CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192806 (106337)

Formula C₁₅H₂₇NO₁₀

MW 381.38

InChIKey CPKSWFNSVBVTDI-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.95

logP -3.1808

PSA 167.17

MR 83.1417

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.80229

PM7_Total_Energy_ev -5346.62844

PM7_Electronic_Energy_ev -44922.10643

PM7_Dipole_Debye 4.51563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.975

PM7_LUMO_Energy_ev 1.022

PM7_COSMO_Area_square_ang 353.65

PM7_COSMO_Volue_cubic_ang 433.73

PM7_Electron_Affinity_ev -1.022

PM7_Ionization_Energy_ev 9.975

PM7_Energy_Gap_ev 10.997

PM7_Global_Hardness_ev 5.4985

PM7_Global_Softness_ev 0.18186778212239701

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -1.374625

PM7_Electrophilicity_ev 1.822228994271165

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

SMILES C(=O)(C)NC1C(C(C(OC1OC)CO)O)OC2C(C(C(C(O2)C)O)O)O

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

InChI 1/C15H27NO10/c1-5-9(19)11(21)12(22)15(24-5)26-13-8(16-6(2)18)14(23-3)25-7(4-17)10(13)20/h5,7-15,17,19-22H,4H2,1-3H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H27NO10/c1-5-9(19)11(21)12(22)15(24-5)26-13-8(16-6(2)18)14(23-3)25-7(4-17)10(13)20/h5,7-15,17,19-22H,4H2,1-3H3,(H,16,18)/t5-,7+,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1

AuxInfo 1/1/N:13,12,14,15,8,1,9,2,6,5,4,7,3,10,11,16,24,17,22,21,20,23,26,18,19,25/F:m/rA:53cCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s4;s6;s5;s2;s7;s1;s8;;s9;s1s2;d1;s8s11;s9s10;s4;s5;s6;s7;s15;s3s11;s10s14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s20;s21;s22;s23;s24;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;2.6377,-3.6084,0;.8675,.4975,0;1.7746,-4.1135,0;2.6376,-2.6083,0;.9026,-3.6135,0;.8675,1.5027,0;-.8675,1.5027,0;1.7656,-2.1083,0;-3.0916,-.5589,0;-.8229,-3.3215,0;-1.8182,4.0831,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;.8937,-2.6083,0;0,2.0104,0;4.3605,-3.301,0;2.5912,.7997,0;2.906,-5.4485,0;3.2329,-.9627,0;1.8182,4.0831,0;1.1236,-1.3417,0;-1.4725,3.1448,0;-1.36,.5838,0;-.321,-.3833,0;2.8106,-4.0775,0;1.0376,.0273,0;1.4547,-4.4978,0;3.1301,-2.6947,0;.7339,-4.0841,0;1.3597,1.4149,0;-1.3597,1.4149,0;2.0866,-1.725,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.3159,-3.238,0;-1.349,4.256,0;-1.9911,4.5523,0;-2.2874,3.9103,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;4.6827,-3.6834,0;2.9122,.4164,0;2.7373,-5.9192,0;3.7251,-.8749,0;1.4983,4.4674,0;

Duplicates ChEBI192806

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192806.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192806.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192806.sdf

Formula	C₁₅H₂₇NO₁₀
MW	381.38
InChIKey	CPKSWFNSVBVTDI-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.95
logP	-3.1808
PSA	167.17
MR	83.1417
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.80229
PM7_Total_Energy_ev	-5346.62844
PM7_Electronic_Energy_ev	-44922.10643
PM7_Dipole_Debye	4.51563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.975
PM7_LUMO_Energy_ev	1.022
PM7_COSMO_Area_square_ang	353.65
PM7_COSMO_Volue_cubic_ang	433.73
PM7_Electron_Affinity_ev	-1.022
PM7_Ionization_Energy_ev	9.975
PM7_Energy_Gap_ev	10.997
PM7_Global_Hardness_ev	5.4985
PM7_Global_Softness_ev	0.18186778212239701
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-1.374625
PM7_Electrophilicity_ev	1.822228994271165
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1OC)CO)O)OC2C(C(C(C(O2)C)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C
InChI	1/C15H27NO10/c1-5-9(19)11(21)12(22)15(24-5)26-13-8(16-6(2)18)14(23-3)25-7(4-17)10(13)20/h5,7-15,17,19-22H,4H2,1-3H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H27NO10/c1-5-9(19)11(21)12(22)15(24-5)26-13-8(16-6(2)18)14(23-3)25-7(4-17)10(13)20/h5,7-15,17,19-22H,4H2,1-3H3,(H,16,18)/t5-,7+,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1
AuxInfo	1/1/N:13,12,14,15,8,1,9,2,6,5,4,7,3,10,11,16,24,17,22,21,20,23,26,18,19,25/F:m/rA:53cCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s4;s6;s5;s2;s7;s1;s8;;s9;s1s2;d1;s8s11;s9s10;s4;s5;s6;s7;s15;s3s11;s10s14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s20;s21;s22;s23;s24;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;2.6377,-3.6084,0;.8675,.4975,0;1.7746,-4.1135,0;2.6376,-2.6083,0;.9026,-3.6135,0;.8675,1.5027,0;-.8675,1.5027,0;1.7656,-2.1083,0;-3.0916,-.5589,0;-.8229,-3.3215,0;-1.8182,4.0831,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;.8937,-2.6083,0;0,2.0104,0;4.3605,-3.301,0;2.5912,.7997,0;2.906,-5.4485,0;3.2329,-.9627,0;1.8182,4.0831,0;1.1236,-1.3417,0;-1.4725,3.1448,0;-1.36,.5838,0;-.321,-.3833,0;2.8106,-4.0775,0;1.0376,.0273,0;1.4547,-4.4978,0;3.1301,-2.6947,0;.7339,-4.0841,0;1.3597,1.4149,0;-1.3597,1.4149,0;2.0866,-1.725,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.3159,-3.238,0;-1.349,4.256,0;-1.9911,4.5523,0;-2.2874,3.9103,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;4.6827,-3.6834,0;2.9122,.4164,0;2.7373,-5.9192,0;3.7251,-.8749,0;1.4983,4.4674,0;
Duplicates	ChEBI192806
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192806.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192806.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192806.sdf