CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9920_s0_p0 (4540)

Formula C₁₄H₂₃N₃O₆

MW 329.35

InChIKey YCGXMNQNHBKSKZ-AVPLDXOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.58

logP -0.7236

PSA 142.19

MR 81.9227

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.54408

PM7_Total_Energy_ev -4360.48395

PM7_Electronic_Energy_ev -33260.40286

PM7_Dipole_Debye 3.90625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.044

PM7_LUMO_Energy_ev 0.091

PM7_COSMO_Area_square_ang 335.49

PM7_COSMO_Volue_cubic_ang 395.68

PM7_Electron_Affinity_ev -0.091

PM7_Ionization_Energy_ev 10.044

PM7_Energy_Gap_ev 10.135

PM7_Global_Hardness_ev 5.0675

PM7_Global_Softness_ev 0.1973359644795264

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.266875

PM7_Electrophilicity_ev 2.4435670695609275

OPENEYE_Name (2~{R},3~{S})-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-3-hydroxy-4-[(3~{S},5~{S})-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]butanoic acid

SMILES C1(=O)CC2N1CC(O2)CC(C(C(=O)O)NC(=O)C(C(C)C)N)O

Canonical_SMILES O[C@H]([C@H](C(=O)O)NC(=O)[C@H](C(C)C)N)C[C@@H]1O[C@@H]2N(C1)C(=O)C2

InChI 1/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/f/h16,21H

InChI_3D 1S/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/t7-,8-,10-,11-,12+/m0/s1

AuxInfo 1/1/N:8,9,10,4,5,13,6,14,1,7,11,12,2,3,16,17,15,23,18,19,20,22,21/E:(1,2)(21,22)/F:8,9,10,4,5,13,6,14,1,7,11,12,2,3,16,17,15,23,18,19,22,20,21/E:(1,2)/rA:46cCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4;;;s6;s2;s3;s8s9s11;s10s12;s1s5s7;s11;s2s12;d1;d2;d3;s6s7;s3;s14;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s17;s22;s23;/rC:0,-1.0001,0;7.0205,2.3687,0;4.6572,2.752,0;;1.9511,-1.3093,0;2.5392,-.5002,0;1.0001,0,0;7.8378,4.4501,0;6.4255,4.5242,0;3.8398,.6707,0;7.7637,3.0378,0;5.3262,2.0088,0;7.0946,3.781,0;4.583,1.3397,0;1,-1.0001,0;8.4327,2.2946,0;6.0694,2.6778,0;-.7071,-1.7072,0;7.2283,1.3906,0;3.679,2.5442,0;1.9514,.3089,0;4.9663,3.703,0;5.2521,.5965,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;1.7477,-1.766,0;2.9107,-.8348,0;.9219,.4939,0;8.1723,4.0785,0;7.5033,4.8217,0;8.2094,4.7846,0;6.7972,4.8587,0;6.0539,4.1897,0;6.091,4.8958,0;3.5053,1.0423,0;4.1743,.2991,0;8.1353,3.3723,0;5.6608,1.6372,0;6.723,3.4465,0;4.2485,1.7113,0;8.9218,2.3985,0;8.2782,1.8191,0;5.9655,3.1669,0;4.6317,4.0746,0;5.0975,.121,0;

Duplicates ChEBI9920_s0_p0;ChEBI182965_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9920_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9920_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9920_s0_p0.sdf

Formula	C₁₄H₂₃N₃O₆
MW	329.35
InChIKey	YCGXMNQNHBKSKZ-AVPLDXOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.58
logP	-0.7236
PSA	142.19
MR	81.9227
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.54408
PM7_Total_Energy_ev	-4360.48395
PM7_Electronic_Energy_ev	-33260.40286
PM7_Dipole_Debye	3.90625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.044
PM7_LUMO_Energy_ev	0.091
PM7_COSMO_Area_square_ang	335.49
PM7_COSMO_Volue_cubic_ang	395.68
PM7_Electron_Affinity_ev	-0.091
PM7_Ionization_Energy_ev	10.044
PM7_Energy_Gap_ev	10.135
PM7_Global_Hardness_ev	5.0675
PM7_Global_Softness_ev	0.1973359644795264
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.266875
PM7_Electrophilicity_ev	2.4435670695609275
OPENEYE_Name	(2~{R},3~{S})-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-3-hydroxy-4-[(3~{S},5~{S})-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]butanoic acid
SMILES	C1(=O)CC2N1CC(O2)CC(C(C(=O)O)NC(=O)C(C(C)C)N)O
Canonical_SMILES	O[C@H]([C@H](C(=O)O)NC(=O)[C@H](C(C)C)N)C[C@@H]1O[C@@H]2N(C1)C(=O)C2
InChI	1/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/f/h16,21H
InChI_3D	1S/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/t7-,8-,10-,11-,12+/m0/s1
AuxInfo	1/1/N:8,9,10,4,5,13,6,14,1,7,11,12,2,3,16,17,15,23,18,19,20,22,21/E:(1,2)(21,22)/F:8,9,10,4,5,13,6,14,1,7,11,12,2,3,16,17,15,23,18,19,22,20,21/E:(1,2)/rA:46cCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4;;;s6;s2;s3;s8s9s11;s10s12;s1s5s7;s11;s2s12;d1;d2;d3;s6s7;s3;s14;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s17;s22;s23;/rC:0,-1.0001,0;7.0205,2.3687,0;4.6572,2.752,0;;1.9511,-1.3093,0;2.5392,-.5002,0;1.0001,0,0;7.8378,4.4501,0;6.4255,4.5242,0;3.8398,.6707,0;7.7637,3.0378,0;5.3262,2.0088,0;7.0946,3.781,0;4.583,1.3397,0;1,-1.0001,0;8.4327,2.2946,0;6.0694,2.6778,0;-.7071,-1.7072,0;7.2283,1.3906,0;3.679,2.5442,0;1.9514,.3089,0;4.9663,3.703,0;5.2521,.5965,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;1.7477,-1.766,0;2.9107,-.8348,0;.9219,.4939,0;8.1723,4.0785,0;7.5033,4.8217,0;8.2094,4.7846,0;6.7972,4.8587,0;6.0539,4.1897,0;6.091,4.8958,0;3.5053,1.0423,0;4.1743,.2991,0;8.1353,3.3723,0;5.6608,1.6372,0;6.723,3.4465,0;4.2485,1.7113,0;8.9218,2.3985,0;8.2782,1.8191,0;5.9655,3.1669,0;4.6317,4.0746,0;5.0975,.121,0;
Duplicates	ChEBI9920_s0_p0;ChEBI182965_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9920_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9920_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9920_s0_p0.sdf