CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28920 (8488)

Formula C₁₄H₂₄N₂O₉

MW 364.35

InChIKey ICMUIFDBEVJCQA-QDRDKJORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.36

logP -2.2937

PSA 174.65

MR 80.7286

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.37587

PM7_Total_Energy_ev -5075.0819

PM7_Electronic_Energy_ev -39778.91856

PM7_Dipole_Debye 7.81007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev 0.224

PM7_COSMO_Area_square_ang 358.45

PM7_COSMO_Volue_cubic_ang 419.29

PM7_Electron_Affinity_ev -0.224

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 9.574

PM7_Global_Hardness_ev 4.787

PM7_Global_Softness_ev 0.20889910173386256

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -1.19675

PM7_Electrophilicity_ev 2.1747408606642993

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

SMILES C(=O)(C)NC1C(C(C(OC1O)CO)O)OC(C(=O)NC(C(=O)O)C)C

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

InChI 1/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/f/h15-16,21H

InChI_3D 1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6+,8+,9+,10+,11+,14-/m0/s1

AuxInfo 1/1/N:11,10,9,12,14,13,1,7,4,6,5,2,3,8,16,15,24,17,22,18,19,21,23,25,20/E:(21,22)/F:11,10,9,12,14,13,1,7,4,6,5,2,3,8,16,15,24,17,22,18,21,19,23,25,20/rA:49cCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1;;;s7;s2s10;s3s11;s1s4;s2s14;d1;d2;d3;s7s8;s3;s6;s8;s12;s5s13;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s16;s21;s22;s23;s24;/rC:-2.4473,-1.3237,0;.5174,-2.1754,0;-.8432,-4.4444,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;2.0508,-.8913,0;.5655,-4.5691,0;1.4725,3.1448,0;1.2841,-1.5333,0;-.0765,-3.8024,0;-1.4629,-1.1481,0;.6901,-3.1604,0;-2.7875,-2.264,0;-.4219,-1.8324,0;-.6705,-5.4294,0;0,2.0104,0;-1.7826,-4.1015,0;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;.1822,-4.8901,0;.9488,-4.248,0;.8865,-4.9524,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6051,-1.9167,0;-.3976,-3.4191,0;-1.1407,-1.5305,0;1.1598,-3.3318,0;-2.1659,-4.4225,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;

Duplicates ChEBI28920;ChEBI84933_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28920.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28920.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28920.sdf

Formula	C₁₄H₂₄N₂O₉
MW	364.35
InChIKey	ICMUIFDBEVJCQA-QDRDKJORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.36
logP	-2.2937
PSA	174.65
MR	80.7286
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.37587
PM7_Total_Energy_ev	-5075.0819
PM7_Electronic_Energy_ev	-39778.91856
PM7_Dipole_Debye	7.81007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	0.224
PM7_COSMO_Area_square_ang	358.45
PM7_COSMO_Volue_cubic_ang	419.29
PM7_Electron_Affinity_ev	-0.224
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	9.574
PM7_Global_Hardness_ev	4.787
PM7_Global_Softness_ev	0.20889910173386256
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-1.19675
PM7_Electrophilicity_ev	2.1747408606642993
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoic acid
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)O)OC(C(=O)NC(C(=O)O)C)C
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)O)C)C)NC(=O)C
InChI	1/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/f/h15-16,21H
InChI_3D	1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6+,8+,9+,10+,11+,14-/m0/s1
AuxInfo	1/1/N:11,10,9,12,14,13,1,7,4,6,5,2,3,8,16,15,24,17,22,18,19,21,23,25,20/E:(21,22)/F:11,10,9,12,14,13,1,7,4,6,5,2,3,8,16,15,24,17,22,18,21,19,23,25,20/rA:49cCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1;;;s7;s2s10;s3s11;s1s4;s2s14;d1;d2;d3;s7s8;s3;s6;s8;s12;s5s13;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s16;s21;s22;s23;s24;/rC:-2.4473,-1.3237,0;.5174,-2.1754,0;-.8432,-4.4444,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;2.0508,-.8913,0;.5655,-4.5691,0;1.4725,3.1448,0;1.2841,-1.5333,0;-.0765,-3.8024,0;-1.4629,-1.1481,0;.6901,-3.1604,0;-2.7875,-2.264,0;-.4219,-1.8324,0;-.6705,-5.4294,0;0,2.0104,0;-1.7826,-4.1015,0;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;.1822,-4.8901,0;.9488,-4.248,0;.8865,-4.9524,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6051,-1.9167,0;-.3976,-3.4191,0;-1.1407,-1.5305,0;1.1598,-3.3318,0;-2.1659,-4.4225,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;
Duplicates	ChEBI28920;ChEBI84933_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28920.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28920.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28920.sdf