CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106815_p0_t1 (7229)

Formula C₉H₂₂N₈O₄

MW 306.32

InChIKey VDNHQWIPHPLQBI-HJZVZRNKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.61

logP -2.6093

PSA 223.7

MR 76.5154

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 259.52303

PM7_Total_Energy_ev -4055.65263

PM7_Electronic_Energy_ev -31684.71688

PM7_Dipole_Debye 10.40916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.346

PM7_LUMO_Energy_ev -6.54

PM7_COSMO_Area_square_ang 287.54

PM7_COSMO_Volue_cubic_ang 354.14

PM7_Electron_Affinity_ev 6.54

PM7_Ionization_Energy_ev 15.346

PM7_Energy_Gap_ev 8.806

PM7_Global_Hardness_ev 4.403

PM7_Global_Softness_ev 0.2271178741766977

PM7_Chemical_Potential_ev -10.943

PM7_Electronigativity_ev 10.943

PM7_Back_Donation_Energy_ev -1.10075

PM7_Electrophilicity_ev 13.598597433568022

OPENEYE_Name [(2~{S})-3-amino-2-[[(2~{S})-5-[(~{E})-[amino(nitramido)methylene]amino]-2-azaniumyl-pentanoyl]amino]-3-oxo-propyl]ammonium

SMILES C(=O)(C(C[NH3+])NC(=O)C(CCCN=C(N)NN(=O)=O)[NH3+])N

Canonical_SMILES [NH3+]C[C@@H](C(=O)N)NC(=O)[C@H](CCC/N=C(/NN(=O)=O)N)[NH3+]

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)/p+2/fC9H22N8O4/h10-11,15-16H,12-13H2/q+2

InChI_3D 1S/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)/p+2/t5-,6-/m0/s1

AuxInfo 1/1/N:4,5,6,7,9,8,1,2,3,16,17,11,12,10,13,14,15,18,19,20,21/E:(20,21)/F:m/E:m/CRV:17.5/rA:43cCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s7;s2s5;w3s6;s1;s3;s2s8;s3;s14;s7;s9;d1;d2;d15;d15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;-2.2321,-.866,0;-6.0981,-3.8301,0;-4.0981,-2.0981,0;-3.5981,-1.2321,0;-4.5981,-2.9641,0;.366,-1.366,0;-.5,-.866,0;-3.0981,-.366,0;-5.0981,-3.8301,0;-.5,.866,0;-6.5981,-2.9641,0;-1.366,-.366,0;-6.5981,-4.6962,0;-6.0981,-5.5622,0;1.2321,-1.866,0;-2.5981,.5,0;1,0,0;-2.2321,-1.866,0;-6.5981,-6.4282,0;-5.0981,-5.5622,0;-3.6651,-2.3481,0;-4.5311,-1.8481,0;-4.0311,-.9821,0;-3.1651,-1.4821,0;-4.1651,-3.2141,0;-5.0311,-2.7141,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-3.5311,-.116,0;-.25,1.299,0;-1,.866,0;-6.3481,-2.5311,0;-7.0981,-2.9641,0;-1.366,.134,0;-7.0981,-4.6962,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-3.0311,.75,0;-2.3481,.933,0;-2.1651,.25,0;

Duplicates CHEMBL106815_p0_t1;CHEMBL106815_p7_t0;CHEMBL106815_p7_t1;CHEMBL1204426_m2_p0_t1;CHEMBL1204426_m2_p7_t0;CHEMBL1204426_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106815_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106815_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106815_p0_t1.sdf

Formula	C₉H₂₂N₈O₄
MW	306.32
InChIKey	VDNHQWIPHPLQBI-HJZVZRNKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.61
logP	-2.6093
PSA	223.7
MR	76.5154
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	259.52303
PM7_Total_Energy_ev	-4055.65263
PM7_Electronic_Energy_ev	-31684.71688
PM7_Dipole_Debye	10.40916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.346
PM7_LUMO_Energy_ev	-6.54
PM7_COSMO_Area_square_ang	287.54
PM7_COSMO_Volue_cubic_ang	354.14
PM7_Electron_Affinity_ev	6.54
PM7_Ionization_Energy_ev	15.346
PM7_Energy_Gap_ev	8.806
PM7_Global_Hardness_ev	4.403
PM7_Global_Softness_ev	0.2271178741766977
PM7_Chemical_Potential_ev	-10.943
PM7_Electronigativity_ev	10.943
PM7_Back_Donation_Energy_ev	-1.10075
PM7_Electrophilicity_ev	13.598597433568022
OPENEYE_Name	[(2~{S})-3-amino-2-[[(2~{S})-5-[(~{E})-[amino(nitramido)methylene]amino]-2-azaniumyl-pentanoyl]amino]-3-oxo-propyl]ammonium
SMILES	C(=O)(C(C[NH3+])NC(=O)C(CCCN=C(N)NN(=O)=O)[NH3+])N
Canonical_SMILES	[NH3+]C[C@@H](C(=O)N)NC(=O)[C@H](CCC/N=C(/NN(=O)=O)N)[NH3+]
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)/p+2/fC9H22N8O4/h10-11,15-16H,12-13H2/q+2
InChI_3D	1S/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)/p+2/t5-,6-/m0/s1
AuxInfo	1/1/N:4,5,6,7,9,8,1,2,3,16,17,11,12,10,13,14,15,18,19,20,21/E:(20,21)/F:m/E:m/CRV:17.5/rA:43cCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s7;s2s5;w3s6;s1;s3;s2s8;s3;s14;s7;s9;d1;d2;d15;d15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;-2.2321,-.866,0;-6.0981,-3.8301,0;-4.0981,-2.0981,0;-3.5981,-1.2321,0;-4.5981,-2.9641,0;.366,-1.366,0;-.5,-.866,0;-3.0981,-.366,0;-5.0981,-3.8301,0;-.5,.866,0;-6.5981,-2.9641,0;-1.366,-.366,0;-6.5981,-4.6962,0;-6.0981,-5.5622,0;1.2321,-1.866,0;-2.5981,.5,0;1,0,0;-2.2321,-1.866,0;-6.5981,-6.4282,0;-5.0981,-5.5622,0;-3.6651,-2.3481,0;-4.5311,-1.8481,0;-4.0311,-.9821,0;-3.1651,-1.4821,0;-4.1651,-3.2141,0;-5.0311,-2.7141,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-3.5311,-.116,0;-.25,1.299,0;-1,.866,0;-6.3481,-2.5311,0;-7.0981,-2.9641,0;-1.366,.134,0;-7.0981,-4.6962,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-3.0311,.75,0;-2.3481,.933,0;-2.1651,.25,0;
Duplicates	CHEMBL106815_p0_t1;CHEMBL106815_p7_t0;CHEMBL106815_p7_t1;CHEMBL1204426_m2_p0_t1;CHEMBL1204426_m2_p7_t0;CHEMBL1204426_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106815_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106815_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106815_p0_t1.sdf