CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108370_p0_t0 (8942)

Formula C₁₀H₂₀N₈O₅

MW 332.32

InChIKey IEIOMLYCWDWBRV-VMKNQLFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -5.33

logP 0.033

PSA 241.37

MR 77.4265

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.5057

PM7_Total_Energy_ev -4462.2588

PM7_Electronic_Energy_ev -34439.45217

PM7_Dipole_Debye 8.61168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.697

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 309.63

PM7_COSMO_Volue_cubic_ang 378.46

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.697

PM7_Energy_Gap_ev 9.109

PM7_Global_Hardness_ev 4.5545

PM7_Global_Softness_ev 0.2195630694917115

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -1.138625

PM7_Electrophilicity_ev 2.9032063069491714

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-amino-5-[(~{E})-[amino(nitramido)methylene]amino]pentanoyl]amino]butanediamide

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

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

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)/f/h16-17H,12-14H2

InChI_3D 1S/C10H21N8O5/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)(H,22,23)(H3,14,15,17)/t5-,6-/m0/s1

AuxInfo 1/1/N:6,7,8,5,10,9,1,2,3,4,15,12,13,14,11,16,17,18,20,21,22,19,23/E:(22,23)/F:m/E:m/CRV:18.5/rA:43cCCCCCCCCCCNNNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5;s3s7;w4s8;s1;s2;s4;s10;s3s9;s4;s17;s18;d1;d2;d3;d18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.134,-2.2321,0;-2.7321,-1.7321,0;-7.9282,.2679,0;-.5,-.866,0;-5.3301,-.2321,0;-4.4641,-.7321,0;-6.1962,.2679,0;-1,-1.7321,0;-3.5981,-1.2321,0;-7.0622,.7679,0;-.5,.866,0;-.134,-3.2321,0;-7.9282,-.7321,0;-4.0981,-2.0981,0;-1.866,-1.2321,0;-8.7942,.7679,0;-8.7942,1.7679,0;-9.6603,2.2679,0;1,0,0;.7321,-1.7321,0;-2.7321,-2.7321,0;-7.9282,2.2679,0;-.067,-1.116,0;-.933,-.616,0;-5.0801,.201,0;-5.5801,-.6651,0;-4.2141,-.299,0;-4.7141,-1.1651,0;-5.9462,.701,0;-6.4462,-.1651,0;-1.25,-2.1651,0;-3.3481,-.799,0;-.25,1.299,0;-1,.866,0;-.567,-3.4821,0;.299,-3.4821,0;-7.4952,-.9821,0;-8.3612,-.9821,0;-3.8481,-2.5311,0;-4.5981,-2.0981,0;-1.866,-.7321,0;-9.2272,.5179,0;

Duplicates CHEMBL108370_p0_t0;CHEMBL1202118_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108370_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108370_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108370_p0_t0.sdf

Formula	C₁₀H₂₀N₈O₅
MW	332.32
InChIKey	IEIOMLYCWDWBRV-VMKNQLFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-5.33
logP	0.033
PSA	241.37
MR	77.4265
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.5057
PM7_Total_Energy_ev	-4462.2588
PM7_Electronic_Energy_ev	-34439.45217
PM7_Dipole_Debye	8.61168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.697
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	309.63
PM7_COSMO_Volue_cubic_ang	378.46
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.697
PM7_Energy_Gap_ev	9.109
PM7_Global_Hardness_ev	4.5545
PM7_Global_Softness_ev	0.2195630694917115
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-1.138625
PM7_Electrophilicity_ev	2.9032063069491714
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-5-[(~{E})-[amino(nitramido)methylene]amino]pentanoyl]amino]butanediamide
SMILES	C(=O)(CC(C(=O)N)NC(=O)C(CCCN=C(N)N[N+](=O)[O-])N)N
Canonical_SMILES	NC(=O)C[C@@H](C(=O)N)NC(=O)[C@H](CCC/N=C(/N[N](=O)O)N)N
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)/f/h16-17H,12-14H2
InChI_3D	1S/C10H21N8O5/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)(H,22,23)(H3,14,15,17)/t5-,6-/m0/s1
AuxInfo	1/1/N:6,7,8,5,10,9,1,2,3,4,15,12,13,14,11,16,17,18,20,21,22,19,23/E:(22,23)/F:m/E:m/CRV:18.5/rA:43cCCCCCCCCCCNNNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5;s3s7;w4s8;s1;s2;s4;s10;s3s9;s4;s17;s18;d1;d2;d3;d18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.134,-2.2321,0;-2.7321,-1.7321,0;-7.9282,.2679,0;-.5,-.866,0;-5.3301,-.2321,0;-4.4641,-.7321,0;-6.1962,.2679,0;-1,-1.7321,0;-3.5981,-1.2321,0;-7.0622,.7679,0;-.5,.866,0;-.134,-3.2321,0;-7.9282,-.7321,0;-4.0981,-2.0981,0;-1.866,-1.2321,0;-8.7942,.7679,0;-8.7942,1.7679,0;-9.6603,2.2679,0;1,0,0;.7321,-1.7321,0;-2.7321,-2.7321,0;-7.9282,2.2679,0;-.067,-1.116,0;-.933,-.616,0;-5.0801,.201,0;-5.5801,-.6651,0;-4.2141,-.299,0;-4.7141,-1.1651,0;-5.9462,.701,0;-6.4462,-.1651,0;-1.25,-2.1651,0;-3.3481,-.799,0;-.25,1.299,0;-1,.866,0;-.567,-3.4821,0;.299,-3.4821,0;-7.4952,-.9821,0;-8.3612,-.9821,0;-3.8481,-2.5311,0;-4.5981,-2.0981,0;-1.866,-.7321,0;-9.2272,.5179,0;
Duplicates	CHEMBL108370_p0_t0;CHEMBL1202118_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108370_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108370_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108370_p0_t0.sdf