CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17261_p7 (6266)

Formula C₁₂H₂₁N₃O₈

MW 335.31

InChIKey YTTRPBWEMMPYSW-GAKSAGRZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 45

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 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -6.55

logP -4.0867

PSA 193.06

MR 73.9947

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.30949

PM7_Total_Energy_ev -4678.79451

PM7_Electronic_Energy_ev -34581.07365

PM7_Dipole_Debye 12.56335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 324.64

PM7_COSMO_Volue_cubic_ang 371.2

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 9.669

PM7_Global_Hardness_ev 4.8345

PM7_Global_Softness_ev 0.2068466232288758

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.208625

PM7_Electrophilicity_ev 2.6265963646705965

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-azaniumyl-4-oxo-butanoate

SMILES C(=O)(C)NC1C(C(C(OC1NC(=O)CC(C(=O)[O-])[NH3+])CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](NC(=O)C[C@@H](C(=O)O)[NH3+])[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/h13-15H

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)/p+1/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:m/E:m/rA:44cCCCCCCCCCCCCN+NNOOOOO-OOOHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s23;s13;/rC:-2.4473,-1.3237,0;-3.2346,1.9602,0;-5.3791,2.5935,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;-4.2191,1.7846,0;1.4725,3.1448,0;-5.2035,1.609,0;-6.188,1.4335,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;-2.7875,-2.264,0;-2.8944,2.9006,0;-4.6143,3.2378,0;0,2.0104,0;-6.3195,2.9337,0;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;-4.3069,2.2769,0;-4.1313,1.2924,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.1157,1.1168,0;-6.1002,.9412,0;-6.2758,1.9257,0;-1.1407,-1.5305,0;-2.7604,.7252,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-6.6802,1.3457,0;

Duplicates ChEBI17261_p7;ChEBI58080

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17261_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17261_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17261_p7.sdf

Formula	C₁₂H₂₁N₃O₈
MW	335.31
InChIKey	YTTRPBWEMMPYSW-GAKSAGRZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	45
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	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-6.55
logP	-4.0867
PSA	193.06
MR	73.9947
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.30949
PM7_Total_Energy_ev	-4678.79451
PM7_Electronic_Energy_ev	-34581.07365
PM7_Dipole_Debye	12.56335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	324.64
PM7_COSMO_Volue_cubic_ang	371.2
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	9.669
PM7_Global_Hardness_ev	4.8345
PM7_Global_Softness_ev	0.2068466232288758
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.208625
PM7_Electrophilicity_ev	2.6265963646705965
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-azaniumyl-4-oxo-butanoate
SMILES	C(=O)(C)NC1C(C(C(OC1NC(=O)CC(C(=O)[O-])[NH3+])CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](NC(=O)C[C@@H](C(=O)O)[NH3+])[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/h13-15H
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)/p+1/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:m/E:m/rA:44cCCCCCCCCCCCCN+NNOOOOO-OOOHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s23;s13;/rC:-2.4473,-1.3237,0;-3.2346,1.9602,0;-5.3791,2.5935,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;-4.2191,1.7846,0;1.4725,3.1448,0;-5.2035,1.609,0;-6.188,1.4335,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;-2.7875,-2.264,0;-2.8944,2.9006,0;-4.6143,3.2378,0;0,2.0104,0;-6.3195,2.9337,0;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;-4.3069,2.2769,0;-4.1313,1.2924,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.1157,1.1168,0;-6.1002,.9412,0;-6.2758,1.9257,0;-1.1407,-1.5305,0;-2.7604,.7252,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-6.6802,1.3457,0;
Duplicates	ChEBI17261_p7;ChEBI58080
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17261_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17261_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17261_p7.sdf