CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28881_s0 (8470)

Formula C₁₁H₁₈NO₈

MW 292.27

InChIKey MNLRQHMNZILYPY-RNVZQCKINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP -2.1893

PSA 145.55

MR 63.3059

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.57912

PM7_Total_Energy_ev -4145.51118

PM7_Electronic_Energy_ev -28612.64149

PM7_Dipole_Debye 10.24526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.405

PM7_LUMO_Energy_ev 4.182

PM7_COSMO_Area_square_ang 288.14

PM7_COSMO_Volue_cubic_ang 326.36

PM7_Electron_Affinity_ev -4.182

PM7_Ionization_Energy_ev 5.405

PM7_Energy_Gap_ev 9.587

PM7_Global_Hardness_ev 4.7935

PM7_Global_Softness_ev 0.20861583394179617

PM7_Chemical_Potential_ev -0.6115

PM7_Electronigativity_ev 0.6115

PM7_Back_Donation_Energy_ev -1.198375

PM7_Electrophilicity_ev 0.039004094085741105

OPENEYE_Name (2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoate

SMILES C(=O)(C)NC1C(C(C(OC1O)CO)O)OC(C(=O)[O-])C

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

InChI 1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/fC11H18NO8/h12H/q-1

InChI_3D 1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1

AuxInfo 1/1/N:9,8,10,11,1,6,3,5,4,2,7,12,19,14,17,13,15,18,20,16/E:(16,17)/F:m/E:m/rA:38cCCCCCCCCCCCNO-OOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1;;s6;s2s9;s1s3;s2;d1;d2;s6s7;s5;s7;s10;s4s11;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s17;s18;s19;/rC:-2.4473,-1.3237,0;.5174,-2.1754,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;2.0508,-.8913,0;1.4725,3.1448,0;1.2841,-1.5333,0;-1.4629,-1.1481,0;.6901,-3.1604,0;-2.7875,-2.264,0;-.4219,-1.8324,0;0,2.0104,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;.642,-.7667,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.7297,-.508,0;2.3718,-1.2746,0;2.4341,-.5703,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6051,-1.9167,0;-1.1407,-1.5305,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;

Duplicates ChEBI28881_s0;ChEBI47979;ChEBI64848

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28881_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28881_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28881_s0.sdf

Formula	C₁₁H₁₈NO₈
MW	292.27
InChIKey	MNLRQHMNZILYPY-RNVZQCKINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	-2.1893
PSA	145.55
MR	63.3059
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.57912
PM7_Total_Energy_ev	-4145.51118
PM7_Electronic_Energy_ev	-28612.64149
PM7_Dipole_Debye	10.24526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.405
PM7_LUMO_Energy_ev	4.182
PM7_COSMO_Area_square_ang	288.14
PM7_COSMO_Volue_cubic_ang	326.36
PM7_Electron_Affinity_ev	-4.182
PM7_Ionization_Energy_ev	5.405
PM7_Energy_Gap_ev	9.587
PM7_Global_Hardness_ev	4.7935
PM7_Global_Softness_ev	0.20861583394179617
PM7_Chemical_Potential_ev	-0.6115
PM7_Electronigativity_ev	0.6115
PM7_Back_Donation_Energy_ev	-1.198375
PM7_Electrophilicity_ev	0.039004094085741105
OPENEYE_Name	(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoate
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)O)OC(C(=O)[O-])C
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)O)C)NC(=O)C
InChI	1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/fC11H18NO8/h12H/q-1
InChI_3D	1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1
AuxInfo	1/1/N:9,8,10,11,1,6,3,5,4,2,7,12,19,14,17,13,15,18,20,16/E:(16,17)/F:m/E:m/rA:38cCCCCCCCCCCCNO-OOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1;;s6;s2s9;s1s3;s2;d1;d2;s6s7;s5;s7;s10;s4s11;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s17;s18;s19;/rC:-2.4473,-1.3237,0;.5174,-2.1754,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;2.0508,-.8913,0;1.4725,3.1448,0;1.2841,-1.5333,0;-1.4629,-1.1481,0;.6901,-3.1604,0;-2.7875,-2.264,0;-.4219,-1.8324,0;0,2.0104,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;.642,-.7667,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.7297,-.508,0;2.3718,-1.2746,0;2.4341,-.5703,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6051,-1.9167,0;-1.1407,-1.5305,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;
Duplicates	ChEBI28881_s0;ChEBI47979;ChEBI64848
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28881_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28881_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28881_s0.sdf