CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195377_p7 (108486)

Formula C₁₂H₂₀N₃O₆

MW 302.31

InChIKey HJXBLWNEFLKSSL-QVDCDIEUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.55

logP -1.4149

PSA 160.44

MR 73.3101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.79246

PM7_Total_Energy_ev -4078.2427

PM7_Electronic_Energy_ev -28553.28939

PM7_Dipole_Debye 17.83074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.853

PM7_LUMO_Energy_ev 2.477

PM7_COSMO_Area_square_ang 312.46

PM7_COSMO_Volue_cubic_ang 355.45

PM7_Electron_Affinity_ev -2.477

PM7_Ionization_Energy_ev 5.853

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -1.688

PM7_Electronigativity_ev 1.688

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 0.34205810324129654

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{S})-1-(carboxylatomethylcarbamoyl)-2-methyl-propyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])C(C)C

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)C(C)C)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C12H21N3O6/c1-6(2)10(11(19)14-5-9(17)18)15-8(16)4-3-7(13)12(20)21/h6-7,10H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/p-1/fC12H20N3O6/h13-15H/q-1

InChI_3D 1S/C12H21N3O6/c1-6(2)10(11(19)14-5-9(17)18)15-8(16)4-3-7(13)12(20)21/h6-7,10H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/p+1/t7-,10-/m0/s1

AuxInfo 1/1/N:5,6,9,7,8,12,11,1,3,10,2,4,13,14,15,16,18,20,17,19,21/E:(1,2)(17,18)(20,21)/F:m/E:m/rA:41cCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;s2;s4s9;s5s6s10;s11;s2s8;s1s10;d1;d2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s15;s13;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;1.366,2.0981,0;1.7321,.7321,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;0,1.7321,0;-1.5,-2.5981,0;.866,1.2321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;-2.5981,5.2321,0;-.634,-4.0981,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;.25,2.1651,0;-1.933,-2.3481,0;.616,.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;-2.25,-3.8971,0;

Duplicates ChEBI195377_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195377_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195377_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195377_p7.sdf

Formula	C₁₂H₂₀N₃O₆
MW	302.31
InChIKey	HJXBLWNEFLKSSL-QVDCDIEUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.55
logP	-1.4149
PSA	160.44
MR	73.3101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.79246
PM7_Total_Energy_ev	-4078.2427
PM7_Electronic_Energy_ev	-28553.28939
PM7_Dipole_Debye	17.83074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.853
PM7_LUMO_Energy_ev	2.477
PM7_COSMO_Area_square_ang	312.46
PM7_COSMO_Volue_cubic_ang	355.45
PM7_Electron_Affinity_ev	-2.477
PM7_Ionization_Energy_ev	5.853
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-1.688
PM7_Electronigativity_ev	1.688
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	0.34205810324129654
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{S})-1-(carboxylatomethylcarbamoyl)-2-methyl-propyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)C(C)C)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C12H21N3O6/c1-6(2)10(11(19)14-5-9(17)18)15-8(16)4-3-7(13)12(20)21/h6-7,10H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/p-1/fC12H20N3O6/h13-15H/q-1
InChI_3D	1S/C12H21N3O6/c1-6(2)10(11(19)14-5-9(17)18)15-8(16)4-3-7(13)12(20)21/h6-7,10H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/p+1/t7-,10-/m0/s1
AuxInfo	1/1/N:5,6,9,7,8,12,11,1,3,10,2,4,13,14,15,16,18,20,17,19,21/E:(1,2)(17,18)(20,21)/F:m/E:m/rA:41cCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;s2;s4s9;s5s6s10;s11;s2s8;s1s10;d1;d2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s15;s13;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;1.366,2.0981,0;1.7321,.7321,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;0,1.7321,0;-1.5,-2.5981,0;.866,1.2321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;-2.5981,5.2321,0;-.634,-4.0981,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;.25,2.1651,0;-1.933,-2.3481,0;.616,.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;-2.25,-3.8971,0;
Duplicates	ChEBI195377_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195377_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195377_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195377_p7.sdf