CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101926_p0_t1 (2075)

Formula C₁₀H₁₉N₆O₂

MW 255.3

InChIKey PAJRCDIYXQCEDI-YDNZAWELNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.23

logP -0.4053

PSA 155.52

MR 68.2894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.43895

PM7_Total_Energy_ev -3185.56482

PM7_Electronic_Energy_ev -21815.81401

PM7_Dipole_Debye 11.42052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.069

PM7_LUMO_Energy_ev -2.85

PM7_COSMO_Area_square_ang 277.26

PM7_COSMO_Volue_cubic_ang 301.77

PM7_Electron_Affinity_ev 2.85

PM7_Ionization_Energy_ev 12.069

PM7_Energy_Gap_ev 9.219

PM7_Global_Hardness_ev 4.6095

PM7_Global_Softness_ev 0.21694326933506888

PM7_Chemical_Potential_ev -7.4595

PM7_Electronigativity_ev 7.4595

PM7_Back_Donation_Energy_ev -1.152375

PM7_Electrophilicity_ev 6.035810852587049

OPENEYE_Name (2~{R})-5-[[(~{Z})-amino(1~{H}-imidazol-2-ylmethyliminio)methyl]amino]-2-azaniumyl-pentanoate

SMILES c1c[nH]c(n1)C[NH+]=C(N)NCCCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H](CCCN/C(=[NH]Cc1ncc[nH]1)/N)[NH3+]

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)/p+1/fC10H19N6O2/h11,13,15-16H,12H2/q+1

InChI_3D 1S/C10H19N6O2/c11-7(9(17)18)2-1-3-15-10(12)16-6-8-13-4-5-14-8/h4-5,7,15-16H,1-3,6,11-12H2,(H,13,14)(H,17,18)/p+1/b16-10-/t7-/m1/s1

AuxInfo 1/1/N:7,8,9,1,2,6,10,3,4,5,16,13,11,12,14,15,17,18/E:(4,5)(13,14)(17,18)/F:7,8,9,2,1,6,10,3,4,5,16,13,12,11,14,15,17,18/E:(17,18)/rA:37cCCCCCCCCCCNNNNN+N+O-OHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s7;s7;s4s8;s1d3;s2s3;s5;s5s9;w5s6;s10;s4;d4;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s13;s14;s15;s16;s16;s16;/rC:;-.3065,.9519,0;1.3131,.9519,0;4.2357,6.9737,0;3.4252,2.5453,0;2.2646,1.2597,0;4.7951,4.8088,0;5.0043,5.7866,0;4.5859,3.8309,0;5.2135,6.7645,0;1.0014,0,0;.5007,1.5426,0;2.683,3.2154,0;4.3767,2.853,0;3.216,1.5674,0;5.4228,7.7424,0;3.9279,7.9252,0;3.5656,6.2315,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;4.3062,4.9134,0;5.2841,4.7042,0;5.4933,5.682,0;4.5154,5.8913,0;4.097,3.9355,0;5.0749,3.7263,0;5.7025,6.6599,0;.4999,2.0426,0;2.2073,3.0615,0;2.7876,3.7043,0;4.7478,2.518,0;3.5872,1.2324,0;5.9117,7.6378,0;4.9338,7.847,0;5.5274,8.2313,0;

Duplicates CHEMBL101926_p0_t1;CHEMBL101926_p7_t0;CHEMBL101926_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101926_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101926_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101926_p0_t1.sdf

Formula	C₁₀H₁₉N₆O₂
MW	255.3
InChIKey	PAJRCDIYXQCEDI-YDNZAWELNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.23
logP	-0.4053
PSA	155.52
MR	68.2894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.43895
PM7_Total_Energy_ev	-3185.56482
PM7_Electronic_Energy_ev	-21815.81401
PM7_Dipole_Debye	11.42052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.069
PM7_LUMO_Energy_ev	-2.85
PM7_COSMO_Area_square_ang	277.26
PM7_COSMO_Volue_cubic_ang	301.77
PM7_Electron_Affinity_ev	2.85
PM7_Ionization_Energy_ev	12.069
PM7_Energy_Gap_ev	9.219
PM7_Global_Hardness_ev	4.6095
PM7_Global_Softness_ev	0.21694326933506888
PM7_Chemical_Potential_ev	-7.4595
PM7_Electronigativity_ev	7.4595
PM7_Back_Donation_Energy_ev	-1.152375
PM7_Electrophilicity_ev	6.035810852587049
OPENEYE_Name	(2~{R})-5-[[(~{Z})-amino(1~{H}-imidazol-2-ylmethyliminio)methyl]amino]-2-azaniumyl-pentanoate
SMILES	c1c[nH]c(n1)C[NH+]=C(N)NCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H](CCCN/C(=[NH]Cc1ncc[nH]1)/N)[NH3+]
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)/p+1/fC10H19N6O2/h11,13,15-16H,12H2/q+1
InChI_3D	1S/C10H19N6O2/c11-7(9(17)18)2-1-3-15-10(12)16-6-8-13-4-5-14-8/h4-5,7,15-16H,1-3,6,11-12H2,(H,13,14)(H,17,18)/p+1/b16-10-/t7-/m1/s1
AuxInfo	1/1/N:7,8,9,1,2,6,10,3,4,5,16,13,11,12,14,15,17,18/E:(4,5)(13,14)(17,18)/F:7,8,9,2,1,6,10,3,4,5,16,13,12,11,14,15,17,18/E:(17,18)/rA:37cCCCCCCCCCCNNNNN+N+O-OHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s7;s7;s4s8;s1d3;s2s3;s5;s5s9;w5s6;s10;s4;d4;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s13;s14;s15;s16;s16;s16;/rC:;-.3065,.9519,0;1.3131,.9519,0;4.2357,6.9737,0;3.4252,2.5453,0;2.2646,1.2597,0;4.7951,4.8088,0;5.0043,5.7866,0;4.5859,3.8309,0;5.2135,6.7645,0;1.0014,0,0;.5007,1.5426,0;2.683,3.2154,0;4.3767,2.853,0;3.216,1.5674,0;5.4228,7.7424,0;3.9279,7.9252,0;3.5656,6.2315,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;4.3062,4.9134,0;5.2841,4.7042,0;5.4933,5.682,0;4.5154,5.8913,0;4.097,3.9355,0;5.0749,3.7263,0;5.7025,6.6599,0;.4999,2.0426,0;2.2073,3.0615,0;2.7876,3.7043,0;4.7478,2.518,0;3.5872,1.2324,0;5.9117,7.6378,0;4.9338,7.847,0;5.5274,8.2313,0;
Duplicates	CHEMBL101926_p0_t1;CHEMBL101926_p7_t0;CHEMBL101926_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101926_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101926_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101926_p0_t1.sdf