CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107108_p7 (7554)

Formula C₁₅H₂₉N₈O₆

MW 417.44

InChIKey GQGHVVIOZKRIJA-VMZSHKHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -8.22

logP -1.7944

PSA 271.22

MR 101.931

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.01131

PM7_Total_Energy_ev -5490.12774

PM7_Electronic_Energy_ev -46749.753

PM7_Dipole_Debye 7.0805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.183

PM7_LUMO_Energy_ev -3.196

PM7_COSMO_Area_square_ang 414.27

PM7_COSMO_Volue_cubic_ang 490.05

PM7_Electron_Affinity_ev 3.196

PM7_Ionization_Energy_ev 10.183

PM7_Energy_Gap_ev 6.987

PM7_Global_Hardness_ev 3.4935

PM7_Global_Softness_ev 0.2862458852154

PM7_Chemical_Potential_ev -6.6895

PM7_Electronigativity_ev 6.6895

PM7_Back_Donation_Energy_ev -0.873375

PM7_Electrophilicity_ev 6.404667274939173

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S})-5-amino-2-[(2-azaniumylacetyl)amino]-5-oxo-pentanoyl]amino]acetyl]amino]-5-(diaminomethyleneammonio)pentanoate

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

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

InChI 1/C15H28N8O6/c16-6-11(25)22-8(3-4-10(17)24)13(27)21-7-12(26)23-9(14(28)29)2-1-5-20-15(18)19/h8-9H,1-7,16H2,(H2,17,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29)(H4,18,19,20)/p+1/fC15H29N8O6/h16,20-23H,17-19H2/q+1

InChI_3D 1S/C15H29N8O6/c16-6-11(25)22-8(3-4-10(17)24)13(27)21-7-12(26)23-9(14(28)29)2-1-5-20-15(18)19/h8-9,20H,1-7,16,18-19H2,(H2,17,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29)/p+1/t8-,9-/m0/s1

AuxInfo 1/1/N:11,12,10,7,13,8,9,14,15,1,2,3,4,5,6,20,17,18,19,16,21,22,23,24,25,26,27,28,29/E:(18,19)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCN+NNNN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;;s11;s11;s4s10;s5s12;d6s13;s1;s6;s6;s8;s4s9;s2s14;s3s15;d1;d2;d3;d4;d5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s16;s20;/rC:;-1.634,-3.0981,0;3.3301,-3.2321,0;.7321,-2.7321,0;5.5622,-2.366,0;9.3923,-4.7321,0;-.5,-.866,0;-2.134,-3.9641,0;2.4641,-2.7321,0;-1,-1.7321,0;6.7942,-4.2321,0;5.9282,-3.7321,0;7.6603,-4.7321,0;-.134,-2.2321,0;5.0622,-3.2321,0;8.5263,-5.2321,0;-.5,.866,0;10.2583,-5.2321,0;9.3923,-3.7321,0;-2.634,-4.8301,0;1.5981,-2.2321,0;-.634,-3.0981,0;4.1962,-2.7321,0;1,0,0;-2.134,-2.2321,0;3.3301,-4.2321,0;.7321,-3.7321,0;6.5622,-2.366,0;5.0622,-1.5,0;-.933,-.616,0;-.067,-1.116,0;-2.567,-3.7141,0;-1.701,-4.2141,0;2.2141,-3.1651,0;2.7141,-2.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;6.5442,-4.6651,0;7.0442,-3.799,0;6.1782,-3.299,0;5.6782,-4.1651,0;7.4103,-5.1651,0;7.9103,-4.299,0;.116,-1.799,0;4.8122,-3.6651,0;-.25,1.299,0;-1,.866,0;10.2583,-5.7321,0;10.6913,-4.9821,0;9.8253,-3.4821,0;8.9593,-3.4821,0;-3.067,-4.5801,0;-2.201,-5.0801,0;1.5981,-1.7321,0;-.384,-3.5311,0;4.1962,-2.2321,0;8.5263,-5.7321,0;-2.884,-5.2631,0;

Duplicates CHEMBL107108_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107108_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107108_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107108_p7.sdf

Formula	C₁₅H₂₉N₈O₆
MW	417.44
InChIKey	GQGHVVIOZKRIJA-VMZSHKHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-8.22
logP	-1.7944
PSA	271.22
MR	101.931
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.01131
PM7_Total_Energy_ev	-5490.12774
PM7_Electronic_Energy_ev	-46749.753
PM7_Dipole_Debye	7.0805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.183
PM7_LUMO_Energy_ev	-3.196
PM7_COSMO_Area_square_ang	414.27
PM7_COSMO_Volue_cubic_ang	490.05
PM7_Electron_Affinity_ev	3.196
PM7_Ionization_Energy_ev	10.183
PM7_Energy_Gap_ev	6.987
PM7_Global_Hardness_ev	3.4935
PM7_Global_Softness_ev	0.2862458852154
PM7_Chemical_Potential_ev	-6.6895
PM7_Electronigativity_ev	6.6895
PM7_Back_Donation_Energy_ev	-0.873375
PM7_Electrophilicity_ev	6.404667274939173
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S})-5-amino-2-[(2-azaniumylacetyl)amino]-5-oxo-pentanoyl]amino]acetyl]amino]-5-(diaminomethyleneammonio)pentanoate
SMILES	C(=O)(CCC(C(=O)NCC(=O)NC(C(=O)[O-])CCC[NH+]=C(N)N)NC(=O)C[NH3+])N
Canonical_SMILES	[NH3+]CC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCC[NH]=C(N)N)CCC(=O)N
InChI	1/C15H28N8O6/c16-6-11(25)22-8(3-4-10(17)24)13(27)21-7-12(26)23-9(14(28)29)2-1-5-20-15(18)19/h8-9H,1-7,16H2,(H2,17,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29)(H4,18,19,20)/p+1/fC15H29N8O6/h16,20-23H,17-19H2/q+1
InChI_3D	1S/C15H29N8O6/c16-6-11(25)22-8(3-4-10(17)24)13(27)21-7-12(26)23-9(14(28)29)2-1-5-20-15(18)19/h8-9,20H,1-7,16,18-19H2,(H2,17,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29)/p+1/t8-,9-/m0/s1
AuxInfo	1/1/N:11,12,10,7,13,8,9,14,15,1,2,3,4,5,6,20,17,18,19,16,21,22,23,24,25,26,27,28,29/E:(18,19)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCN+NNNN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;;s11;s11;s4s10;s5s12;d6s13;s1;s6;s6;s8;s4s9;s2s14;s3s15;d1;d2;d3;d4;d5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s16;s20;/rC:;-1.634,-3.0981,0;3.3301,-3.2321,0;.7321,-2.7321,0;5.5622,-2.366,0;9.3923,-4.7321,0;-.5,-.866,0;-2.134,-3.9641,0;2.4641,-2.7321,0;-1,-1.7321,0;6.7942,-4.2321,0;5.9282,-3.7321,0;7.6603,-4.7321,0;-.134,-2.2321,0;5.0622,-3.2321,0;8.5263,-5.2321,0;-.5,.866,0;10.2583,-5.2321,0;9.3923,-3.7321,0;-2.634,-4.8301,0;1.5981,-2.2321,0;-.634,-3.0981,0;4.1962,-2.7321,0;1,0,0;-2.134,-2.2321,0;3.3301,-4.2321,0;.7321,-3.7321,0;6.5622,-2.366,0;5.0622,-1.5,0;-.933,-.616,0;-.067,-1.116,0;-2.567,-3.7141,0;-1.701,-4.2141,0;2.2141,-3.1651,0;2.7141,-2.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;6.5442,-4.6651,0;7.0442,-3.799,0;6.1782,-3.299,0;5.6782,-4.1651,0;7.4103,-5.1651,0;7.9103,-4.299,0;.116,-1.799,0;4.8122,-3.6651,0;-.25,1.299,0;-1,.866,0;10.2583,-5.7321,0;10.6913,-4.9821,0;9.8253,-3.4821,0;8.9593,-3.4821,0;-3.067,-4.5801,0;-2.201,-5.0801,0;1.5981,-1.7321,0;-.384,-3.5311,0;4.1962,-2.2321,0;8.5263,-5.7321,0;-2.884,-5.2631,0;
Duplicates	CHEMBL107108_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107108_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107108_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107108_p7.sdf