CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108370_p0_t1 (8943)

Formula C₁₀H₂₁N₈O₅

MW 333.33

InChIKey IEIOMLYCWDWBRV-NCADTNGDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 13

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.72

logP -1.2755

PSA 239.15

MR 80.2647

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.74472

PM7_Total_Energy_ev -4469.42414

PM7_Electronic_Energy_ev -34791.61413

PM7_Dipole_Debye 10.22965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.159

PM7_LUMO_Energy_ev -3.223

PM7_COSMO_Area_square_ang 314.84

PM7_COSMO_Volue_cubic_ang 382.14

PM7_Electron_Affinity_ev 3.223

PM7_Ionization_Energy_ev 12.159

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev -7.691

PM7_Electronigativity_ev 7.691

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 6.619458482542525

OPENEYE_Name [(1~{S})-1-[[(1~{S})-3-amino-1-carbamoyl-3-oxo-propyl]carbamoyl]-4-[(~{E})-[amino(nitramido)methylene]amino]butyl]ammonium

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

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

InChI 1/C10H20N8O5/c11-5(2-1-3-15-10(14)17-18(22)23)9(21)16-6(8(13)20)4-7(12)19/h5-6H,1-4,11H2,(H2,12,19)(H2,13,20)(H,16,21)(H3,14,15,17)/p+1/fC10H21N8O5/h11,16-17H,12-14H2/q+1

InChI_3D 1S/C10H20N8O5/c11-5(2-1-3-15-10(14)17-18(22)23)9(21)16-6(8(13)20)4-7(12)19/h5-6H,1-4,11H2,(H2,12,19)(H2,13,20)(H,16,21)(H3,14,15,17)/p+1/t5-,6-/m0/s1

AuxInfo 1/1/N:6,7,8,5,10,9,1,2,3,4,18,12,13,14,11,15,16,17,19,20,21,22,23/E:(22,23)/F:m/E:m/CRV:18.5/rA:44cCCCCCCCCCCNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5;s3s7;w4s8;s1;s2;s4;s3s9;s4;s16;s10;d1;d2;d3;d17;d17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;/rC:;-1.866,-1.2321,0;-1,-3.4641,0;1.9641,-7.3301,0;-.5,-.866,0;.2321,-5.3301,0;-.634,-4.8301,0;1.0981,-5.8301,0;-1,-1.7321,0;-1.5,-4.3301,0;1.9641,-6.3301,0;-.5,.866,0;-1.866,-.2321,0;1.0981,-7.8301,0;-1.5,-2.5981,0;2.8301,-7.8301,0;3.6962,-7.3301,0;-2.366,-3.8301,0;1,0,0;-2.7321,-1.7321,0;0,-3.4641,0;4.5622,-7.8301,0;3.6962,-6.3301,0;-.067,-1.116,0;-.933,-.616,0;.4821,-4.8971,0;-.0179,-5.7631,0;-.884,-5.2631,0;-.384,-4.3971,0;1.3481,-5.3971,0;.8481,-6.2631,0;-.567,-1.9821,0;-1.75,-4.7631,0;-.25,1.299,0;-1,.866,0;-1.433,.0179,0;-2.299,.0179,0;.6651,-7.5801,0;1.0981,-8.3301,0;-2,-2.5981,0;2.8301,-8.3301,0;-2.116,-3.3971,0;-2.616,-4.2631,0;-2.799,-3.5801,0;

Duplicates CHEMBL108370_p0_t1;CHEMBL108370_p7_t0;CHEMBL108370_p7_t1;CHEMBL1202118_m2_p0_t1;CHEMBL1202118_m2_p7_t0;CHEMBL1202118_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108370_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108370_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108370_p0_t1.sdf

Formula	C₁₀H₂₁N₈O₅
MW	333.33
InChIKey	IEIOMLYCWDWBRV-NCADTNGDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	13
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.72
logP	-1.2755
PSA	239.15
MR	80.2647
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.74472
PM7_Total_Energy_ev	-4469.42414
PM7_Electronic_Energy_ev	-34791.61413
PM7_Dipole_Debye	10.22965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.159
PM7_LUMO_Energy_ev	-3.223
PM7_COSMO_Area_square_ang	314.84
PM7_COSMO_Volue_cubic_ang	382.14
PM7_Electron_Affinity_ev	3.223
PM7_Ionization_Energy_ev	12.159
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	-7.691
PM7_Electronigativity_ev	7.691
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	6.619458482542525
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-3-amino-1-carbamoyl-3-oxo-propyl]carbamoyl]-4-[(~{E})-[amino(nitramido)methylene]amino]butyl]ammonium
SMILES	C(=O)(CC(C(=O)N)NC(=O)C(CCCN=C(N)NN(=O)=O)[NH3+])N
Canonical_SMILES	NC(=O)C[C@@H](C(=O)N)NC(=O)[C@H](CCC/N=C(/NN(=O)=O)N)[NH3+]
InChI	1/C10H20N8O5/c11-5(2-1-3-15-10(14)17-18(22)23)9(21)16-6(8(13)20)4-7(12)19/h5-6H,1-4,11H2,(H2,12,19)(H2,13,20)(H,16,21)(H3,14,15,17)/p+1/fC10H21N8O5/h11,16-17H,12-14H2/q+1
InChI_3D	1S/C10H20N8O5/c11-5(2-1-3-15-10(14)17-18(22)23)9(21)16-6(8(13)20)4-7(12)19/h5-6H,1-4,11H2,(H2,12,19)(H2,13,20)(H,16,21)(H3,14,15,17)/p+1/t5-,6-/m0/s1
AuxInfo	1/1/N:6,7,8,5,10,9,1,2,3,4,18,12,13,14,11,15,16,17,19,20,21,22,23/E:(22,23)/F:m/E:m/CRV:18.5/rA:44cCCCCCCCCCCNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5;s3s7;w4s8;s1;s2;s4;s3s9;s4;s16;s10;d1;d2;d3;d17;d17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;/rC:;-1.866,-1.2321,0;-1,-3.4641,0;1.9641,-7.3301,0;-.5,-.866,0;.2321,-5.3301,0;-.634,-4.8301,0;1.0981,-5.8301,0;-1,-1.7321,0;-1.5,-4.3301,0;1.9641,-6.3301,0;-.5,.866,0;-1.866,-.2321,0;1.0981,-7.8301,0;-1.5,-2.5981,0;2.8301,-7.8301,0;3.6962,-7.3301,0;-2.366,-3.8301,0;1,0,0;-2.7321,-1.7321,0;0,-3.4641,0;4.5622,-7.8301,0;3.6962,-6.3301,0;-.067,-1.116,0;-.933,-.616,0;.4821,-4.8971,0;-.0179,-5.7631,0;-.884,-5.2631,0;-.384,-4.3971,0;1.3481,-5.3971,0;.8481,-6.2631,0;-.567,-1.9821,0;-1.75,-4.7631,0;-.25,1.299,0;-1,.866,0;-1.433,.0179,0;-2.299,.0179,0;.6651,-7.5801,0;1.0981,-8.3301,0;-2,-2.5981,0;2.8301,-8.3301,0;-2.116,-3.3971,0;-2.616,-4.2631,0;-2.799,-3.5801,0;
Duplicates	CHEMBL108370_p0_t1;CHEMBL108370_p7_t0;CHEMBL108370_p7_t1;CHEMBL1202118_m2_p0_t1;CHEMBL1202118_m2_p7_t0;CHEMBL1202118_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108370_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108370_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108370_p0_t1.sdf