CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18217_s0 (6894)

Formula C₂₀H₃₅NO₁₆

MW 545.49

InChIKey NNISLDGFPWIBDF-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 17

HB_Donor 11

HB_Acceptor 11

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -6.27

logP -7.0383

PSA 277.55

MR 111.957

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -688.25962

PM7_Total_Energy_ev -7840.02637

PM7_Electronic_Energy_ev -74929.70297

PM7_Dipole_Debye 4.65723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.129

PM7_LUMO_Energy_ev 0.732

PM7_COSMO_Area_square_ang 475.41

PM7_COSMO_Volue_cubic_ang 595.25

PM7_Electron_Affinity_ev -0.732

PM7_Ionization_Energy_ev 10.129

PM7_Energy_Gap_ev 10.861

PM7_Global_Hardness_ev 5.4305

PM7_Global_Softness_ev 0.1841451063437989

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -1.357625

PM7_Electrophilicity_ev 2.03258468373078

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

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

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[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/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/f/h21H

InChI_3D 1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1

AuxInfo 1/1/N:17,18,19,20,1,11,12,13,2,6,7,3,4,9,10,8,5,14,15,16,21,33,34,35,22,28,29,26,27,30,31,32,25,23,24,37,36/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;s3;s4;s5;s6;s7;s8;s2;s9;s10;s1;s11;s12;s13;s1s2;d1;s11s15;s12s16;s13s14;s3;s4;s6;s7;s9;s10;s14;s18;s19;s20;s5s15;s8s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;7.1053,5.0715,0;5.3113,.9776,0;7.9757,4.5791,0;5.3172,-.0224,0;.8675,.4975,0;6.2407,4.5688,0;4.4452,1.4776,0;7.9817,3.574,0;4.4481,-.5276,0;.8675,1.5027,0;-.8675,1.5027,0;6.2467,3.5637,0;3.5762,.9724,0;-3.0916,-.5589,0;8.5964,1.9355,0;3.3325,-1.8759,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;7.1172,3.0611,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;5.9737,6.4065,0;8.5613,6.2283,0;7.0391,.2899,0;4.5188,4.2564,0;3.3177,2.8159,0;-2.5903,1.1954,0;8.9477,.9992,0;2.695,-2.6463,0;1.8182,4.0831,0;5.9065,2.6233,0;2.5912,.7997,0;-1.36,.5838,0;-.321,-.3833,0;7.424,5.4567,0;5.804,.8927,0;8.4687,4.4957,0;5.49,-.4915,0;1.0376,.0273,0;6.0678,5.038,0;4.7662,1.8609,0;8.4734,3.6647,0;4.7714,-.909,0;1.3597,1.4149,0;-1.0404,1.9719,0;5.7539,3.6485,0;3.4047,1.4421,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;9.0645,2.1111,0;8.1283,1.7598,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;6.1424,6.8772,0;9.053,6.319,0;7.3623,-.0915,0;4.1955,4.6378,0;3.4877,3.2861,0;-2.9125,1.5778,0;9.4409,.9173,0;2.8693,-3.115,0;1.4983,4.4674,0;

Duplicates ChEBI18217_s0;ChEBI62156_s0;ChEBI62327;ChEBI68680;ChEBI91278;ChEBI150428_s0;ChEBI151271_s0;ChEBI151795;ChEBI153944;ChEBI154265_s0;ChEBI157068;ChEBI177053

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18217_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18217_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18217_s0.sdf

Formula	C₂₀H₃₅NO₁₆
MW	545.49
InChIKey	NNISLDGFPWIBDF-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	17
HB_Donor	11
HB_Acceptor	11
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-6.27
logP	-7.0383
PSA	277.55
MR	111.957
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-688.25962
PM7_Total_Energy_ev	-7840.02637
PM7_Electronic_Energy_ev	-74929.70297
PM7_Dipole_Debye	4.65723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.129
PM7_LUMO_Energy_ev	0.732
PM7_COSMO_Area_square_ang	475.41
PM7_COSMO_Volue_cubic_ang	595.25
PM7_Electron_Affinity_ev	-0.732
PM7_Ionization_Energy_ev	10.129
PM7_Energy_Gap_ev	10.861
PM7_Global_Hardness_ev	5.4305
PM7_Global_Softness_ev	0.1841451063437989
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-1.357625
PM7_Electrophilicity_ev	2.03258468373078
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[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/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/f/h21H
InChI_3D	1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1
AuxInfo	1/1/N:17,18,19,20,1,11,12,13,2,6,7,3,4,9,10,8,5,14,15,16,21,33,34,35,22,28,29,26,27,30,31,32,25,23,24,37,36/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;s3;s4;s5;s6;s7;s8;s2;s9;s10;s1;s11;s12;s13;s1s2;d1;s11s15;s12s16;s13s14;s3;s4;s6;s7;s9;s10;s14;s18;s19;s20;s5s15;s8s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;7.1053,5.0715,0;5.3113,.9776,0;7.9757,4.5791,0;5.3172,-.0224,0;.8675,.4975,0;6.2407,4.5688,0;4.4452,1.4776,0;7.9817,3.574,0;4.4481,-.5276,0;.8675,1.5027,0;-.8675,1.5027,0;6.2467,3.5637,0;3.5762,.9724,0;-3.0916,-.5589,0;8.5964,1.9355,0;3.3325,-1.8759,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;7.1172,3.0611,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;5.9737,6.4065,0;8.5613,6.2283,0;7.0391,.2899,0;4.5188,4.2564,0;3.3177,2.8159,0;-2.5903,1.1954,0;8.9477,.9992,0;2.695,-2.6463,0;1.8182,4.0831,0;5.9065,2.6233,0;2.5912,.7997,0;-1.36,.5838,0;-.321,-.3833,0;7.424,5.4567,0;5.804,.8927,0;8.4687,4.4957,0;5.49,-.4915,0;1.0376,.0273,0;6.0678,5.038,0;4.7662,1.8609,0;8.4734,3.6647,0;4.7714,-.909,0;1.3597,1.4149,0;-1.0404,1.9719,0;5.7539,3.6485,0;3.4047,1.4421,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;9.0645,2.1111,0;8.1283,1.7598,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;6.1424,6.8772,0;9.053,6.319,0;7.3623,-.0915,0;4.1955,4.6378,0;3.4877,3.2861,0;-2.9125,1.5778,0;9.4409,.9173,0;2.8693,-3.115,0;1.4983,4.4674,0;
Duplicates	ChEBI18217_s0;ChEBI62156_s0;ChEBI62327;ChEBI68680;ChEBI91278;ChEBI150428_s0;ChEBI151271_s0;ChEBI151795;ChEBI153944;ChEBI154265_s0;ChEBI157068;ChEBI177053
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18217_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18217_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18217_s0.sdf