CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193052 (106497)

Formula C₁₅H₃₆N₅O₃

MW 334.48

InChIKey ONKGWWXHTADVND-YQUYNTTFNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 60

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 18

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 8

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.17

logP -4.1021

PSA 154.9

MR 95.0415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 394.64529

PM7_Total_Energy_ev -4121.67189

PM7_Electronic_Energy_ev -36087.18092

PM7_Dipole_Debye 27.01192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.152

PM7_LUMO_Energy_ev -8.274

PM7_COSMO_Area_square_ang 366.7

PM7_COSMO_Volue_cubic_ang 444.34

PM7_Electron_Affinity_ev 8.274

PM7_Ionization_Energy_ev 17.152

PM7_Energy_Gap_ev 8.878

PM7_Global_Hardness_ev 4.439

PM7_Global_Softness_ev 0.22527596305474207

PM7_Chemical_Potential_ev -12.713

PM7_Electronigativity_ev 12.713

PM7_Back_Donation_Energy_ev -1.10975

PM7_Electrophilicity_ev 18.20459213786889

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

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

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

InChI 1/C15H33N5O3/c16-7-3-10-18-8-1-2-9-19-11-4-12-20-14(21)6-5-13(17)15(22)23/h13,18-19H,1-12,16-17H2,(H,20,21)(H,22,23)/p+3/fC15H36N5O3/h16-20H/q+3

InChI_3D 1S/C15H33N5O3/c16-7-3-10-18-8-1-2-9-19-11-4-12-20-14(21)6-5-13(17)15(22)23/h13,18-19H,1-12,16-17H2,(H,20,21)(H,22,23)/p+4/t13-/m0/s1

AuxInfo 1/1/N:6,5,8,7,4,3,13,11,10,14,12,9,15,1,2,17,18,20,19,16,22,21,23/E:(22,23)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCNN+N+N+N+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;;s7;s5;s6;s7;s8;s8;s2s4;s1s9;s13;s15;s10s12;s11s14;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;2.5,6.0622,0;3,6.9282,0;.5,2.5981,0;5,10.3923,0;0,1.7321,0;2,5.1962,0;3.5,7.7942,0;1,3.4641,0;5.5,11.2583,0;4.5,9.5263,0;-1.5,-2.5981,0;-.5,.866,0;6,12.1244,0;-2,-3.4641,0;1.5,4.3301,0;4,8.6603,0;-.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;2.933,5.8122,0;2.067,6.3122,0;3.433,6.6782,0;2.567,7.1782,0;.067,2.8481,0;.933,2.3481,0;4.567,10.6423,0;5.433,10.1423,0;.433,1.4821,0;-.433,1.9821,0;2.433,4.9462,0;1.567,5.4462,0;3.933,7.5442,0;3.067,8.0442,0;.567,3.7141,0;1.433,3.2141,0;5.933,11.0083,0;5.067,11.5083,0;4.067,9.7763,0;4.933,9.2763,0;-1.933,-2.3481,0;-1,.866,0;6.433,11.8744,0;5.567,12.3744,0;6.25,12.5574,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;1.933,4.0801,0;1.067,4.5801,0;4.433,8.4103,0;3.567,8.9103,0;

Duplicates ChEBI193052

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193052.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193052.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193052.sdf

Formula	C₁₅H₃₆N₅O₃
MW	334.48
InChIKey	ONKGWWXHTADVND-YQUYNTTFNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	60
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	18
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	8
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.17
logP	-4.1021
PSA	154.9
MR	95.0415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	394.64529
PM7_Total_Energy_ev	-4121.67189
PM7_Electronic_Energy_ev	-36087.18092
PM7_Dipole_Debye	27.01192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.152
PM7_LUMO_Energy_ev	-8.274
PM7_COSMO_Area_square_ang	366.7
PM7_COSMO_Volue_cubic_ang	444.34
PM7_Electron_Affinity_ev	8.274
PM7_Ionization_Energy_ev	17.152
PM7_Energy_Gap_ev	8.878
PM7_Global_Hardness_ev	4.439
PM7_Global_Softness_ev	0.22527596305474207
PM7_Chemical_Potential_ev	-12.713
PM7_Electronigativity_ev	12.713
PM7_Back_Donation_Energy_ev	-1.10975
PM7_Electrophilicity_ev	18.20459213786889
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[3-[4-(3-azaniumylpropylammonio)butylammonio]propylamino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NCCC[NH2+]CCCC[NH2+]CCC[NH3+]
Canonical_SMILES	[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C15H33N5O3/c16-7-3-10-18-8-1-2-9-19-11-4-12-20-14(21)6-5-13(17)15(22)23/h13,18-19H,1-12,16-17H2,(H,20,21)(H,22,23)/p+3/fC15H36N5O3/h16-20H/q+3
InChI_3D	1S/C15H33N5O3/c16-7-3-10-18-8-1-2-9-19-11-4-12-20-14(21)6-5-13(17)15(22)23/h13,18-19H,1-12,16-17H2,(H,20,21)(H,22,23)/p+4/t13-/m0/s1
AuxInfo	1/1/N:6,5,8,7,4,3,13,11,10,14,12,9,15,1,2,17,18,20,19,16,22,21,23/E:(22,23)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCNN+N+N+N+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;;s7;s5;s6;s7;s8;s8;s2s4;s1s9;s13;s15;s10s12;s11s14;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;2.5,6.0622,0;3,6.9282,0;.5,2.5981,0;5,10.3923,0;0,1.7321,0;2,5.1962,0;3.5,7.7942,0;1,3.4641,0;5.5,11.2583,0;4.5,9.5263,0;-1.5,-2.5981,0;-.5,.866,0;6,12.1244,0;-2,-3.4641,0;1.5,4.3301,0;4,8.6603,0;-.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;2.933,5.8122,0;2.067,6.3122,0;3.433,6.6782,0;2.567,7.1782,0;.067,2.8481,0;.933,2.3481,0;4.567,10.6423,0;5.433,10.1423,0;.433,1.4821,0;-.433,1.9821,0;2.433,4.9462,0;1.567,5.4462,0;3.933,7.5442,0;3.067,8.0442,0;.567,3.7141,0;1.433,3.2141,0;5.933,11.0083,0;5.067,11.5083,0;4.067,9.7763,0;4.933,9.2763,0;-1.933,-2.3481,0;-1,.866,0;6.433,11.8744,0;5.567,12.3744,0;6.25,12.5574,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;1.933,4.0801,0;1.067,4.5801,0;4.433,8.4103,0;3.567,8.9103,0;
Duplicates	ChEBI193052
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193052.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193052.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193052.sdf