CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101926_p0_t0 (2074)

Formula C₁₀H₁₈N₆O₂

MW 254.29

InChIKey PAJRCDIYXQCEDI-IWJPZDIYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.94

logP 0.7976

PSA 142.41

MR 66.069

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.80728

PM7_Total_Energy_ev -3178.71521

PM7_Electronic_Energy_ev -21633.99614

PM7_Dipole_Debye 4.32899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev 0.408

PM7_COSMO_Area_square_ang 274.37

PM7_COSMO_Volue_cubic_ang 310.88

PM7_Electron_Affinity_ev -0.408

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 9.556

PM7_Global_Hardness_ev 4.778

PM7_Global_Softness_ev 0.2092925910422771

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -1.1945

PM7_Electrophilicity_ev 1.9984198409376308

OPENEYE_Name (2~{R})-2-amino-5-[(~{E})-[amino-(1~{H}-imidazol-2-ylmethylamino)methylene]amino]pentanoic acid

SMILES c1c[nH]c(n1)CNC(=NCCCC(C(=O)O)N)N

Canonical_SMILES OC(=O)[C@@H](CCC/N=C(/NCc1ncc[nH]1)N)N

InChI 1/C10H18N6O2/c11-7(9(17)18)2-1-3-15-10(12)16-6-8-13-4-5-14-8/h4-5,7H,1-3,6,11H2,(H,13,14)(H,17,18)(H3,12,15,16)/f/h13,16-17H,12H2

InChI_3D 1S/C10H18N6O2/c11-7(9(17)18)2-1-3-15-10(12)16-6-8-13-4-5-14-8/h4-5,7H,1-3,6,11H2,(H,13,14)(H,17,18)(H3,12,15,16)/t7-/m1/s1

AuxInfo 1/1/N:7,8,9,1,2,6,10,3,4,5,15,14,11,13,12,16,17,18/E:(4,5)(13,14)(17,18)/F:7,8,9,2,1,6,10,3,4,5,15,14,13,11,12,16,18,17/rA:36cCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s7;s7;s4s8;s1d3;w5s9;s2s3;s5;s10;s5s6;d4;s4;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s14;s15;s15;s16;s18;/rC:;-.3065,.9519,0;1.3131,.9519,0;7.3882,-2.0188,0;3.9583,.8973,0;2.2646,1.2597,0;5.2336,-1.4208,0;5.9758,-2.0909,0;4.4913,-.7507,0;6.7181,-2.761,0;1.0014,0,0;3.7491,-.0806,0;.5007,1.5426,0;4.9098,1.205,0;7.4604,-3.4312,0;3.216,1.5674,0;8.3661,-2.228,0;7.0805,-1.0673,0;-.2944,-.4041,0;-.7821,1.1062,0;2.4184,.7839,0;2.1107,1.7354,0;4.8985,-1.7919,0;5.5686,-1.0497,0;6.3109,-1.7198,0;5.6408,-2.4621,0;4.1563,-1.1218,0;4.8264,-.3796,0;6.383,-3.1322,0;.4999,2.0426,0;5.2809,.87,0;5.0144,1.694,0;7.9361,-3.2773,0;7.3558,-3.9201,0;3.3206,2.0563,0;7.4155,-.6962,0;

Duplicates CHEMBL101926_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101926_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101926_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101926_p0_t0.sdf

Formula	C₁₀H₁₈N₆O₂
MW	254.29
InChIKey	PAJRCDIYXQCEDI-IWJPZDIYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.94
logP	0.7976
PSA	142.41
MR	66.069
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.80728
PM7_Total_Energy_ev	-3178.71521
PM7_Electronic_Energy_ev	-21633.99614
PM7_Dipole_Debye	4.32899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	0.408
PM7_COSMO_Area_square_ang	274.37
PM7_COSMO_Volue_cubic_ang	310.88
PM7_Electron_Affinity_ev	-0.408
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	9.556
PM7_Global_Hardness_ev	4.778
PM7_Global_Softness_ev	0.2092925910422771
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-1.1945
PM7_Electrophilicity_ev	1.9984198409376308
OPENEYE_Name	(2~{R})-2-amino-5-[(~{E})-[amino-(1~{H}-imidazol-2-ylmethylamino)methylene]amino]pentanoic acid
SMILES	c1c[nH]c(n1)CNC(=NCCCC(C(=O)O)N)N
Canonical_SMILES	OC(=O)[C@@H](CCC/N=C(/NCc1ncc[nH]1)N)N
InChI	1/C10H18N6O2/c11-7(9(17)18)2-1-3-15-10(12)16-6-8-13-4-5-14-8/h4-5,7H,1-3,6,11H2,(H,13,14)(H,17,18)(H3,12,15,16)/f/h13,16-17H,12H2
InChI_3D	1S/C10H18N6O2/c11-7(9(17)18)2-1-3-15-10(12)16-6-8-13-4-5-14-8/h4-5,7H,1-3,6,11H2,(H,13,14)(H,17,18)(H3,12,15,16)/t7-/m1/s1
AuxInfo	1/1/N:7,8,9,1,2,6,10,3,4,5,15,14,11,13,12,16,17,18/E:(4,5)(13,14)(17,18)/F:7,8,9,2,1,6,10,3,4,5,15,14,13,11,12,16,18,17/rA:36cCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s7;s7;s4s8;s1d3;w5s9;s2s3;s5;s10;s5s6;d4;s4;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s14;s15;s15;s16;s18;/rC:;-.3065,.9519,0;1.3131,.9519,0;7.3882,-2.0188,0;3.9583,.8973,0;2.2646,1.2597,0;5.2336,-1.4208,0;5.9758,-2.0909,0;4.4913,-.7507,0;6.7181,-2.761,0;1.0014,0,0;3.7491,-.0806,0;.5007,1.5426,0;4.9098,1.205,0;7.4604,-3.4312,0;3.216,1.5674,0;8.3661,-2.228,0;7.0805,-1.0673,0;-.2944,-.4041,0;-.7821,1.1062,0;2.4184,.7839,0;2.1107,1.7354,0;4.8985,-1.7919,0;5.5686,-1.0497,0;6.3109,-1.7198,0;5.6408,-2.4621,0;4.1563,-1.1218,0;4.8264,-.3796,0;6.383,-3.1322,0;.4999,2.0426,0;5.2809,.87,0;5.0144,1.694,0;7.9361,-3.2773,0;7.3558,-3.9201,0;3.3206,2.0563,0;7.4155,-.6962,0;
Duplicates	CHEMBL101926_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101926_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101926_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101926_p0_t0.sdf