CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100524_p0_t0 (540)

Formula C₁₂H₂₄N₈O₅

MW 360.37

InChIKey RBDZHBNCYGVQCO-CZHKPROBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 13

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.6

logP 0.3744

PSA 227.38

MR 87.1348

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.68734

PM7_Total_Energy_ev -4761.71812

PM7_Electronic_Energy_ev -37521.34744

PM7_Dipole_Debye 5.98274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 367.32

PM7_COSMO_Volue_cubic_ang 432.25

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 2.8860876543209875

OPENEYE_Name (2~{S})-2-acetamido-~{N}-[(1~{S})-3-amino-1-carbamoyl-propyl]-5-[(~{E})-[amino(nitramido)methylene]amino]pentanamide

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

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

InChI 1/C12H24N8O5/c1-7(21)17-9(3-2-6-16-12(15)19-20(24)25)11(23)18-8(4-5-13)10(14)22/h8-9H,2-6,13H2,1H3,(H2,14,22)(H,17,21)(H,18,23)(H3,15,16,19)/f/h17-19H,14-15H2

InChI_3D 1S/C12H25N8O5/c1-7(21)17-9(3-2-6-16-12(15)19-20(24)25)11(23)18-8(4-5-13)10(14)22/h8-9H,2-6,13H2,1H3,(H2,14,22)(H,17,21)(H,18,23)(H,24,25)(H3,15,16,19)/t8-,9-/m0/s1

AuxInfo 1/1/N:5,6,7,8,10,9,1,11,12,2,3,4,16,14,15,13,17,18,19,20,22,23,24,21,25/E:(24,25)/F:m/E:m/CRV:20.5/rA:49cCCCCCCCCCCCCNNNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;;s6;s8;s2s8;s3s7;w4s9;s2;s4;s10;s1s12;s3s11;s4;s19;s20;d1;d2;d3;d20;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:;2.866,2.9641,0;.5,2.5981,0;-4.3301,3.2321,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;2.5,4.3301,0;-2.5981,3.2321,0;3,5.1962,0;2,3.4641,0;0,1.7321,0;-3.4641,3.7321,0;2.866,1.9641,0;-4.3301,2.2321,0;3.5,6.0622,0;-.5,.866,0;1.5,2.5981,0;-5.1962,3.7321,0;-5.1962,4.7321,0;-6.0622,5.2321,0;1,0,0;3.7321,3.4641,0;0,3.4641,0;-4.3301,5.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.9821,2.299,0;-1.4821,3.1651,0;-1.116,1.799,0;-.616,2.6651,0;2.067,4.5801,0;2.933,4.0801,0;-2.3481,3.6651,0;-2.8481,2.799,0;2.567,5.4462,0;3.433,4.9462,0;1.567,3.7141,0;.433,1.4821,0;2.433,1.7141,0;3.299,1.7141,0;-3.8971,1.9821,0;-4.7631,1.9821,0;3.25,6.4952,0;4,6.0622,0;-1,.866,0;1.75,2.1651,0;-5.6292,3.4821,0;

Duplicates CHEMBL100524_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100524_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100524_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100524_p0_t0.sdf

Formula	C₁₂H₂₄N₈O₅
MW	360.37
InChIKey	RBDZHBNCYGVQCO-CZHKPROBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	13
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.6
logP	0.3744
PSA	227.38
MR	87.1348
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.68734
PM7_Total_Energy_ev	-4761.71812
PM7_Electronic_Energy_ev	-37521.34744
PM7_Dipole_Debye	5.98274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	367.32
PM7_COSMO_Volue_cubic_ang	432.25
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	2.8860876543209875
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(1~{S})-3-amino-1-carbamoyl-propyl]-5-[(~{E})-[amino(nitramido)methylene]amino]pentanamide
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)N)CCN)CCCN=C(N)N[N+](=O)[O-]
Canonical_SMILES	CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCN)CCC/N=C(/N[N](=O)O)N
InChI	1/C12H24N8O5/c1-7(21)17-9(3-2-6-16-12(15)19-20(24)25)11(23)18-8(4-5-13)10(14)22/h8-9H,2-6,13H2,1H3,(H2,14,22)(H,17,21)(H,18,23)(H3,15,16,19)/f/h17-19H,14-15H2
InChI_3D	1S/C12H25N8O5/c1-7(21)17-9(3-2-6-16-12(15)19-20(24)25)11(23)18-8(4-5-13)10(14)22/h8-9H,2-6,13H2,1H3,(H2,14,22)(H,17,21)(H,18,23)(H,24,25)(H3,15,16,19)/t8-,9-/m0/s1
AuxInfo	1/1/N:5,6,7,8,10,9,1,11,12,2,3,4,16,14,15,13,17,18,19,20,22,23,24,21,25/E:(24,25)/F:m/E:m/CRV:20.5/rA:49cCCCCCCCCCCCCNNNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;;s6;s8;s2s8;s3s7;w4s9;s2;s4;s10;s1s12;s3s11;s4;s19;s20;d1;d2;d3;d20;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:;2.866,2.9641,0;.5,2.5981,0;-4.3301,3.2321,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;2.5,4.3301,0;-2.5981,3.2321,0;3,5.1962,0;2,3.4641,0;0,1.7321,0;-3.4641,3.7321,0;2.866,1.9641,0;-4.3301,2.2321,0;3.5,6.0622,0;-.5,.866,0;1.5,2.5981,0;-5.1962,3.7321,0;-5.1962,4.7321,0;-6.0622,5.2321,0;1,0,0;3.7321,3.4641,0;0,3.4641,0;-4.3301,5.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.9821,2.299,0;-1.4821,3.1651,0;-1.116,1.799,0;-.616,2.6651,0;2.067,4.5801,0;2.933,4.0801,0;-2.3481,3.6651,0;-2.8481,2.799,0;2.567,5.4462,0;3.433,4.9462,0;1.567,3.7141,0;.433,1.4821,0;2.433,1.7141,0;3.299,1.7141,0;-3.8971,1.9821,0;-4.7631,1.9821,0;3.25,6.4952,0;4,6.0622,0;-1,.866,0;1.75,2.1651,0;-5.6292,3.4821,0;
Duplicates	CHEMBL100524_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100524_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100524_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100524_p0_t0.sdf