CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50661 (14476)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey AEVXMUQAEMWBMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 16

HB_Donor 11

HB_Acceptor 11

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -4.87

logP -7.5714

PSA 268.68

MR 100.541

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -681.80809

PM7_Total_Energy_ev -7366.9029

PM7_Electronic_Energy_ev -69580.591

PM7_Dipole_Debye 3.42846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev 0.631

PM7_COSMO_Area_square_ang 409.38

PM7_COSMO_Volue_cubic_ang 542.68

PM7_Electron_Affinity_ev -0.631

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 10.384

PM7_Global_Hardness_ev 5.192

PM7_Global_Softness_ev 0.1926040061633282

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.298

PM7_Electrophilicity_ev 2.0033437018489986

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

SMILES C1(C(C(OC(C1O)OC2C(C(OC(C2O)OC3(C(C(C(O3)CO)O)O)CO)CO)O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C18H32O16/c19-1-5-8(23)11(26)12(27)16(30-5)32-14-9(24)6(2-20)31-17(13(14)28)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2

InChI_3D 1S/C18H32O16/c19-1-5-8(23)11(26)12(27)16(30-5)32-14-9(24)6(2-20)31-17(13(14)28)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+/m1/s1

AuxInfo 1/0/N:15,16,17,18,9,10,11,3,4,5,1,6,7,2,8,12,13,14,29,30,31,32,23,24,25,22,26,27,28,19,20,33,21,34/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s5;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s9s12;s10s13;s11s14;s1;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s2s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;1.8182,4.0831,0;-.8675,.4975,0;1.8183,5.0832,0;7.2981,3.2867,0;.8675,.4975,0;2.6813,3.578,0;6.3284,3.5374,0;-.8675,1.5027,0;2.6903,5.5832,0;7.833,4.1315,0;.8675,1.5027,0;3.5533,4.0781,0;6.2648,4.5369,0;-1.4725,3.1448,0;3.8139,6.9248,0;9.0613,5.378,0;5.9964,5.5002,0;0,2.0104,0;3.5622,5.0832,0;7.1993,4.9055,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;.0946,4.7811,0;6.6868,1.6469,0;2.5912,.7997,0;3.8009,2.2331,0;5.3293,3.5793,0;-1.8182,4.0831,0;4.4559,7.6915,0;9.7631,6.0903,0;5.7281,6.4635,0;1.2132,2.441,0;4.5393,4.2449,0;-.321,-.3833,0;1.326,4.1709,0;-1.36,.5838,0;1.6482,5.5534,0;7.7459,3.0644,0;1.0376,.0273,0;2.3581,3.1966,0;6.255,3.0428,0;-1.3597,1.4149,0;2.3693,5.9665,0;8.2245,3.8205,0;1.3597,1.4149,0;3.722,3.6074,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4305,7.2459,0;4.1972,6.6038,0;9.4174,5.0271,0;8.7051,5.7289,0;6.4781,5.6344,0;5.5148,5.366,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-.2264,5.1644,0;7.0052,1.2614,0;2.9122,.4164,0;3.6281,1.7639,0;5.0614,3.1571,0;-2.311,4.168,0;4.2845,8.1612,0;10.2471,5.9645,0;6.0781,6.8206,0;

Duplicates ChEBI50661

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50661.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50661.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50661.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	AEVXMUQAEMWBMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	16
HB_Donor	11
HB_Acceptor	11
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-4.87
logP	-7.5714
PSA	268.68
MR	100.541
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-681.80809
PM7_Total_Energy_ev	-7366.9029
PM7_Electronic_Energy_ev	-69580.591
PM7_Dipole_Debye	3.42846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	0.631
PM7_COSMO_Area_square_ang	409.38
PM7_COSMO_Volue_cubic_ang	542.68
PM7_Electron_Affinity_ev	-0.631
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	10.384
PM7_Global_Hardness_ev	5.192
PM7_Global_Softness_ev	0.1926040061633282
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.298
PM7_Electrophilicity_ev	2.0033437018489986
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(OC(C2O)OC3(C(C(C(O3)CO)O)O)CO)CO)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C18H32O16/c19-1-5-8(23)11(26)12(27)16(30-5)32-14-9(24)6(2-20)31-17(13(14)28)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2
InChI_3D	1S/C18H32O16/c19-1-5-8(23)11(26)12(27)16(30-5)32-14-9(24)6(2-20)31-17(13(14)28)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+/m1/s1
AuxInfo	1/0/N:15,16,17,18,9,10,11,3,4,5,1,6,7,2,8,12,13,14,29,30,31,32,23,24,25,22,26,27,28,19,20,33,21,34/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s5;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s9s12;s10s13;s11s14;s1;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s2s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;1.8182,4.0831,0;-.8675,.4975,0;1.8183,5.0832,0;7.2981,3.2867,0;.8675,.4975,0;2.6813,3.578,0;6.3284,3.5374,0;-.8675,1.5027,0;2.6903,5.5832,0;7.833,4.1315,0;.8675,1.5027,0;3.5533,4.0781,0;6.2648,4.5369,0;-1.4725,3.1448,0;3.8139,6.9248,0;9.0613,5.378,0;5.9964,5.5002,0;0,2.0104,0;3.5622,5.0832,0;7.1993,4.9055,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;.0946,4.7811,0;6.6868,1.6469,0;2.5912,.7997,0;3.8009,2.2331,0;5.3293,3.5793,0;-1.8182,4.0831,0;4.4559,7.6915,0;9.7631,6.0903,0;5.7281,6.4635,0;1.2132,2.441,0;4.5393,4.2449,0;-.321,-.3833,0;1.326,4.1709,0;-1.36,.5838,0;1.6482,5.5534,0;7.7459,3.0644,0;1.0376,.0273,0;2.3581,3.1966,0;6.255,3.0428,0;-1.3597,1.4149,0;2.3693,5.9665,0;8.2245,3.8205,0;1.3597,1.4149,0;3.722,3.6074,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4305,7.2459,0;4.1972,6.6038,0;9.4174,5.0271,0;8.7051,5.7289,0;6.4781,5.6344,0;5.5148,5.366,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-.2264,5.1644,0;7.0052,1.2614,0;2.9122,.4164,0;3.6281,1.7639,0;5.0614,3.1571,0;-2.311,4.168,0;4.2845,8.1612,0;10.2471,5.9645,0;6.0781,6.8206,0;
Duplicates	ChEBI50661
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50661.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50661.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50661.sdf