CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193051 (106496)

Formula C₁₂H₂₈N₄O₃

MW 276.38

InChIKey UDSKGBFGTTXSBC-DNLYCVPKNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.28

logP -3.0556

PSA 138.29

MR 76.5611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.81091

PM7_Total_Energy_ev -3469.52668

PM7_Electronic_Energy_ev -27901.31315

PM7_Dipole_Debye 10.15206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.433

PM7_LUMO_Energy_ev -5.79

PM7_COSMO_Area_square_ang 285.09

PM7_COSMO_Volue_cubic_ang 342.99

PM7_Electron_Affinity_ev 5.79

PM7_Ionization_Energy_ev 15.433

PM7_Energy_Gap_ev 9.643

PM7_Global_Hardness_ev 4.8215

PM7_Global_Softness_ev 0.20740433475059628

PM7_Chemical_Potential_ev -10.6115

PM7_Electronigativity_ev 10.6115

PM7_Back_Donation_Energy_ev -1.205375

PM7_Electrophilicity_ev 11.677271829306232

OPENEYE_Name (2~{S})-2-azaniumyl-5-[4-(3-azaniumylpropylammonio)butylamino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NCCCC[NH2+]CCC[NH3+]

Canonical_SMILES [NH3+]CCC[NH2+]CCCCNC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C12H26N4O3/c13-6-3-8-15-7-1-2-9-16-11(17)5-4-10(14)12(18)19/h10,15H,1-9,13-14H2,(H,16,17)(H,18,19)/p+2/fC12H28N4O3/h13-16H/q+2

InChI_3D 1S/C12H26N4O3/c13-6-3-8-15-7-1-2-9-16-11(17)5-4-10(14)12(18)19/h10,15H,1-9,13-14H2,(H,16,17)(H,18,19)/p+3/t10-/m0/s1

AuxInfo 1/1/N:6,5,7,4,3,10,9,11,8,12,1,2,14,15,16,13,18,17,19/E:(18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCNN+N+N+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;s5;s6;s7;s7;s2s4;s1s8;s10;s12;s9s11;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;1,3.4641,0;3,6.9282,0;0,1.7321,0;1.5,4.3301,0;3.5,7.7942,0;2.5,6.0622,0;-1.5,-2.5981,0;-.5,.866,0;4,8.6603,0;-2,-3.4641,0;2,5.1962,0;-.634,-4.0981,0;1,0,0;.2321,-2.5981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;3.067,8.0442,0;3.933,7.5442,0;2.933,5.8122,0;2.067,6.3122,0;-1.933,-2.3481,0;-1,.866,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;1.567,5.4462,0;2.433,4.9462,0;

Duplicates ChEBI193051

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193051.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193051.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193051.sdf

Formula	C₁₂H₂₈N₄O₃
MW	276.38
InChIKey	UDSKGBFGTTXSBC-DNLYCVPKNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.28
logP	-3.0556
PSA	138.29
MR	76.5611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.81091
PM7_Total_Energy_ev	-3469.52668
PM7_Electronic_Energy_ev	-27901.31315
PM7_Dipole_Debye	10.15206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.433
PM7_LUMO_Energy_ev	-5.79
PM7_COSMO_Area_square_ang	285.09
PM7_COSMO_Volue_cubic_ang	342.99
PM7_Electron_Affinity_ev	5.79
PM7_Ionization_Energy_ev	15.433
PM7_Energy_Gap_ev	9.643
PM7_Global_Hardness_ev	4.8215
PM7_Global_Softness_ev	0.20740433475059628
PM7_Chemical_Potential_ev	-10.6115
PM7_Electronigativity_ev	10.6115
PM7_Back_Donation_Energy_ev	-1.205375
PM7_Electrophilicity_ev	11.677271829306232
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[4-(3-azaniumylpropylammonio)butylamino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NCCCC[NH2+]CCC[NH3+]
Canonical_SMILES	[NH3+]CCC[NH2+]CCCCNC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C12H26N4O3/c13-6-3-8-15-7-1-2-9-16-11(17)5-4-10(14)12(18)19/h10,15H,1-9,13-14H2,(H,16,17)(H,18,19)/p+2/fC12H28N4O3/h13-16H/q+2
InChI_3D	1S/C12H26N4O3/c13-6-3-8-15-7-1-2-9-16-11(17)5-4-10(14)12(18)19/h10,15H,1-9,13-14H2,(H,16,17)(H,18,19)/p+3/t10-/m0/s1
AuxInfo	1/1/N:6,5,7,4,3,10,9,11,8,12,1,2,14,15,16,13,18,17,19/E:(18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCNN+N+N+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;s5;s6;s7;s7;s2s4;s1s8;s10;s12;s9s11;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;1,3.4641,0;3,6.9282,0;0,1.7321,0;1.5,4.3301,0;3.5,7.7942,0;2.5,6.0622,0;-1.5,-2.5981,0;-.5,.866,0;4,8.6603,0;-2,-3.4641,0;2,5.1962,0;-.634,-4.0981,0;1,0,0;.2321,-2.5981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;3.067,8.0442,0;3.933,7.5442,0;2.933,5.8122,0;2.067,6.3122,0;-1.933,-2.3481,0;-1,.866,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;1.567,5.4462,0;2.433,4.9462,0;
Duplicates	ChEBI193051
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193051.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193051.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193051.sdf