5.1728,7.944,0;4.2365,8.2952,0;4.8216,7.0077,0;3.8853,7.3589,0;4.4704,6.0714,0;3.5341,6.4226,0;.9521,-1.8113,0;3.365,1.0599,0;-1.9551,-1.2359,0;2.1735,.2869,0;5.3381,3.2761,0;-2.311,4.168,0;.137,7.0583,0;

Duplicates DB02686

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02686.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02686.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02686.sdf

Formula	C₂₃H₄₄O₁₁
MW	496.59
InChIKey	UYEMNFYVTFDKRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	22
Unbranched_Chain	12
Chiral_Centers	10
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.15
logP	-0.8421
PSA	178.53
MR	120.92
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-520.98142
PM7_Total_Energy_ev	-6667.91182
PM7_Electronic_Energy_ev	-67891.26572
PM7_Dipole_Debye	2.05579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.242
PM7_LUMO_Energy_ev	0.938
PM7_COSMO_Area_square_ang	455.66
PM7_COSMO_Volue_cubic_ang	620.14
PM7_Electron_Affinity_ev	-0.938
PM7_Ionization_Energy_ev	10.242
PM7_Energy_Gap_ev	11.18
PM7_Global_Hardness_ev	5.59
PM7_Global_Softness_ev	0.17889087656529518
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-1.3975
PM7_Electrophilicity_ev	1.9356980322003579
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-undecoxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2CO)OCCCCCCCCCCC)O)O)CO)O)O
Canonical_SMILES	CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3
InChI_3D	1S/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1
AuxInfo	1/0/N:11,14,15,16,17,18,19,20,21,22,23,12,13,7,8,3,1,2,5,6,4,10,9,31,32,28,26,27,29,30,34,24,25,33/rA:78cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;;s7;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s7s9;s8s10;s1;s2;s3;s5;s6;s12;s13;s4s9;s10s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;s30;s31;s32;/rC:;2.4235,2.8768,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;3.2939,3.3692,0;-.8675,1.5027,0;1.5648,4.3846,0;.8675,1.5027,0;3.2998,4.3744,0;7.5144,15.6099,0;-1.4725,3.1448,0;.9695,6.0302,0;7.1632,14.6736,0;6.8119,13.7373,0;6.4607,12.801,0;6.1095,11.8647,0;5.7583,10.9284,0;5.4071,9.9921,0;5.0559,9.0559,0;4.7047,8.1196,0;4.3534,7.1833,0;4.0022,6.247,0;0,2.0104,0;2.4353,4.8872,0;1.1236,-1.3417,0;3.5392,1.5286,0;-1.4629,-1.1481,0;1.8525,.6702,0;5.0193,3.6613,0;-1.8182,4.0831,0;.6293,6.9705,0;1.2132,2.441,0;3.651,5.3107,0;-.321,-.3833,0;2.1002,2.4954,0;-1.36,.5838,0;1.067,3.4686,0;1.0376,.0273,0;3.4612,2.898,0;-1.3597,1.4149,0;1.0721,4.2997,0;1.3597,1.4149,0;3.7915,4.2837,0;7.0462,15.7855,0;7.9825,15.4343,0;7.69,16.0781,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.4993,5.8601,0;1.4397,6.2003,0;7.6313,14.498,0;6.695,14.8492,0;7.2801,13.5617,0;6.3438,13.9129,0;6.9289,12.6254,0;5.9926,12.9766,0;6.5777,11.6891,0;5.6414,12.0403,0;6.2265,10.7528,0;5.2902,11.1041,0;5.8752,9.8165,0;4.9389,10.1678,0;5.524,8.8802,0;4.5877,9.2315,0;5.1728,7.944,0;4.2365,8.2952,0;4.8216,7.0077,0;3.8853,7.3589,0;4.4704,6.0714,0;3.5341,6.4226,0;.9521,-1.8113,0;3.365,1.0599,0;-1.9551,-1.2359,0;2.1735,.2869,0;5.3381,3.2761,0;-2.311,4.168,0;.137,7.0583,0;
Duplicates	DB02686
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02686.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02686.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02686.sdf