CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191705 (2534036)

Formula C₂₁H₃₇NO₁₆

MW 559.52

InChIKey AGKGONAEOVWFFZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 17

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -5.18

logP -6.3842

PSA 266.55

MR 116.687

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -675.64364

PM7_Total_Energy_ev -7989.06036

PM7_Electronic_Energy_ev -78425.05867

PM7_Dipole_Debye 4.8543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev 0.687

PM7_COSMO_Area_square_ang 496.92

PM7_COSMO_Volue_cubic_ang 617.3

PM7_Electron_Affinity_ev -0.687

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 10.52

PM7_Global_Hardness_ev 5.26

PM7_Global_Softness_ev 0.19011406844106463

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -1.315

PM7_Electrophilicity_ev 1.9878639733840304

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(OC(C2O)OC)CO)O)CO)O)OC3C(C(C(C(O3)CO)O)O)O

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

InChI 1/C21H37NO16/c1-6(26)22-10-17(37-21-15(31)14(30)11(27)7(3-23)36-21)12(28)8(4-24)34-19(10)38-18-13(29)9(5-25)35-20(33-2)16(18)32/h7-21,23-25,27-32H,3-5H2,1-2H3,(H,22,26)/f/h22H

InChI_3D 1S/C21H37NO16/c1-6(26)22-10-17(37-21-15(31)14(30)11(27)7(3-23)36-21)12(28)8(4-24)34-19(10)38-18-13(29)9(5-25)35-20(33-2)16(18)32/h7-21,23-25,27-32H,3-5H2,1-2H3,(H,22,26)/t7-,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18+,19+,20-,21+/m1/s1

AuxInfo 1/1/N:17,18,20,19,21,1,12,11,13,2,7,6,8,4,9,10,3,5,14,16,15,22,34,33,35,23,29,28,30,27,31,32,38,24,26,25,36,37/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s4;s5;s4;s5;s6;s7;s8;s2;s9;s10;s1;;s11;s12;s13;s1s2;d1;s11s14;s12s15;s13s16;s4;s6;s7;s8;s9;s10;s19;s20;s21;s3s15;s5s14;s16s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;3.0893,-3.2302,0;-4.3131,.8882,0;.8675,.4975,0;3.738,-2.4692,0;-5.1762,.3831,0;2.1048,-3.0546,0;-4.3132,1.8882,0;.8675,1.5027,0;3.3989,-1.5229,0;-6.0482,.8831,0;-.8675,1.5027,0;1.7656,-2.1083,0;-5.1852,2.3882,0;-1.1588,-2.8533,0;-6.4692,3.9216,0;1.4725,3.1448,0;5.1243,-1.2309,0;-7.7737,1.1752,0;-1.4629,-1.1481,0;.1659,-1.7374,0;0,2.0104,0;2.411,-1.3377,0;-6.0571,1.8882,0;2.4843,-4.8723,0;2.5912,.7997,0;4.8537,-3.8174,0;-4.0449,-.952,0;.3802,-3.3517,0;-3.7179,3.5338,0;1.8182,4.0831,0;6.1103,-1.064,0;-8.7597,1.3421,0;1.1236,-1.3417,0;-2.5903,1.1954,0;-5.8272,3.1549,0;-1.36,.5838,0;-.321,-.3833,0;3.5208,-3.4827,0;-4.1403,.419,0;1.0376,.0273,0;4.1725,-2.2217,0;-5.4961,-.0012,0;2.1033,-3.5546,0;-3.8207,1.8019,0;1.3597,1.4149,0;3.4033,-1.0229,0;-6.2169,.4125,0;-1.0404,1.9719,0;1.3319,-2.3571,0;-4.8641,2.7716,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-6.0859,4.2426,0;-6.8525,3.6006,0;-6.7902,4.3049,0;1.0033,3.3177,0;1.9417,2.9719,0;5.2078,-1.7239,0;5.0409,-.7379,0;-7.8571,.6822,0;-7.6903,1.6682,0;-1.9551,-1.2359,0;2.8042,-5.2566,0;2.9122,.4164,0;5.3467,-3.734,0;-4.2136,-1.4227,0;.2073,-3.8209,0;-3.2256,3.6216,0;1.4983,4.4674,0;6.4291,-1.4492,0;-9.0784,.9568,0;

Duplicates CHEMBL5191705

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191705.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191705.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191705.sdf

Formula	C₂₁H₃₇NO₁₆
MW	559.52
InChIKey	AGKGONAEOVWFFZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	17
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-5.18
logP	-6.3842
PSA	266.55
MR	116.687
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-675.64364
PM7_Total_Energy_ev	-7989.06036
PM7_Electronic_Energy_ev	-78425.05867
PM7_Dipole_Debye	4.8543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	0.687
PM7_COSMO_Area_square_ang	496.92
PM7_COSMO_Volue_cubic_ang	617.3
PM7_Electron_Affinity_ev	-0.687
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	10.52
PM7_Global_Hardness_ev	5.26
PM7_Global_Softness_ev	0.19011406844106463
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-1.315
PM7_Electrophilicity_ev	1.9878639733840304
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(OC(C2O)OC)CO)O)CO)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)OC)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C
InChI	1/C21H37NO16/c1-6(26)22-10-17(37-21-15(31)14(30)11(27)7(3-23)36-21)12(28)8(4-24)34-19(10)38-18-13(29)9(5-25)35-20(33-2)16(18)32/h7-21,23-25,27-32H,3-5H2,1-2H3,(H,22,26)/f/h22H
InChI_3D	1S/C21H37NO16/c1-6(26)22-10-17(37-21-15(31)14(30)11(27)7(3-23)36-21)12(28)8(4-24)34-19(10)38-18-13(29)9(5-25)35-20(33-2)16(18)32/h7-21,23-25,27-32H,3-5H2,1-2H3,(H,22,26)/t7-,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18+,19+,20-,21+/m1/s1
AuxInfo	1/1/N:17,18,20,19,21,1,12,11,13,2,7,6,8,4,9,10,3,5,14,16,15,22,34,33,35,23,29,28,30,27,31,32,38,24,26,25,36,37/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s4;s5;s4;s5;s6;s7;s8;s2;s9;s10;s1;;s11;s12;s13;s1s2;d1;s11s14;s12s15;s13s16;s4;s6;s7;s8;s9;s10;s19;s20;s21;s3s15;s5s14;s16s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;3.0893,-3.2302,0;-4.3131,.8882,0;.8675,.4975,0;3.738,-2.4692,0;-5.1762,.3831,0;2.1048,-3.0546,0;-4.3132,1.8882,0;.8675,1.5027,0;3.3989,-1.5229,0;-6.0482,.8831,0;-.8675,1.5027,0;1.7656,-2.1083,0;-5.1852,2.3882,0;-1.1588,-2.8533,0;-6.4692,3.9216,0;1.4725,3.1448,0;5.1243,-1.2309,0;-7.7737,1.1752,0;-1.4629,-1.1481,0;.1659,-1.7374,0;0,2.0104,0;2.411,-1.3377,0;-6.0571,1.8882,0;2.4843,-4.8723,0;2.5912,.7997,0;4.8537,-3.8174,0;-4.0449,-.952,0;.3802,-3.3517,0;-3.7179,3.5338,0;1.8182,4.0831,0;6.1103,-1.064,0;-8.7597,1.3421,0;1.1236,-1.3417,0;-2.5903,1.1954,0;-5.8272,3.1549,0;-1.36,.5838,0;-.321,-.3833,0;3.5208,-3.4827,0;-4.1403,.419,0;1.0376,.0273,0;4.1725,-2.2217,0;-5.4961,-.0012,0;2.1033,-3.5546,0;-3.8207,1.8019,0;1.3597,1.4149,0;3.4033,-1.0229,0;-6.2169,.4125,0;-1.0404,1.9719,0;1.3319,-2.3571,0;-4.8641,2.7716,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-6.0859,4.2426,0;-6.8525,3.6006,0;-6.7902,4.3049,0;1.0033,3.3177,0;1.9417,2.9719,0;5.2078,-1.7239,0;5.0409,-.7379,0;-7.8571,.6822,0;-7.6903,1.6682,0;-1.9551,-1.2359,0;2.8042,-5.2566,0;2.9122,.4164,0;5.3467,-3.734,0;-4.2136,-1.4227,0;.2073,-3.8209,0;-3.2256,3.6216,0;1.4983,4.4674,0;6.4291,-1.4492,0;-9.0784,.9568,0;
Duplicates	CHEMBL5191705
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191705.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191705.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191705.sdf