CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101766_p0_t0 (1901)

Formula C₁₁H₂₄N₈O₄

MW 332.36

InChIKey HCPHDLFJNOIJEE-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 11

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 -4.52

logP 0.4577

PSA 215.51

MR 82.1278

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.28517

PM7_Total_Energy_ev -4342.61029

PM7_Electronic_Energy_ev -32345.90925

PM7_Dipole_Debye 11.11243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 352.77

PM7_COSMO_Volue_cubic_ang 404.87

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 2.699303873199501

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

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

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

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)/f/h17H,14-15H2

InChI_3D 1S/C11H25N8O4/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)(H,22,23)(H3,15,16,17)/t7-,8-/m0/s1

AuxInfo 1/1/N:4,5,6,7,9,8,11,10,1,2,3,15,16,13,14,12,17,18,19,21,22,20,23/E:(22,23)/F:m/E:m/CRV:19.5/rA:47cCCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s1s7;s2s6;w3s8;s1;s3;s9;s11;s3;s2s4s10;s17;s19;d1;d2;d19;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-2,-1.7321,0;-4,-6.9282,0;-.5,-2.5981,0;-3.5,-4.3301,0;-3,-3.4641,0;.366,-1.366,0;-4,-5.1962,0;1.2321,-1.866,0;-.5,-.866,0;-2.5,-2.5981,0;-4.5,-6.0622,0;-.5,.866,0;-3,-6.9282,0;2.0981,-2.366,0;-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;-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;.9821,-2.299,0;1.4821,-1.433,0;-.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;2.0981,-2.866,0;2.5311,-2.116,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-4.25,-8.2272,0;

Duplicates CHEMBL101766_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101766_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101766_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101766_p0_t0.sdf

Formula	C₁₁H₂₄N₈O₄
MW	332.36
InChIKey	HCPHDLFJNOIJEE-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	11
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	-4.52
logP	0.4577
PSA	215.51
MR	82.1278
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.28517
PM7_Total_Energy_ev	-4342.61029
PM7_Electronic_Energy_ev	-32345.90925
PM7_Dipole_Debye	11.11243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	352.77
PM7_COSMO_Volue_cubic_ang	404.87
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	2.699303873199501
OPENEYE_Name	(2~{S})-2-amino-~{N}-[(1~{S})-3-amino-1-carbamoyl-propyl]-5-[(~{E})-[amino(nitramido)methylene]amino]-~{N}-methyl-pentanamide
SMILES	C(=O)(C(CCN)N(C(=O)C(CCCN=C(N)N[N+](=O)[O-])N)C)N
Canonical_SMILES	CN(C(=O)[C@H](CCC/N=C(/N[N](=O)O)N)N)[C@H](C(=O)N)CCN
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)/f/h17H,14-15H2
InChI_3D	1S/C11H25N8O4/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)(H,22,23)(H3,15,16,17)/t7-,8-/m0/s1
AuxInfo	1/1/N:4,5,6,7,9,8,11,10,1,2,3,15,16,13,14,12,17,18,19,21,22,20,23/E:(22,23)/F:m/E:m/CRV:19.5/rA:47cCCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s1s7;s2s6;w3s8;s1;s3;s9;s11;s3;s2s4s10;s17;s19;d1;d2;d19;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-2,-1.7321,0;-4,-6.9282,0;-.5,-2.5981,0;-3.5,-4.3301,0;-3,-3.4641,0;.366,-1.366,0;-4,-5.1962,0;1.2321,-1.866,0;-.5,-.866,0;-2.5,-2.5981,0;-4.5,-6.0622,0;-.5,.866,0;-3,-6.9282,0;2.0981,-2.366,0;-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;-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;.9821,-2.299,0;1.4821,-1.433,0;-.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;2.0981,-2.866,0;2.5311,-2.116,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-4.25,-8.2272,0;
Duplicates	CHEMBL101766_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101766_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101766_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101766_p0_t0.sdf