CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04664 (4979)

Formula C₂₃H₄₂O₁₁

MW 494.58

InChIKey RVTGFZGNOSKUDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 18

Unbranched_Chain 6

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 0.53

logP -1.2322

PSA 178.53

MR 118.806

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -505.50418

PM7_Total_Energy_ev -6640.93241

PM7_Electronic_Energy_ev -59923.06444

PM7_Dipole_Debye 2.53335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.399

PM7_LUMO_Energy_ev 0.812

PM7_COSMO_Area_square_ang 505.43

PM7_COSMO_Volue_cubic_ang 591.75

PM7_Electron_Affinity_ev -0.812

PM7_Ionization_Energy_ev 10.399

PM7_Energy_Gap_ev 11.211

PM7_Global_Hardness_ev 5.6055

PM7_Global_Softness_ev 0.1783962180001784

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -1.401375

PM7_Electrophilicity_ev 2.0495622379805547

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

SMILES C1CCC(CC1)CCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCCCCCC2CCCCC2)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2

InChI_3D 1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1

AuxInfo 1/0/N:1,21,2,3,20,22,4,5,17,23,18,19,6,13,14,9,7,8,11,12,10,16,15,31,32,28,26,27,29,30,34,24,25,33/E:(3,4)(7,8)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s7;s8;s7;s8;s9;s10;s11;s12;s6;s13;s14;s17;s20;s21;s22;s13s15;s14s16;s7;s8;s9;s11;s12;s18;s19;s10s15;s16s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;s30;s31;s32;/rC:8.0338,13.3191,0;8.0249,12.3191,0;7.1751,13.8317,0;7.1485,11.8267,0;6.2988,13.3394,0;6.281,12.3344,0;;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;5.6664,10.6959,0;-1.4725,3.1448,0;1.2288,6.7339,0;5.3152,9.7596,0;4.9639,8.8233,0;4.6127,7.887,0;4.2615,6.9507,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.2786,4.365,0;-1.8182,4.0831,0;.8886,7.6743,0;1.2132,2.441,0;3.9103,6.0144,0;8.2107,13.7867,0;8.5252,13.2269,0;8.5181,12.401,0;8.1908,11.8474,0;6.8587,14.2188,0;7.5018,14.2103,0;7.4661,11.4406,0;6.8241,11.4463,0;5.8051,13.2603,0;6.1342,13.8116,0;5.7898,12.428,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;1.3597,1.4149,0;4.0508,4.9875,0;6.1345,10.5203,0;5.1982,10.8715,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;5.7833,9.584,0;4.847,9.9352,0;5.4321,8.6477,0;4.4958,8.9989,0;5.0809,7.7114,0;4.1446,8.0626,0;4.7297,6.7751,0;3.7934,7.1263,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.5974,3.9798,0;-2.311,4.168,0;.3963,7.7621,0;

Duplicates DB04664

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04664.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04664.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04664.sdf

Formula	C₂₃H₄₂O₁₁
MW	494.58
InChIKey	RVTGFZGNOSKUDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	18
Unbranched_Chain	6
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	0.53
logP	-1.2322
PSA	178.53
MR	118.806
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-505.50418
PM7_Total_Energy_ev	-6640.93241
PM7_Electronic_Energy_ev	-59923.06444
PM7_Dipole_Debye	2.53335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.399
PM7_LUMO_Energy_ev	0.812
PM7_COSMO_Area_square_ang	505.43
PM7_COSMO_Volue_cubic_ang	591.75
PM7_Electron_Affinity_ev	-0.812
PM7_Ionization_Energy_ev	10.399
PM7_Energy_Gap_ev	11.211
PM7_Global_Hardness_ev	5.6055
PM7_Global_Softness_ev	0.1783962180001784
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-1.401375
PM7_Electrophilicity_ev	2.0495622379805547
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-(5-cyclohexylpentoxy)-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1CCC(CC1)CCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCCCCCC2CCCCC2)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2
InChI_3D	1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1
AuxInfo	1/0/N:1,21,2,3,20,22,4,5,17,23,18,19,6,13,14,9,7,8,11,12,10,16,15,31,32,28,26,27,29,30,34,24,25,33/E:(3,4)(7,8)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s7;s8;s7;s8;s9;s10;s11;s12;s6;s13;s14;s17;s20;s21;s22;s13s15;s14s16;s7;s8;s9;s11;s12;s18;s19;s10s15;s16s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;s30;s31;s32;/rC:8.0338,13.3191,0;8.0249,12.3191,0;7.1751,13.8317,0;7.1485,11.8267,0;6.2988,13.3394,0;6.281,12.3344,0;;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;5.6664,10.6959,0;-1.4725,3.1448,0;1.2288,6.7339,0;5.3152,9.7596,0;4.9639,8.8233,0;4.6127,7.887,0;4.2615,6.9507,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.2786,4.365,0;-1.8182,4.0831,0;.8886,7.6743,0;1.2132,2.441,0;3.9103,6.0144,0;8.2107,13.7867,0;8.5252,13.2269,0;8.5181,12.401,0;8.1908,11.8474,0;6.8587,14.2188,0;7.5018,14.2103,0;7.4661,11.4406,0;6.8241,11.4463,0;5.8051,13.2603,0;6.1342,13.8116,0;5.7898,12.428,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;1.3597,1.4149,0;4.0508,4.9875,0;6.1345,10.5203,0;5.1982,10.8715,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;5.7833,9.584,0;4.847,9.9352,0;5.4321,8.6477,0;4.4958,8.9989,0;5.0809,7.7114,0;4.1446,8.0626,0;4.7297,6.7751,0;3.7934,7.1263,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.5974,3.9798,0;-2.311,4.168,0;.3963,7.7621,0;
Duplicates	DB04664
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04664.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04664.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04664.sdf