CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181622 (97101)

Formula C₁₈H₂₆O₁₀

MW 402.4

InChIKey NJMQSVWMCODQIP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.51

logP -2.532

PSA 158.3

MR 91.4058

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.88551

PM7_Total_Energy_ev -5513.80916

PM7_Electronic_Energy_ev -43476.66912

PM7_Dipole_Debye 3.31723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev 0.284

PM7_COSMO_Area_square_ang 405.05

PM7_COSMO_Volue_cubic_ang 460.83

PM7_Electron_Affinity_ev -0.284

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 9.711

PM7_Global_Hardness_ev 4.8555

PM7_Global_Softness_ev 0.20595201318092884

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -1.213875

PM7_Electrophilicity_ev 2.1520556327875604

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

SMILES c1ccc(cc1)COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O

Canonical_SMILES OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2

InChI_3D 1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,16,17,18,7,6,12,9,8,10,11,13,14,15,26,22,21,23,24,25,27,28,19,20/E:(2,3)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s9;s10;s11;s7s11;s6;s12;s15;s7s14;s12s13;s8;s9;s10;s11;s15;s18;s13s16;s14s17;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s25;s26;/rC:2.5997,6.2042,0;3.2417,5.4374,0;1.6137,6.0372,0;2.8942,4.4942,0;1.2662,5.094,0;1.9046,4.3177,0;-3.7598,5.2987,0;;-.8675,.4975,0;.8675,.4975,0;-2.303,6.0117,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1639,5.0215,0;-3.2897,6.1831,0;1.5589,3.3794,0;-1.4725,3.1448,0;-4.9129,6.8372,0;-3.0604,4.5776,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.1838,7.7576,0;-3.0157,7.1449,0;-5.8404,7.211,0;1.2132,2.441,0;-1.8182,4.0831,0;2.7725,6.6733,0;3.7343,5.523,0;1.2943,6.422,0;3.2152,4.1109,0;.7732,5.0106,0;-4.0807,4.9153,0;-4.1746,5.578,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.8033,6.0295,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.679,5.1434,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-5.0997,6.3735,0;-4.726,7.301,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.7347,7.9775,0;-3.3636,7.5039,0;-6.2341,6.9028,0;

Duplicates ChEBI181622

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181622.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181622.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181622.sdf

Formula	C₁₈H₂₆O₁₀
MW	402.4
InChIKey	NJMQSVWMCODQIP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.51
logP	-2.532
PSA	158.3
MR	91.4058
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.88551
PM7_Total_Energy_ev	-5513.80916
PM7_Electronic_Energy_ev	-43476.66912
PM7_Dipole_Debye	3.31723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	0.284
PM7_COSMO_Area_square_ang	405.05
PM7_COSMO_Volue_cubic_ang	460.83
PM7_Electron_Affinity_ev	-0.284
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	9.711
PM7_Global_Hardness_ev	4.8555
PM7_Global_Softness_ev	0.20595201318092884
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-1.213875
PM7_Electrophilicity_ev	2.1520556327875604
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-benzyloxy-6-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol
SMILES	c1ccc(cc1)COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Canonical_SMILES	OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2
InChI_3D	1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,16,17,18,7,6,12,9,8,10,11,13,14,15,26,22,21,23,24,25,27,28,19,20/E:(2,3)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s9;s10;s11;s7s11;s6;s12;s15;s7s14;s12s13;s8;s9;s10;s11;s15;s18;s13s16;s14s17;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s25;s26;/rC:2.5997,6.2042,0;3.2417,5.4374,0;1.6137,6.0372,0;2.8942,4.4942,0;1.2662,5.094,0;1.9046,4.3177,0;-3.7598,5.2987,0;;-.8675,.4975,0;.8675,.4975,0;-2.303,6.0117,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1639,5.0215,0;-3.2897,6.1831,0;1.5589,3.3794,0;-1.4725,3.1448,0;-4.9129,6.8372,0;-3.0604,4.5776,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.1838,7.7576,0;-3.0157,7.1449,0;-5.8404,7.211,0;1.2132,2.441,0;-1.8182,4.0831,0;2.7725,6.6733,0;3.7343,5.523,0;1.2943,6.422,0;3.2152,4.1109,0;.7732,5.0106,0;-4.0807,4.9153,0;-4.1746,5.578,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.8033,6.0295,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.679,5.1434,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-5.0997,6.3735,0;-4.726,7.301,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.7347,7.9775,0;-3.3636,7.5039,0;-6.2341,6.9028,0;
Duplicates	ChEBI181622
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181622.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181622.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181622.sdf