CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3146 (1043)

Formula C₉H₁₆N₂O₅

MW 232.24

InChIKey FYYSQDHBALBGHX-LAZLMJCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.83

logP 0.9309

PSA 118.72

MR 54.5699

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.04459

PM7_Total_Energy_ev -3172.1861

PM7_Electronic_Energy_ev -19207.6833

PM7_Dipole_Debye 4.88893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.04

PM7_LUMO_Energy_ev 0.387

PM7_COSMO_Area_square_ang 262.91

PM7_COSMO_Volue_cubic_ang 278.78

PM7_Electron_Affinity_ev -0.387

PM7_Ionization_Energy_ev 10.04

PM7_Energy_Gap_ev 10.427

PM7_Global_Hardness_ev 5.2135

PM7_Global_Softness_ev 0.19180972475304497

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -1.303375

PM7_Electrophilicity_ev 2.2341135753332693

OPENEYE_Name (2~{S})-4-amino-2-(~{tert}-butoxycarbonylamino)-4-oxo-butanoic acid

SMILES C(=O)(CC(C(=O)O)NC(=O)OC(C)(C)C)N

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

InChI 1/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/f/h11,13H,10H2

InChI_3D 1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,1,2,3,9,10,11,12,13,15,14,16/E:(1,2,3)(13,14)/F:4,5,6,7,8,1,2,3,9,10,11,12,15,13,14,16/E:(1,2,3)/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s5s6;s1;s3s8;d1;d2;d3;s2;s3s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;s10;s11;s15;/rC:;-1.5,-2.5981,0;.7321,-1.7321,0;3.3301,-1.2321,0;1.9641,-.866,0;2.9641,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;2.4641,-1.7321,0;-.5,.866,0;-.134,-2.2321,0;1,0,0;-1,-3.4641,0;.7321,-.7321,0;-2.5,-2.5981,0;1.5981,-2.2321,0;3.5801,-1.6651,0;3.0801,-.799,0;3.7631,-.9821,0;1.5311,-1.116,0;2.3971,-.616,0;1.7141,-.433,0;2.5311,-2.8481,0;3.3971,-2.3481,0;3.2141,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;-.134,-2.7321,0;-2.75,-3.0311,0;

Duplicates ChEBI3146;ChEBI180549

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3146.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3146.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3146.sdf

Formula	C₉H₁₆N₂O₅
MW	232.24
InChIKey	FYYSQDHBALBGHX-LAZLMJCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.83
logP	0.9309
PSA	118.72
MR	54.5699
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.04459
PM7_Total_Energy_ev	-3172.1861
PM7_Electronic_Energy_ev	-19207.6833
PM7_Dipole_Debye	4.88893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.04
PM7_LUMO_Energy_ev	0.387
PM7_COSMO_Area_square_ang	262.91
PM7_COSMO_Volue_cubic_ang	278.78
PM7_Electron_Affinity_ev	-0.387
PM7_Ionization_Energy_ev	10.04
PM7_Energy_Gap_ev	10.427
PM7_Global_Hardness_ev	5.2135
PM7_Global_Softness_ev	0.19180972475304497
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-1.303375
PM7_Electrophilicity_ev	2.2341135753332693
OPENEYE_Name	(2~{S})-4-amino-2-(~{tert}-butoxycarbonylamino)-4-oxo-butanoic acid
SMILES	C(=O)(CC(C(=O)O)NC(=O)OC(C)(C)C)N
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H](C(=O)O)CC(=O)N
InChI	1/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/f/h11,13H,10H2
InChI_3D	1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,1,2,3,9,10,11,12,13,15,14,16/E:(1,2,3)(13,14)/F:4,5,6,7,8,1,2,3,9,10,11,12,15,13,14,16/E:(1,2,3)/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s5s6;s1;s3s8;d1;d2;d3;s2;s3s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;s10;s11;s15;/rC:;-1.5,-2.5981,0;.7321,-1.7321,0;3.3301,-1.2321,0;1.9641,-.866,0;2.9641,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;2.4641,-1.7321,0;-.5,.866,0;-.134,-2.2321,0;1,0,0;-1,-3.4641,0;.7321,-.7321,0;-2.5,-2.5981,0;1.5981,-2.2321,0;3.5801,-1.6651,0;3.0801,-.799,0;3.7631,-.9821,0;1.5311,-1.116,0;2.3971,-.616,0;1.7141,-.433,0;2.5311,-2.8481,0;3.3971,-2.3481,0;3.2141,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;-.134,-2.7321,0;-2.75,-3.0311,0;
Duplicates	ChEBI3146;ChEBI180549
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3146.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3146.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3146.sdf