CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28944_s0 (8503)

Formula C₁₃H₂₀NO₁₀

MW 350.3

InChIKey DUOKWMWKFGDUDQ-MCEYNNRZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.38

logP -2.9101

PSA 182.85

MR 74.3197

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -494.61098

PM7_Total_Energy_ev -5009.43372

PM7_Electronic_Energy_ev -38080.85586

PM7_Dipole_Debye 16.9786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.72

PM7_LUMO_Energy_ev 3.04

PM7_COSMO_Area_square_ang 322.23

PM7_COSMO_Volue_cubic_ang 390.2

PM7_Electron_Affinity_ev -3.04

PM7_Ionization_Energy_ev 5.72

PM7_Energy_Gap_ev 8.76

PM7_Global_Hardness_ev 4.38

PM7_Global_Softness_ev 0.228310502283105

PM7_Chemical_Potential_ev -1.34

PM7_Electronigativity_ev 1.34

PM7_Back_Donation_Energy_ev -1.095

PM7_Electrophilicity_ev 0.2049771689497717

OPENEYE_Name (2~{S},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{S},2~{S})-1-acetoxy-2,3-dihydroxy-propyl]-2,4-dihydroxy-tetrahydropyran-2-carboxylate

SMILES C(=O)(C1(CC(C(C(O1)C(C(CO)O)OC(=O)C)NC(=O)C)O)O)[O-]

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

InChI 1/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/fC13H20NO10/h14H/q-1

InChI_3D 1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8-,9+,10-,11+,13-/m0/s1

AuxInfo 1/1/N:9,10,4,11,2,3,6,13,5,12,7,1,8,14,22,17,18,20,23,15,16,21,24,19/E:(20,21)/F:m/E:m/rA:44cCCCCCCCCCCCCCNO-OOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4;s2;s3;;s7;s11s12;s2s5;s1;d1;d2;d3;s7s8;s6;s8;s11;s13;s3s12;s4;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s20;s21;s22;s23;/rC:-1.2132,2.441,0;2.4945,-.0965,0;2.9201,2.7351,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;3.4795,.0762,0;3.8585,2.3894,0;.6206,3.7251,0;1.2132,2.441,0;1.5589,3.3794,0;1.8525,.6702,0;-2.1987,2.6108,0;-.5734,3.2096,0;2.1516,-1.0358,0;2.7503,3.7206,0;0,2.0104,0;1.1236,-1.3417,0;-2.5903,1.1954,0;-.3178,4.0708,0;1.9046,4.3177,0;2.1516,2.0953,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;4.0313,2.8586,0;3.6856,1.9202,0;4.3276,2.2165,0;.7934,4.1943,0;.4477,3.2559,0;.744,2.6139,0;2.0281,3.2065,0;2.0239,1.1399,0;.9521,-1.8113,0;-2.9125,1.5778,0;-.4026,4.5635,0;1.5848,4.702,0;

Duplicates ChEBI28944_s0;ChEBI139285

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28944_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28944_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28944_s0.sdf

Formula	C₁₃H₂₀NO₁₀
MW	350.3
InChIKey	DUOKWMWKFGDUDQ-MCEYNNRZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.38
logP	-2.9101
PSA	182.85
MR	74.3197
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-494.61098
PM7_Total_Energy_ev	-5009.43372
PM7_Electronic_Energy_ev	-38080.85586
PM7_Dipole_Debye	16.9786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.72
PM7_LUMO_Energy_ev	3.04
PM7_COSMO_Area_square_ang	322.23
PM7_COSMO_Volue_cubic_ang	390.2
PM7_Electron_Affinity_ev	-3.04
PM7_Ionization_Energy_ev	5.72
PM7_Energy_Gap_ev	8.76
PM7_Global_Hardness_ev	4.38
PM7_Global_Softness_ev	0.228310502283105
PM7_Chemical_Potential_ev	-1.34
PM7_Electronigativity_ev	1.34
PM7_Back_Donation_Energy_ev	-1.095
PM7_Electrophilicity_ev	0.2049771689497717
OPENEYE_Name	(2~{S},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{S},2~{S})-1-acetoxy-2,3-dihydroxy-propyl]-2,4-dihydroxy-tetrahydropyran-2-carboxylate
SMILES	C(=O)(C1(CC(C(C(O1)C(C(CO)O)OC(=O)C)NC(=O)C)O)O)[O-]
Canonical_SMILES	OC[C@@H]([C@@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)OC(=O)C)O
InChI	1/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/fC13H20NO10/h14H/q-1
InChI_3D	1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8-,9+,10-,11+,13-/m0/s1
AuxInfo	1/1/N:9,10,4,11,2,3,6,13,5,12,7,1,8,14,22,17,18,20,23,15,16,21,24,19/E:(20,21)/F:m/E:m/rA:44cCCCCCCCCCCCCCNO-OOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4;s2;s3;;s7;s11s12;s2s5;s1;d1;d2;d3;s7s8;s6;s8;s11;s13;s3s12;s4;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s20;s21;s22;s23;/rC:-1.2132,2.441,0;2.4945,-.0965,0;2.9201,2.7351,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;3.4795,.0762,0;3.8585,2.3894,0;.6206,3.7251,0;1.2132,2.441,0;1.5589,3.3794,0;1.8525,.6702,0;-2.1987,2.6108,0;-.5734,3.2096,0;2.1516,-1.0358,0;2.7503,3.7206,0;0,2.0104,0;1.1236,-1.3417,0;-2.5903,1.1954,0;-.3178,4.0708,0;1.9046,4.3177,0;2.1516,2.0953,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;4.0313,2.8586,0;3.6856,1.9202,0;4.3276,2.2165,0;.7934,4.1943,0;.4477,3.2559,0;.744,2.6139,0;2.0281,3.2065,0;2.0239,1.1399,0;.9521,-1.8113,0;-2.9125,1.5778,0;-.4026,4.5635,0;1.5848,4.702,0;
Duplicates	ChEBI28944_s0;ChEBI139285
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28944_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28944_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28944_s0.sdf