CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101042_p0_t0 (1103)

Formula C₁₂H₂₆N₈O₄

MW 346.39

InChIKey MOSLFQPVECZYJW-MREPJBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

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 -4.02

logP 0.8478

PSA 215.51

MR 86.9348

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.17418

PM7_Total_Energy_ev -4492.60885

PM7_Electronic_Energy_ev -34059.00665

PM7_Dipole_Debye 8.14899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 374.6

PM7_COSMO_Volue_cubic_ang 419.76

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 2.6750132981739823

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

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

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

InChI 1/C12H26N8O4/c1-19(9(10(15)21)5-2-6-13)11(22)8(14)4-3-7-17-12(16)18-20(23)24/h8-9H,2-7,13-14H2,1H3,(H2,15,21)(H3,16,17,18)/f/h18H,15-16H2

InChI_3D 1S/C12H27N8O4/c1-19(9(10(15)21)5-2-6-13)11(22)8(14)4-3-7-17-12(16)18-20(23)24/h8-9H,2-7,13-14H2,1H3,(H2,15,21)(H,23,24)(H3,16,17,18)/t8-,9-/m0/s1

AuxInfo 1/1/N:4,6,5,7,8,10,9,12,11,1,2,3,16,17,14,15,13,18,19,20,22,23,21,24/E:(23,24)/F:m/E:m/CRV:20.5/rA:50cCCCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s8;s2s7;w3s9;s1;s3;s10;s12;s3;s2s4s11;s18;s20;d1;d2;d20;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-2,-1.7321,0;-4,-6.9282,0;-.5,-2.5981,0;-3.5,-4.3301,0;1.2321,-1.866,0;-3,-3.4641,0;.366,-1.366,0;-4,-5.1962,0;2.0981,-2.366,0;-.5,-.866,0;-2.5,-2.5981,0;-4.5,-6.0622,0;-.5,.866,0;-3,-6.9282,0;2.9641,-2.866,0;-3.366,-2.0981,0;-4.5,-7.7942,0;-1,-1.7321,0;-5.5,-7.7942,0;-6,-8.6603,0;1,0,0;-2.5,-.866,0;-6,-6.9282,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-3.933,-4.0801,0;-3.067,-4.5801,0;.9821,-2.299,0;1.4821,-1.433,0;-2.567,-3.7141,0;-3.433,-3.2141,0;.616,-.933,0;.116,-1.799,0;-4.433,-4.9462,0;-3.567,-5.4462,0;2.3481,-1.933,0;1.8481,-2.799,0;-.933,-.616,0;-2.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-2.75,-6.4952,0;-2.75,-7.3612,0;3.3971,-2.616,0;2.9641,-3.366,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-4.25,-8.2272,0;

Duplicates CHEMBL101042_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101042_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101042_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101042_p0_t0.sdf

Formula	C₁₂H₂₆N₈O₄
MW	346.39
InChIKey	MOSLFQPVECZYJW-MREPJBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
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	-4.02
logP	0.8478
PSA	215.51
MR	86.9348
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.17418
PM7_Total_Energy_ev	-4492.60885
PM7_Electronic_Energy_ev	-34059.00665
PM7_Dipole_Debye	8.14899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	374.6
PM7_COSMO_Volue_cubic_ang	419.76
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	2.6750132981739823
OPENEYE_Name	(2~{S})-5-amino-2-[[(2~{S})-2-amino-5-[(~{E})-[amino(nitramido)methylene]amino]pentanoyl]-methyl-amino]pentanamide
SMILES	C(=O)(C(CCCN)N(C(=O)C(CCCN=C(N)N[N+](=O)[O-])N)C)N
Canonical_SMILES	NCCC[C@H](N(C(=O)[C@H](CCC/N=C(/N[N](=O)O)N)N)C)C(=O)N
InChI	1/C12H26N8O4/c1-19(9(10(15)21)5-2-6-13)11(22)8(14)4-3-7-17-12(16)18-20(23)24/h8-9H,2-7,13-14H2,1H3,(H2,15,21)(H3,16,17,18)/f/h18H,15-16H2
InChI_3D	1S/C12H27N8O4/c1-19(9(10(15)21)5-2-6-13)11(22)8(14)4-3-7-17-12(16)18-20(23)24/h8-9H,2-7,13-14H2,1H3,(H2,15,21)(H,23,24)(H3,16,17,18)/t8-,9-/m0/s1
AuxInfo	1/1/N:4,6,5,7,8,10,9,12,11,1,2,3,16,17,14,15,13,18,19,20,22,23,21,24/E:(23,24)/F:m/E:m/CRV:20.5/rA:50cCCCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s8;s2s7;w3s9;s1;s3;s10;s12;s3;s2s4s11;s18;s20;d1;d2;d20;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-2,-1.7321,0;-4,-6.9282,0;-.5,-2.5981,0;-3.5,-4.3301,0;1.2321,-1.866,0;-3,-3.4641,0;.366,-1.366,0;-4,-5.1962,0;2.0981,-2.366,0;-.5,-.866,0;-2.5,-2.5981,0;-4.5,-6.0622,0;-.5,.866,0;-3,-6.9282,0;2.9641,-2.866,0;-3.366,-2.0981,0;-4.5,-7.7942,0;-1,-1.7321,0;-5.5,-7.7942,0;-6,-8.6603,0;1,0,0;-2.5,-.866,0;-6,-6.9282,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-3.933,-4.0801,0;-3.067,-4.5801,0;.9821,-2.299,0;1.4821,-1.433,0;-2.567,-3.7141,0;-3.433,-3.2141,0;.616,-.933,0;.116,-1.799,0;-4.433,-4.9462,0;-3.567,-5.4462,0;2.3481,-1.933,0;1.8481,-2.799,0;-.933,-.616,0;-2.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-2.75,-6.4952,0;-2.75,-7.3612,0;3.3971,-2.616,0;2.9641,-3.366,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-4.25,-8.2272,0;
Duplicates	CHEMBL101042_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101042_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101042_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101042_p0_t0.sdf