CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107119_p7 (7567)

Formula C₁₆H₃₁N₈O₆

MW 431.47

InChIKey AEZOASMPUUKSOB-NBGDJCJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 3

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 -7.68

logP -1.4059

PSA 271.22

MR 106.738

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.25409

PM7_Total_Energy_ev -5639.68106

PM7_Electronic_Energy_ev -47462.1584

PM7_Dipole_Debye 17.11644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev -3.773

PM7_COSMO_Area_square_ang 451

PM7_COSMO_Volue_cubic_ang 515.05

PM7_Electron_Affinity_ev 3.773

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 6.06

PM7_Global_Hardness_ev 3.03

PM7_Global_Softness_ev 0.33003300330033003

PM7_Chemical_Potential_ev -6.803

PM7_Electronigativity_ev 6.803

PM7_Back_Donation_Energy_ev -0.7575

PM7_Electrophilicity_ev 7.637097194719472

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

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

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

InChI 1/C16H30N8O6/c1-8(13(27)24-10(15(29)30)3-2-6-21-16(19)20)22-14(28)9(4-5-11(18)25)23-12(26)7-17/h8-10H,2-7,17H2,1H3,(H2,18,25)(H,22,28)(H,23,26)(H,24,27)(H,29,30)(H4,19,20,21)/p+1/fC16H31N8O6/h17,21-24H,18-20H2/q+1

InChI_3D 1S/C16H31N8O6/c1-8(13(27)24-10(15(29)30)3-2-6-21-16(19)20)22-14(28)9(4-5-11(18)25)23-12(26)7-17/h8-10,21H,2-7,17,19-20H2,1H3,(H2,18,25)(H,22,28)(H,23,26)(H,24,27)(H,29,30)/p+1/t8-,9-,10-/m0/s1

AuxInfo 1/1/N:7,11,12,10,8,13,9,15,14,16,1,2,4,3,5,6,21,18,19,20,17,23,22,24,25,26,28,27,29,30/E:(19,20)(29,30)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCN+NNNN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;;s11;s11;s3s10;s4s7;s5s12;d6s13;s1;s6;s6;s9;s2s14;s3s15;s4s16;d1;d2;d3;d4;d5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s17;s21;/rC:;-3,-3.4641,0;-.634,-3.0981,0;-.2679,-5.4641,0;.5981,-7.6962,0;-1.7679,-11.5263,0;.7321,-3.7321,0;-.5,-.866,0;-3.5,-4.3301,0;-1,-1.7321,0;-1.2679,-8.9282,0;-.7679,-8.0622,0;-1.7679,-9.7942,0;-1.5,-2.5981,0;.2321,-4.5981,0;-.2679,-7.1962,0;-2.2679,-10.6603,0;-.5,.866,0;-.7679,-11.5263,0;-2.2679,-12.3923,0;-4,-5.1962,0;-2,-3.4641,0;-.634,-4.0981,0;.2321,-6.3301,0;1,0,0;-3.5,-2.5981,0;.2321,-2.5981,0;-1.2679,-5.4641,0;1.4641,-7.1962,0;.5981,-8.6962,0;1.1651,-3.9821,0;.9821,-3.299,0;.299,-3.4821,0;-.933,-.616,0;-.067,-1.116,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.701,-8.6782,0;-.8349,-9.1782,0;-.3349,-8.3122,0;-1.201,-7.8122,0;-2.201,-9.5442,0;-1.3349,-10.0442,0;-1.933,-2.3481,0;.6651,-4.8481,0;-.701,-6.9462,0;-.25,1.299,0;-1,.866,0;-.5179,-11.0933,0;-.5179,-11.9593,0;-2.0179,-12.8253,0;-2.7679,-12.3923,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-1.75,-3.8971,0;-1.067,-4.3481,0;.7321,-6.3301,0;-2.7679,-10.6603,0;-4.25,-5.6292,0;

Duplicates CHEMBL107119_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107119_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107119_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107119_p7.sdf

Formula	C₁₆H₃₁N₈O₆
MW	431.47
InChIKey	AEZOASMPUUKSOB-NBGDJCJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	3
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	-7.68
logP	-1.4059
PSA	271.22
MR	106.738
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.25409
PM7_Total_Energy_ev	-5639.68106
PM7_Electronic_Energy_ev	-47462.1584
PM7_Dipole_Debye	17.11644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	-3.773
PM7_COSMO_Area_square_ang	451
PM7_COSMO_Volue_cubic_ang	515.05
PM7_Electron_Affinity_ev	3.773
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	6.06
PM7_Global_Hardness_ev	3.03
PM7_Global_Softness_ev	0.33003300330033003
PM7_Chemical_Potential_ev	-6.803
PM7_Electronigativity_ev	6.803
PM7_Back_Donation_Energy_ev	-0.7575
PM7_Electrophilicity_ev	7.637097194719472
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-amino-2-[(2-azaniumylacetyl)amino]-5-oxo-pentanoyl]amino]propanoyl]amino]-5-(diaminomethyleneammonio)pentanoate
SMILES	C(=O)(CCC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC[NH+]=C(N)N)C)NC(=O)C[NH3+])N
Canonical_SMILES	[NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC[NH]=C(N)N)C)CCC(=O)N
InChI	1/C16H30N8O6/c1-8(13(27)24-10(15(29)30)3-2-6-21-16(19)20)22-14(28)9(4-5-11(18)25)23-12(26)7-17/h8-10H,2-7,17H2,1H3,(H2,18,25)(H,22,28)(H,23,26)(H,24,27)(H,29,30)(H4,19,20,21)/p+1/fC16H31N8O6/h17,21-24H,18-20H2/q+1
InChI_3D	1S/C16H31N8O6/c1-8(13(27)24-10(15(29)30)3-2-6-21-16(19)20)22-14(28)9(4-5-11(18)25)23-12(26)7-17/h8-10,21H,2-7,17,19-20H2,1H3,(H2,18,25)(H,22,28)(H,23,26)(H,24,27)(H,29,30)/p+1/t8-,9-,10-/m0/s1
AuxInfo	1/1/N:7,11,12,10,8,13,9,15,14,16,1,2,4,3,5,6,21,18,19,20,17,23,22,24,25,26,28,27,29,30/E:(19,20)(29,30)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCN+NNNN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;;s11;s11;s3s10;s4s7;s5s12;d6s13;s1;s6;s6;s9;s2s14;s3s15;s4s16;d1;d2;d3;d4;d5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s17;s21;/rC:;-3,-3.4641,0;-.634,-3.0981,0;-.2679,-5.4641,0;.5981,-7.6962,0;-1.7679,-11.5263,0;.7321,-3.7321,0;-.5,-.866,0;-3.5,-4.3301,0;-1,-1.7321,0;-1.2679,-8.9282,0;-.7679,-8.0622,0;-1.7679,-9.7942,0;-1.5,-2.5981,0;.2321,-4.5981,0;-.2679,-7.1962,0;-2.2679,-10.6603,0;-.5,.866,0;-.7679,-11.5263,0;-2.2679,-12.3923,0;-4,-5.1962,0;-2,-3.4641,0;-.634,-4.0981,0;.2321,-6.3301,0;1,0,0;-3.5,-2.5981,0;.2321,-2.5981,0;-1.2679,-5.4641,0;1.4641,-7.1962,0;.5981,-8.6962,0;1.1651,-3.9821,0;.9821,-3.299,0;.299,-3.4821,0;-.933,-.616,0;-.067,-1.116,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.701,-8.6782,0;-.8349,-9.1782,0;-.3349,-8.3122,0;-1.201,-7.8122,0;-2.201,-9.5442,0;-1.3349,-10.0442,0;-1.933,-2.3481,0;.6651,-4.8481,0;-.701,-6.9462,0;-.25,1.299,0;-1,.866,0;-.5179,-11.0933,0;-.5179,-11.9593,0;-2.0179,-12.8253,0;-2.7679,-12.3923,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-1.75,-3.8971,0;-1.067,-4.3481,0;.7321,-6.3301,0;-2.7679,-10.6603,0;-4.25,-5.6292,0;
Duplicates	CHEMBL107119_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107119_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107119_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107119_p7.sdf