CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04679 (4998)

Formula C₂₀H₃₅NO₁₅

MW 529.49

InChIKey MGSDFCKWGHNUSM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.09

logP -6.0107

PSA 257.32

MR 110.795

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -646.70993

PM7_Total_Energy_ev -7544.71577

PM7_Electronic_Energy_ev -75131.48743

PM7_Dipole_Debye 10.82595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev 0.631

PM7_COSMO_Area_square_ang 446.3

PM7_COSMO_Volue_cubic_ang 597.32

PM7_Electron_Affinity_ev -0.631

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 10.489

PM7_Global_Hardness_ev 5.2445

PM7_Global_Softness_ev 0.19067594622938316

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -1.311125

PM7_Electrophilicity_ev 2.029209862713319

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

SMILES C(=O)(C)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)O)O)O

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

InChI 1/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1

AuxInfo 1/1/N:18,17,20,19,11,1,13,12,2,7,8,6,4,5,9,3,10,14,15,16,21,34,33,22,29,30,28,26,27,31,32,23,24,25,35,36/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s4;s5;s4;s5;s7;s6;s8;s2;s9;s10;s1;s11;s12;s13;s1s2;d1;s11s15;s12s14;s13s16;s4;s5;s6;s7;s8;s9;s14;s19;s20;s3s16;s10s15;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;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;-1.5013,-3.9747,0;3.0893,-3.2302,0;.8675,.4975,0;-1.1694,-4.918,0;3.738,-2.4692,0;-.8547,-3.2118,0;2.1048,-3.0546,0;-.1809,-5.1003,0;.8675,1.5027,0;3.3989,-1.5229,0;-.8675,1.5027,0;.1338,-3.3941,0;1.7656,-2.1083,0;-3.0916,-.5589,0;1.3242,-5.9932,0;1.4725,3.1448,0;5.1243,-1.2309,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;.4757,-4.3393,0;0,2.0104,0;2.411,-1.3377,0;-2.1388,-3.2042,0;2.4843,-4.8723,0;2.5912,.7997,0;-2.8957,-5.205,0;4.8537,-3.8174,0;-.2448,-1.5715,0;-2.5903,1.1954,0;1.8182,4.0831,0;6.1103,-1.064,0;1.1236,-1.3417,0;1.1193,-3.2244,0;-1.36,.5838,0;-.321,-.3833,0;-1.9365,-4.2208,0;3.5208,-3.4827,0;1.0376,.0273,0;-1.1738,-5.418,0;4.1725,-2.2217,0;-1.2862,-2.9592,0;2.1033,-3.5546,0;-.3565,-5.5685,0;1.3597,1.4149,0;3.4033,-1.0229,0;-1.0404,1.9719,0;.1368,-2.8941,0;1.3319,-2.3571,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0691,-6.4232,0;1.5793,-5.5631,0;1.7543,-6.2483,0;1.0033,3.3177,0;1.9417,2.9719,0;5.2078,-1.7239,0;5.0409,-.7379,0;-1.1407,-1.5305,0;-2.6318,-3.2876,0;2.8042,-5.2566,0;2.9122,.4164,0;-3.0713,-5.6731,0;5.3467,-3.734,0;.2482,-1.4881,0;-2.9125,1.5778,0;1.4983,4.4674,0;6.4291,-1.4492,0;

Duplicates DB04679

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04679.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04679.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04679.sdf

Formula	C₂₀H₃₅NO₁₅
MW	529.49
InChIKey	MGSDFCKWGHNUSM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.09
logP	-6.0107
PSA	257.32
MR	110.795
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-646.70993
PM7_Total_Energy_ev	-7544.71577
PM7_Electronic_Energy_ev	-75131.48743
PM7_Dipole_Debye	10.82595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	0.631
PM7_COSMO_Area_square_ang	446.3
PM7_COSMO_Volue_cubic_ang	597.32
PM7_Electron_Affinity_ev	-0.631
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	10.489
PM7_Global_Hardness_ev	5.2445
PM7_Global_Softness_ev	0.19067594622938316
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-1.311125
PM7_Electrophilicity_ev	2.029209862713319
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]2O)CO)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1
AuxInfo	1/1/N:18,17,20,19,11,1,13,12,2,7,8,6,4,5,9,3,10,14,15,16,21,34,33,22,29,30,28,26,27,31,32,23,24,25,35,36/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s4;s5;s4;s5;s7;s6;s8;s2;s9;s10;s1;s11;s12;s13;s1s2;d1;s11s15;s12s14;s13s16;s4;s5;s6;s7;s8;s9;s14;s19;s20;s3s16;s10s15;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;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;-1.5013,-3.9747,0;3.0893,-3.2302,0;.8675,.4975,0;-1.1694,-4.918,0;3.738,-2.4692,0;-.8547,-3.2118,0;2.1048,-3.0546,0;-.1809,-5.1003,0;.8675,1.5027,0;3.3989,-1.5229,0;-.8675,1.5027,0;.1338,-3.3941,0;1.7656,-2.1083,0;-3.0916,-.5589,0;1.3242,-5.9932,0;1.4725,3.1448,0;5.1243,-1.2309,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;.4757,-4.3393,0;0,2.0104,0;2.411,-1.3377,0;-2.1388,-3.2042,0;2.4843,-4.8723,0;2.5912,.7997,0;-2.8957,-5.205,0;4.8537,-3.8174,0;-.2448,-1.5715,0;-2.5903,1.1954,0;1.8182,4.0831,0;6.1103,-1.064,0;1.1236,-1.3417,0;1.1193,-3.2244,0;-1.36,.5838,0;-.321,-.3833,0;-1.9365,-4.2208,0;3.5208,-3.4827,0;1.0376,.0273,0;-1.1738,-5.418,0;4.1725,-2.2217,0;-1.2862,-2.9592,0;2.1033,-3.5546,0;-.3565,-5.5685,0;1.3597,1.4149,0;3.4033,-1.0229,0;-1.0404,1.9719,0;.1368,-2.8941,0;1.3319,-2.3571,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0691,-6.4232,0;1.5793,-5.5631,0;1.7543,-6.2483,0;1.0033,3.3177,0;1.9417,2.9719,0;5.2078,-1.7239,0;5.0409,-.7379,0;-1.1407,-1.5305,0;-2.6318,-3.2876,0;2.8042,-5.2566,0;2.9122,.4164,0;-3.0713,-5.6731,0;5.3467,-3.734,0;.2482,-1.4881,0;-2.9125,1.5778,0;1.4983,4.4674,0;6.4291,-1.4492,0;
Duplicates	DB04679
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04679.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04679.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04679.sdf