CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101214_p0_t1 (1296)

Formula C₁₁H₂₆N₈O₄

MW 334.38

InChIKey REHMBEOZHMIGQG-GSMHEUIHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 12

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.04

logP -2.2663

PSA 214.91

MR 86.2237

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 259.24224

PM7_Total_Energy_ev -4355.45587

PM7_Electronic_Energy_ev -35091.11772

PM7_Dipole_Debye 13.72466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.353

PM7_LUMO_Energy_ev -5.905

PM7_COSMO_Area_square_ang 340.39

PM7_COSMO_Volue_cubic_ang 402.62

PM7_Electron_Affinity_ev 5.905

PM7_Ionization_Energy_ev 14.353

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -10.129

PM7_Electronigativity_ev 10.129

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 12.144488754734848

OPENEYE_Name [(1~{S})-4-[(~{E})-[amino(nitramido)methylene]amino]-1-[(2-amino-2-oxo-ethyl)-(3-azaniumylpropyl)carbamoyl]butyl]ammonium

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

Canonical_SMILES [NH3+]CCCN(C(=O)[C@H](CCC/N=C(/NN(=O)=O)N)[NH3+])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)/p+2/fC11H26N8O4/h12-13,17H,14-15H2/q+2

InChI_3D 1S/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)/p+2/t8-/m0/s1

AuxInfo 1/1/N:5,7,6,10,8,9,4,11,1,2,3,18,19,13,14,12,15,16,17,20,21,22,23/E:(22,23)/F:m/E:m/CRV:19.5/rA:49cCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;;s5;s7;s7;s2s6;w3s8;s1;s3;s3;s2s4s9;s15;s10;s11;d1;d2;d17;d17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;-.5,-2.5981,0;1.366,-7.0981,0;-.5,-.866,0;.5,-4.5981,0;.5,-3.5981,0;-3,-1.7321,0;.5,-5.5981,0;-2,-1.7321,0;-4,-1.7321,0;.5,-2.5981,0;.5,-6.5981,0;-.5,.866,0;2.232,-6.5981,0;1.366,-8.0981,0;-1,-1.7321,0;.5,-8.5981,0;-5,-1.7321,0;1.5,-2.5981,0;1,0,0;-1,-3.4641,0;.5,-9.5981,0;-.366,-8.0981,0;-.067,-1.116,0;-.933,-.616,0;0,-4.5981,0;1,-4.5981,0;1,-3.5981,0;0,-3.5981,0;-3,-1.2321,0;-3,-2.2321,0;0,-5.5981,0;1,-5.5981,0;-2,-2.2321,0;-2,-1.2321,0;-4,-1.2321,0;-4,-2.2321,0;.5,-2.0981,0;-.25,1.299,0;-1,.866,0;2.6651,-6.8481,0;2.232,-6.0981,0;1.799,-8.3481,0;-5,-1.2321,0;-5,-2.2321,0;-5.5,-1.7321,0;1.5,-2.0981,0;1.5,-3.0981,0;2,-2.5981,0;

Duplicates CHEMBL101214_p0_t1;CHEMBL101214_p7_t0;CHEMBL101214_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101214_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101214_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101214_p0_t1.sdf

Formula	C₁₁H₂₆N₈O₄
MW	334.38
InChIKey	REHMBEOZHMIGQG-GSMHEUIHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	12
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.04
logP	-2.2663
PSA	214.91
MR	86.2237
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	259.24224
PM7_Total_Energy_ev	-4355.45587
PM7_Electronic_Energy_ev	-35091.11772
PM7_Dipole_Debye	13.72466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.353
PM7_LUMO_Energy_ev	-5.905
PM7_COSMO_Area_square_ang	340.39
PM7_COSMO_Volue_cubic_ang	402.62
PM7_Electron_Affinity_ev	5.905
PM7_Ionization_Energy_ev	14.353
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-10.129
PM7_Electronigativity_ev	10.129
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	12.144488754734848
OPENEYE_Name	[(1~{S})-4-[(~{E})-[amino(nitramido)methylene]amino]-1-[(2-amino-2-oxo-ethyl)-(3-azaniumylpropyl)carbamoyl]butyl]ammonium
SMILES	C(=O)(CN(C(=O)C(CCCN=C(N)NN(=O)=O)[NH3+])CCC[NH3+])N
Canonical_SMILES	[NH3+]CCCN(C(=O)[C@H](CCC/N=C(/NN(=O)=O)N)[NH3+])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)/p+2/fC11H26N8O4/h12-13,17H,14-15H2/q+2
InChI_3D	1S/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)/p+2/t8-/m0/s1
AuxInfo	1/1/N:5,7,6,10,8,9,4,11,1,2,3,18,19,13,14,12,15,16,17,20,21,22,23/E:(22,23)/F:m/E:m/CRV:19.5/rA:49cCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;;s5;s7;s7;s2s6;w3s8;s1;s3;s3;s2s4s9;s15;s10;s11;d1;d2;d17;d17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;-.5,-2.5981,0;1.366,-7.0981,0;-.5,-.866,0;.5,-4.5981,0;.5,-3.5981,0;-3,-1.7321,0;.5,-5.5981,0;-2,-1.7321,0;-4,-1.7321,0;.5,-2.5981,0;.5,-6.5981,0;-.5,.866,0;2.232,-6.5981,0;1.366,-8.0981,0;-1,-1.7321,0;.5,-8.5981,0;-5,-1.7321,0;1.5,-2.5981,0;1,0,0;-1,-3.4641,0;.5,-9.5981,0;-.366,-8.0981,0;-.067,-1.116,0;-.933,-.616,0;0,-4.5981,0;1,-4.5981,0;1,-3.5981,0;0,-3.5981,0;-3,-1.2321,0;-3,-2.2321,0;0,-5.5981,0;1,-5.5981,0;-2,-2.2321,0;-2,-1.2321,0;-4,-1.2321,0;-4,-2.2321,0;.5,-2.0981,0;-.25,1.299,0;-1,.866,0;2.6651,-6.8481,0;2.232,-6.0981,0;1.799,-8.3481,0;-5,-1.2321,0;-5,-2.2321,0;-5.5,-1.7321,0;1.5,-2.0981,0;1.5,-3.0981,0;2,-2.5981,0;
Duplicates	CHEMBL101214_p0_t1;CHEMBL101214_p7_t0;CHEMBL101214_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101214_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101214_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101214_p0_t1.sdf