CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106815_p0_t0 (7228)

Formula C₉H₂₀N₈O₄

MW 304.31

InChIKey VDNHQWIPHPLQBI-PAAXNATGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4.88

logP 0.1163

PSA 224.3

MR 72.4195

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.47371

PM7_Total_Energy_ev -4043.50435

PM7_Electronic_Energy_ev -30595.55699

PM7_Dipole_Debye 8.01213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.585

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 286.69

PM7_COSMO_Volue_cubic_ang 354.35

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.585

PM7_Energy_Gap_ev 9.028

PM7_Global_Hardness_ev 4.514

PM7_Global_Softness_ev 0.22153300841825432

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -1.1285

PM7_Electrophilicity_ev 2.8483651971643775

OPENEYE_Name (2~{S})-2-amino-~{N}-[(1~{S})-2-amino-1-(aminomethyl)-2-oxo-ethyl]-5-[(~{E})-[amino(nitramido)methylene]amino]pentanamide

SMILES C(=O)(C(CN)NC(=O)C(CCCN=C(N)N[N+](=O)[O-])N)N

Canonical_SMILES NC[C@@H](C(=O)N)NC(=O)[C@H](CCC/N=C(/N[N](=O)O)N)N

InChI 1/C9H20N8O4/c10-4-6(7(12)18)15-8(19)5(11)2-1-3-14-9(13)16-17(20)21/h5-6H,1-4,10-11H2,(H2,12,18)(H,15,19)(H3,13,14,16)/f/h15-16H,12-13H2

InChI_3D 1S/C9H21N8O4/c10-4-6(7(12)18)15-8(19)5(11)2-1-3-14-9(13)16-17(20)21/h5-6H,1-4,10-11H2,(H2,12,18)(H,15,19)(H,20,21)(H3,13,14,16)/t5-,6-/m0/s1

AuxInfo 1/1/N:4,5,6,7,9,8,1,2,3,13,14,11,12,10,15,16,17,19,20,18,21/E:(20,21)/F:m/E:m/CRV:17.5/rA:41cCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s7;s2s5;w3s6;s1;s3;s7;s9;s2s8;s3;s16;s17;d1;d2;d17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-2,-1.7321,0;-4,-6.9282,0;-3.5,-4.3301,0;-3,-3.4641,0;-4,-5.1962,0;.366,-1.366,0;-.5,-.866,0;-2.5,-2.5981,0;-4.5,-6.0622,0;-.5,.866,0;-3,-6.9282,0;1.2321,-1.866,0;-3.366,-2.0981,0;-1,-1.7321,0;-4.5,-7.7942,0;-5.5,-7.7942,0;-6,-8.6603,0;1,0,0;-2.5,-.866,0;-6,-6.9282,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-4.433,-4.9462,0;-3.567,-5.4462,0;.116,-1.799,0;.616,-.933,0;-.933,-.616,0;-2.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-2.75,-6.4952,0;-2.75,-7.3612,0;1.2321,-2.366,0;1.6651,-1.616,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-.75,-2.1651,0;-4.25,-8.2272,0;

Duplicates CHEMBL106815_p0_t0;CHEMBL1204426_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106815_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106815_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106815_p0_t0.sdf

Formula	C₉H₂₀N₈O₄
MW	304.31
InChIKey	VDNHQWIPHPLQBI-PAAXNATGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4.88
logP	0.1163
PSA	224.3
MR	72.4195
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.47371
PM7_Total_Energy_ev	-4043.50435
PM7_Electronic_Energy_ev	-30595.55699
PM7_Dipole_Debye	8.01213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.585
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	286.69
PM7_COSMO_Volue_cubic_ang	354.35
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.585
PM7_Energy_Gap_ev	9.028
PM7_Global_Hardness_ev	4.514
PM7_Global_Softness_ev	0.22153300841825432
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-1.1285
PM7_Electrophilicity_ev	2.8483651971643775
OPENEYE_Name	(2~{S})-2-amino-~{N}-[(1~{S})-2-amino-1-(aminomethyl)-2-oxo-ethyl]-5-[(~{E})-[amino(nitramido)methylene]amino]pentanamide
SMILES	C(=O)(C(CN)NC(=O)C(CCCN=C(N)N[N+](=O)[O-])N)N
Canonical_SMILES	NC[C@@H](C(=O)N)NC(=O)[C@H](CCC/N=C(/N[N](=O)O)N)N
InChI	1/C9H20N8O4/c10-4-6(7(12)18)15-8(19)5(11)2-1-3-14-9(13)16-17(20)21/h5-6H,1-4,10-11H2,(H2,12,18)(H,15,19)(H3,13,14,16)/f/h15-16H,12-13H2
InChI_3D	1S/C9H21N8O4/c10-4-6(7(12)18)15-8(19)5(11)2-1-3-14-9(13)16-17(20)21/h5-6H,1-4,10-11H2,(H2,12,18)(H,15,19)(H,20,21)(H3,13,14,16)/t5-,6-/m0/s1
AuxInfo	1/1/N:4,5,6,7,9,8,1,2,3,13,14,11,12,10,15,16,17,19,20,18,21/E:(20,21)/F:m/E:m/CRV:17.5/rA:41cCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s7;s2s5;w3s6;s1;s3;s7;s9;s2s8;s3;s16;s17;d1;d2;d17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-2,-1.7321,0;-4,-6.9282,0;-3.5,-4.3301,0;-3,-3.4641,0;-4,-5.1962,0;.366,-1.366,0;-.5,-.866,0;-2.5,-2.5981,0;-4.5,-6.0622,0;-.5,.866,0;-3,-6.9282,0;1.2321,-1.866,0;-3.366,-2.0981,0;-1,-1.7321,0;-4.5,-7.7942,0;-5.5,-7.7942,0;-6,-8.6603,0;1,0,0;-2.5,-.866,0;-6,-6.9282,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-4.433,-4.9462,0;-3.567,-5.4462,0;.116,-1.799,0;.616,-.933,0;-.933,-.616,0;-2.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-2.75,-6.4952,0;-2.75,-7.3612,0;1.2321,-2.366,0;1.6651,-1.616,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-.75,-2.1651,0;-4.25,-8.2272,0;
Duplicates	CHEMBL106815_p0_t0;CHEMBL1204426_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106815_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106815_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106815_p0_t0.sdf