CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9920_s0_p7 (4541)

Formula C₁₄H₂₃N₃O₆

MW 329.35

InChIKey YCGXMNQNHBKSKZ-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

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 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.2

logP -2.1407

PSA 143.81

MR 83.1804

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.85986

PM7_Total_Energy_ev -4359.41381

PM7_Electronic_Energy_ev -33114.0016

PM7_Dipole_Debye 11.65186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 335.12

PM7_COSMO_Volue_cubic_ang 387.95

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 2.7389600414555506

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

SMILES C1(=O)CC2N1CC(O2)CC(C(C(=O)[O-])NC(=O)C(C(C)C)[NH3+])O

Canonical_SMILES O[C@H]([C@H](C(=O)O)NC(=O)[C@H](C(C)C)[NH3+])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/h15-16H

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)/p+1/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:m/E:m/rA:46cCCCCCCCCCCCCCCNN+NOOOOO-OHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s16;/rC:0,-1.0001,0;4.9663,3.703,0;5.9953,1.2656,0;;1.9511,-1.3093,0;2.5392,-.5002,0;1.0001,0,0;4.3714,5.8585,0;5.7836,5.7843,0;3.8398,.6707,0;4.2972,4.4462,0;5.3262,2.0088,0;5.0404,5.1153,0;4.583,1.3397,0;1,-1.0001,0;3.554,3.7772,0;4.6572,2.752,0;-.7071,-1.7072,0;5.9444,3.9108,0;6.9735,1.4734,0;1.9514,.3089,0;5.6862,.3145,0;3.914,2.0829,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;1.7477,-1.766,0;2.9107,-.8348,0;.9219,.4939,0;3.9998,5.524,0;4.743,6.193,0;4.0368,6.2301,0;5.4491,6.1559,0;6.1182,5.4127,0;6.1552,6.1189,0;3.5053,1.0423,0;4.1743,.2991,0;3.9627,4.8178,0;5.6978,2.3433,0;5.375,4.7437,0;4.9176,.9681,0;3.2195,4.1488,0;3.1824,3.4426,0;4.1681,2.6481,0;3.4249,1.979,0;3.8885,3.4056,0;

Duplicates ChEBI9920_s0_p7;ChEBI182965_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9920_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9920_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9920_s0_p7.sdf

Formula	C₁₄H₂₃N₃O₆
MW	329.35
InChIKey	YCGXMNQNHBKSKZ-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
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	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.2
logP	-2.1407
PSA	143.81
MR	83.1804
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.85986
PM7_Total_Energy_ev	-4359.41381
PM7_Electronic_Energy_ev	-33114.0016
PM7_Dipole_Debye	11.65186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	335.12
PM7_COSMO_Volue_cubic_ang	387.95
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	2.7389600414555506
OPENEYE_Name	(2~{R},3~{S})-2-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-3-hydroxy-4-[(3~{S},5~{S})-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]butanoate
SMILES	C1(=O)CC2N1CC(O2)CC(C(C(=O)[O-])NC(=O)C(C(C)C)[NH3+])O
Canonical_SMILES	O[C@H]([C@H](C(=O)O)NC(=O)[C@H](C(C)C)[NH3+])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/h15-16H
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)/p+1/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:m/E:m/rA:46cCCCCCCCCCCCCCCNN+NOOOOO-OHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s16;/rC:0,-1.0001,0;4.9663,3.703,0;5.9953,1.2656,0;;1.9511,-1.3093,0;2.5392,-.5002,0;1.0001,0,0;4.3714,5.8585,0;5.7836,5.7843,0;3.8398,.6707,0;4.2972,4.4462,0;5.3262,2.0088,0;5.0404,5.1153,0;4.583,1.3397,0;1,-1.0001,0;3.554,3.7772,0;4.6572,2.752,0;-.7071,-1.7072,0;5.9444,3.9108,0;6.9735,1.4734,0;1.9514,.3089,0;5.6862,.3145,0;3.914,2.0829,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;1.7477,-1.766,0;2.9107,-.8348,0;.9219,.4939,0;3.9998,5.524,0;4.743,6.193,0;4.0368,6.2301,0;5.4491,6.1559,0;6.1182,5.4127,0;6.1552,6.1189,0;3.5053,1.0423,0;4.1743,.2991,0;3.9627,4.8178,0;5.6978,2.3433,0;5.375,4.7437,0;4.9176,.9681,0;3.2195,4.1488,0;3.1824,3.4426,0;4.1681,2.6481,0;3.4249,1.979,0;3.8885,3.4056,0;
Duplicates	ChEBI9920_s0_p7;ChEBI182965_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9920_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9920_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9920_s0_p7.sdf