CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17261_p0 (6265)

Formula C₁₂H₂₁N₃O₈

MW 335.31

InChIKey YTTRPBWEMMPYSW-CMENSOBENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -6.93

logP -2.6696

PSA 191.44

MR 72.737

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.74379

PM7_Total_Energy_ev -4679.6889

PM7_Electronic_Energy_ev -34140.12197

PM7_Dipole_Debye 4.14955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.07

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 329.65

PM7_COSMO_Volue_cubic_ang 372.09

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 10.07

PM7_Energy_Gap_ev 10.193

PM7_Global_Hardness_ev 5.0965

PM7_Global_Softness_ev 0.19621308741293045

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.274125

PM7_Electrophilicity_ev 2.426734253899735

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

SMILES C(=O)(C)NC1C(C(C(OC1NC(=O)CC(C(=O)O)N)CO)O)O

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

InChI 1/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/f/h14-15,21H

InChI_3D 1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1

AuxInfo 1/1/N:9,10,11,1,12,7,2,4,6,5,8,3,13,14,15,23,16,17,22,21,18,20,19/E:(21,22)/F:9,10,11,1,12,7,2,4,6,5,8,3,13,14,15,23,16,17,22,21,20,18,19/rA:44cCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1;s2;s7;s3s10;s12;s1s4;s2s8;d1;d2;d3;s7s8;s3;s5;s6;s11;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s20;s21;s22;s23;/rC:-2.4473,-1.3237,0;-3.2346,1.9602,0;-3.4946,4.1811,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;-2.8944,2.9006,0;1.4725,3.1448,0;-2.5543,3.8409,0;-2.2141,4.7813,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;-2.7875,-2.264,0;-4.2191,1.7846,0;-4.2594,3.5368,0;0,2.0104,0;-3.6702,5.1656,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-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;-3.3646,3.0707,0;-2.4243,2.7305,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.0841,3.6708,0;-1.7219,4.8691,0;-2.5362,5.1637,0;-1.1407,-1.5305,0;-2.7604,.7252,0;-4.1404,5.3357,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI17261_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17261_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17261_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17261_p0.sdf

Formula	C₁₂H₂₁N₃O₈
MW	335.31
InChIKey	YTTRPBWEMMPYSW-CMENSOBENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-6.93
logP	-2.6696
PSA	191.44
MR	72.737
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.74379
PM7_Total_Energy_ev	-4679.6889
PM7_Electronic_Energy_ev	-34140.12197
PM7_Dipole_Debye	4.14955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.07
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	329.65
PM7_COSMO_Volue_cubic_ang	372.09
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	10.07
PM7_Energy_Gap_ev	10.193
PM7_Global_Hardness_ev	5.0965
PM7_Global_Softness_ev	0.19621308741293045
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.274125
PM7_Electrophilicity_ev	2.426734253899735
OPENEYE_Name	(2~{S})-4-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]-2-amino-4-oxo-butanoic acid
SMILES	C(=O)(C)NC1C(C(C(OC1NC(=O)CC(C(=O)O)N)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](NC(=O)C[C@@H](C(=O)O)N)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/f/h14-15,21H
InChI_3D	1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1
AuxInfo	1/1/N:9,10,11,1,12,7,2,4,6,5,8,3,13,14,15,23,16,17,22,21,18,20,19/E:(21,22)/F:9,10,11,1,12,7,2,4,6,5,8,3,13,14,15,23,16,17,22,21,20,18,19/rA:44cCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1;s2;s7;s3s10;s12;s1s4;s2s8;d1;d2;d3;s7s8;s3;s5;s6;s11;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s20;s21;s22;s23;/rC:-2.4473,-1.3237,0;-3.2346,1.9602,0;-3.4946,4.1811,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;-2.8944,2.9006,0;1.4725,3.1448,0;-2.5543,3.8409,0;-2.2141,4.7813,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;-2.7875,-2.264,0;-4.2191,1.7846,0;-4.2594,3.5368,0;0,2.0104,0;-3.6702,5.1656,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-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;-3.3646,3.0707,0;-2.4243,2.7305,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.0841,3.6708,0;-1.7219,4.8691,0;-2.5362,5.1637,0;-1.1407,-1.5305,0;-2.7604,.7252,0;-4.1404,5.3357,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI17261_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17261_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17261_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17261_p0.sdf