CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101766_p0_t1 (1902)

Formula C₁₁H₂₆N₈O₄

MW 334.38

InChIKey HCPHDLFJNOIJEE-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 11

Unbranched_Chain 4

Chiral_Centers 2

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 -2.91

logP -2.2679

PSA 214.91

MR 86.2237

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 264.98804

PM7_Total_Energy_ev -4355.10108

PM7_Electronic_Energy_ev -35638.3243

PM7_Dipole_Debye 15.53496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.564

PM7_LUMO_Energy_ev -5.949

PM7_COSMO_Area_square_ang 325.8

PM7_COSMO_Volue_cubic_ang 404.3

PM7_Electron_Affinity_ev 5.949

PM7_Ionization_Energy_ev 14.564

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -10.2565

PM7_Electronigativity_ev 10.2565

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 12.210771009866512

OPENEYE_Name [(3~{S})-4-amino-3-[[(2~{S})-5-[(~{E})-[amino(nitramido)methylene]amino]-2-azaniumyl-pentanoyl]-methyl-amino]-4-oxo-butyl]ammonium

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

Canonical_SMILES [NH3+]CC[C@H](N(C(=O)[C@H](CCC/N=C(/NN(=O)=O)N)[NH3+])C)C(=O)N

InChI 1/C11H24N8O4/c1-18(8(4-5-12)9(14)20)10(21)7(13)3-2-6-16-11(15)17-19(22)23/h7-8H,2-6,12-13H2,1H3,(H2,14,20)(H3,15,16,17)/p+2/fC11H26N8O4/h12-13,17H,14-15H2/q+2

InChI_3D 1S/C11H24N8O4/c1-18(8(4-5-12)9(14)20)10(21)7(13)3-2-6-16-11(15)17-19(22)23/h7-8H,2-6,12-13H2,1H3,(H2,14,20)(H3,15,16,17)/p+2/t7-,8-/m0/s1

AuxInfo 1/1/N:4,5,6,7,9,8,11,10,1,2,3,18,19,13,14,12,15,16,17,20,21,22,23/E:(22,23)/F:m/E:m/CRV:19.5/rA:49cCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s1s7;s2s6;w3s8;s1;s3;s3;s2s4s10;s15;s9;s11;d1;d2;d17;d17;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;-2,-1.7321,0;-6.8301,-1.0981,0;-.5,-2.5981,0;-4.2321,-1.5981,0;-3.366,-2.0981,0;-1.366,-.366,0;-5.0981,-1.0981,0;-2.2321,.134,0;-.5,-.866,0;-2.5,-2.5981,0;-5.9641,-.5981,0;-.5,.866,0;-6.8301,-2.0981,0;-7.6962,-.5981,0;-1,-1.7321,0;-7.6962,.4019,0;-3.0981,.634,0;-3,-3.4641,0;1,0,0;-2.5,-.866,0;-8.5622,.9019,0;-6.8301,.9019,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-3.616,-2.5311,0;-3.116,-1.6651,0;-1.116,.067,0;-1.616,-.799,0;-4.8481,-.6651,0;-5.3481,-1.5311,0;-2.4821,-.299,0;-1.9821,.567,0;-.067,-1.116,0;-2.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-6.3971,-2.3481,0;-7.2631,-2.3481,0;-8.1292,-.8481,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-3.433,-3.2141,0;

Duplicates CHEMBL101766_p0_t1;CHEMBL101766_p7_t0;CHEMBL101766_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101766_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101766_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101766_p0_t1.sdf

Formula	C₁₁H₂₆N₈O₄
MW	334.38
InChIKey	HCPHDLFJNOIJEE-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	11
Unbranched_Chain	4
Chiral_Centers	2
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	-2.91
logP	-2.2679
PSA	214.91
MR	86.2237
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	264.98804
PM7_Total_Energy_ev	-4355.10108
PM7_Electronic_Energy_ev	-35638.3243
PM7_Dipole_Debye	15.53496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.564
PM7_LUMO_Energy_ev	-5.949
PM7_COSMO_Area_square_ang	325.8
PM7_COSMO_Volue_cubic_ang	404.3
PM7_Electron_Affinity_ev	5.949
PM7_Ionization_Energy_ev	14.564
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-10.2565
PM7_Electronigativity_ev	10.2565
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	12.210771009866512
OPENEYE_Name	[(3~{S})-4-amino-3-[[(2~{S})-5-[(~{E})-[amino(nitramido)methylene]amino]-2-azaniumyl-pentanoyl]-methyl-amino]-4-oxo-butyl]ammonium
SMILES	C(=O)(C(CC[NH3+])N(C(=O)C(CCCN=C(N)NN(=O)=O)[NH3+])C)N
Canonical_SMILES	[NH3+]CC[C@H](N(C(=O)[C@H](CCC/N=C(/NN(=O)=O)N)[NH3+])C)C(=O)N
InChI	1/C11H24N8O4/c1-18(8(4-5-12)9(14)20)10(21)7(13)3-2-6-16-11(15)17-19(22)23/h7-8H,2-6,12-13H2,1H3,(H2,14,20)(H3,15,16,17)/p+2/fC11H26N8O4/h12-13,17H,14-15H2/q+2
InChI_3D	1S/C11H24N8O4/c1-18(8(4-5-12)9(14)20)10(21)7(13)3-2-6-16-11(15)17-19(22)23/h7-8H,2-6,12-13H2,1H3,(H2,14,20)(H3,15,16,17)/p+2/t7-,8-/m0/s1
AuxInfo	1/1/N:4,5,6,7,9,8,11,10,1,2,3,18,19,13,14,12,15,16,17,20,21,22,23/E:(22,23)/F:m/E:m/CRV:19.5/rA:49cCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s1s7;s2s6;w3s8;s1;s3;s3;s2s4s10;s15;s9;s11;d1;d2;d17;d17;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;-2,-1.7321,0;-6.8301,-1.0981,0;-.5,-2.5981,0;-4.2321,-1.5981,0;-3.366,-2.0981,0;-1.366,-.366,0;-5.0981,-1.0981,0;-2.2321,.134,0;-.5,-.866,0;-2.5,-2.5981,0;-5.9641,-.5981,0;-.5,.866,0;-6.8301,-2.0981,0;-7.6962,-.5981,0;-1,-1.7321,0;-7.6962,.4019,0;-3.0981,.634,0;-3,-3.4641,0;1,0,0;-2.5,-.866,0;-8.5622,.9019,0;-6.8301,.9019,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-3.616,-2.5311,0;-3.116,-1.6651,0;-1.116,.067,0;-1.616,-.799,0;-4.8481,-.6651,0;-5.3481,-1.5311,0;-2.4821,-.299,0;-1.9821,.567,0;-.067,-1.116,0;-2.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-6.3971,-2.3481,0;-7.2631,-2.3481,0;-8.1292,-.8481,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-3.433,-3.2141,0;
Duplicates	CHEMBL101766_p0_t1;CHEMBL101766_p7_t0;CHEMBL101766_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101766_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101766_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101766_p0_t1.sdf