CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21615_s0 (7342)

Formula C₁₁H₁₉NO₈

MW 293.27

InChIKey MNLRQHMNZILYPY-KSKJGAJJNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.79

logP -2.1893

PSA 145.55

MR 63.3059

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.27871

PM7_Total_Energy_ev -4157.09653

PM7_Electronic_Energy_ev -28948.01186

PM7_Dipole_Debye 5.25124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev 0.165

PM7_COSMO_Area_square_ang 293.09

PM7_COSMO_Volue_cubic_ang 331.44

PM7_Electron_Affinity_ev -0.165

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 9.694

PM7_Global_Hardness_ev 4.847

PM7_Global_Softness_ev 0.20631318341242005

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.21175

PM7_Electrophilicity_ev 2.2613084382092015

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]oxypropanoic acid

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)/f/h12,16H

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:9,8,10,11,1,6,3,5,4,2,7,12,19,13,17,14,16,18,20,15/E:(16,17)/F:9,8,10,11,1,6,3,5,4,2,7,12,19,13,17,16,14,18,20,15/rA:39cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1;;s6;s2s9;s1s3;d1;d2;s6s7;s2;s5;s7;s10;s4s11;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s16;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;-2.7875,-2.264,0;-.4219,-1.8324,0;0,2.0104,0;.6901,-3.1604,0;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;.3068,-3.4814,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;

Duplicates ChEBI21615_s0;ChEBI40729;ChEBI47571;ChEBI181907_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21615_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21615_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21615_s0.sdf

Formula	C₁₁H₁₉NO₈
MW	293.27
InChIKey	MNLRQHMNZILYPY-KSKJGAJJNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.79
logP	-2.1893
PSA	145.55
MR	63.3059
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.27871
PM7_Total_Energy_ev	-4157.09653
PM7_Electronic_Energy_ev	-28948.01186
PM7_Dipole_Debye	5.25124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	0.165
PM7_COSMO_Area_square_ang	293.09
PM7_COSMO_Volue_cubic_ang	331.44
PM7_Electron_Affinity_ev	-0.165
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	9.694
PM7_Global_Hardness_ev	4.847
PM7_Global_Softness_ev	0.20631318341242005
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.21175
PM7_Electrophilicity_ev	2.2613084382092015
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]oxypropanoic acid
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)/f/h12,16H
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:9,8,10,11,1,6,3,5,4,2,7,12,19,13,17,14,16,18,20,15/E:(16,17)/F:9,8,10,11,1,6,3,5,4,2,7,12,19,13,17,16,14,18,20,15/rA:39cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1;;s6;s2s9;s1s3;d1;d2;s6s7;s2;s5;s7;s10;s4s11;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s16;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;-2.7875,-2.264,0;-.4219,-1.8324,0;0,2.0104,0;.6901,-3.1604,0;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;.3068,-3.4814,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;
Duplicates	ChEBI21615_s0;ChEBI40729;ChEBI47571;ChEBI181907_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21615_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21615_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21615_s0.sdf