CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101214_p0_t0 (1295)

Formula C₁₁H₂₄N₈O₄

MW 332.36

InChIKey REHMBEOZHMIGQG-HGZBASEINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 12

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.65

logP 0.4593

PSA 215.51

MR 82.1278

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.33383

PM7_Total_Energy_ev -4342.81932

PM7_Electronic_Energy_ev -32192.88573

PM7_Dipole_Debye 8.81054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 358.63

PM7_COSMO_Volue_cubic_ang 403.32

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 9.226

PM7_Global_Hardness_ev 4.613

PM7_Global_Softness_ev 0.21677866897897247

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -1.15325

PM7_Electrophilicity_ev 2.7151555386949924

OPENEYE_Name (2~{S})-2-amino-5-[(~{E})-[amino(nitramido)methylene]amino]-~{N}-(2-amino-2-oxo-ethyl)-~{N}-(3-aminopropyl)pentanamide

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

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

InChI 1/C11H24N8O4/c12-4-2-6-18(7-9(14)20)10(21)8(13)3-1-5-16-11(15)17-19(22)23/h8H,1-7,12-13H2,(H2,14,20)(H3,15,16,17)/f/h17H,14-15H2

InChI_3D 1S/C11H25N8O4/c12-4-2-6-18(7-9(14)20)10(21)8(13)3-1-5-16-11(15)17-19(22)23/h8H,1-7,12-13H2,(H2,14,20)(H,22,23)(H3,15,16,17)/t8-/m0/s1

AuxInfo 1/1/N:5,7,6,9,8,10,4,11,1,2,3,15,16,13,14,12,17,18,19,21,22,20,23/E:(22,23)/F:m/E:m/CRV:19.5/rA:47cCCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;;s5;s7;s7;s2s6;w3s8;s1;s3;s9;s11;s3;s2s4s10;s17;s19;d1;d2;d19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.5,-2.5981,0;5,-1.7321,0;-.5,-.866,0;2.5,-2.5981,0;1.5,-2.5981,0;-3,-1.7321,0;3.5,-2.5981,0;-4,-1.7321,0;-2,-1.7321,0;.5,-2.5981,0;4.5,-2.5981,0;-.5,.866,0;4.5,-.866,0;-5,-1.7321,0;.5,-3.5981,0;6,-1.7321,0;-1,-1.7321,0;6.5,-2.5981,0;7.5,-2.5981,0;1,0,0;-1,-3.4641,0;6,-3.4641,0;-.933,-.616,0;-.067,-1.116,0;2.5,-3.0981,0;2.5,-2.0981,0;1.5,-2.0981,0;1.5,-3.0981,0;-3,-2.2321,0;-3,-1.2321,0;3.5,-3.0981,0;3.5,-2.0981,0;-4,-1.2321,0;-4,-2.2321,0;-2,-2.2321,0;-2,-1.2321,0;.5,-2.0981,0;-.25,1.299,0;-1,.866,0;4.75,-.433,0;4,-.866,0;-5.25,-1.299,0;-5.25,-2.1651,0;.067,-3.8481,0;.933,-3.8481,0;6.25,-1.299,0;

Duplicates CHEMBL101214_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101214_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101214_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101214_p0_t0.sdf

Formula	C₁₁H₂₄N₈O₄
MW	332.36
InChIKey	REHMBEOZHMIGQG-HGZBASEINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	12
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.65
logP	0.4593
PSA	215.51
MR	82.1278
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.33383
PM7_Total_Energy_ev	-4342.81932
PM7_Electronic_Energy_ev	-32192.88573
PM7_Dipole_Debye	8.81054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	358.63
PM7_COSMO_Volue_cubic_ang	403.32
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	9.226
PM7_Global_Hardness_ev	4.613
PM7_Global_Softness_ev	0.21677866897897247
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-1.15325
PM7_Electrophilicity_ev	2.7151555386949924
OPENEYE_Name	(2~{S})-2-amino-5-[(~{E})-[amino(nitramido)methylene]amino]-~{N}-(2-amino-2-oxo-ethyl)-~{N}-(3-aminopropyl)pentanamide
SMILES	C(=O)(CN(C(=O)C(CCCN=C(N)N[N+](=O)[O-])N)CCCN)N
Canonical_SMILES	NCCCN(C(=O)[C@H](CCC/N=C(/N[N](=O)O)N)N)CC(=O)N
InChI	1/C11H24N8O4/c12-4-2-6-18(7-9(14)20)10(21)8(13)3-1-5-16-11(15)17-19(22)23/h8H,1-7,12-13H2,(H2,14,20)(H3,15,16,17)/f/h17H,14-15H2
InChI_3D	1S/C11H25N8O4/c12-4-2-6-18(7-9(14)20)10(21)8(13)3-1-5-16-11(15)17-19(22)23/h8H,1-7,12-13H2,(H2,14,20)(H,22,23)(H3,15,16,17)/t8-/m0/s1
AuxInfo	1/1/N:5,7,6,9,8,10,4,11,1,2,3,15,16,13,14,12,17,18,19,21,22,20,23/E:(22,23)/F:m/E:m/CRV:19.5/rA:47cCCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;;s5;s7;s7;s2s6;w3s8;s1;s3;s9;s11;s3;s2s4s10;s17;s19;d1;d2;d19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.5,-2.5981,0;5,-1.7321,0;-.5,-.866,0;2.5,-2.5981,0;1.5,-2.5981,0;-3,-1.7321,0;3.5,-2.5981,0;-4,-1.7321,0;-2,-1.7321,0;.5,-2.5981,0;4.5,-2.5981,0;-.5,.866,0;4.5,-.866,0;-5,-1.7321,0;.5,-3.5981,0;6,-1.7321,0;-1,-1.7321,0;6.5,-2.5981,0;7.5,-2.5981,0;1,0,0;-1,-3.4641,0;6,-3.4641,0;-.933,-.616,0;-.067,-1.116,0;2.5,-3.0981,0;2.5,-2.0981,0;1.5,-2.0981,0;1.5,-3.0981,0;-3,-2.2321,0;-3,-1.2321,0;3.5,-3.0981,0;3.5,-2.0981,0;-4,-1.2321,0;-4,-2.2321,0;-2,-2.2321,0;-2,-1.2321,0;.5,-2.0981,0;-.25,1.299,0;-1,.866,0;4.75,-.433,0;4,-.866,0;-5.25,-1.299,0;-5.25,-2.1651,0;.067,-3.8481,0;.933,-3.8481,0;6.25,-1.299,0;
Duplicates	CHEMBL101214_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101214_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101214_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101214_p0_t0.sdf