CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103896_p0 (4014)

Formula C₁₁H₂₀N₆O₂

MW 268.32

InChIKey IPCKWNHNGMKMKR-SWCLHJQCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 10

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 -4.52

logP 0.8401

PSA 142.41

MR 70.876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.99909

PM7_Total_Energy_ev -3328.53552

PM7_Electronic_Energy_ev -22588.06625

PM7_Dipole_Debye 4.80444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev 0.473

PM7_COSMO_Area_square_ang 306.59

PM7_COSMO_Volue_cubic_ang 333.61

PM7_Electron_Affinity_ev -0.473

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -3.9565

PM7_Electronigativity_ev 3.9565

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 1.7670044305226325

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

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

Canonical_SMILES OC(=O)[C@@H](CCC/N=C(/NCCc1ncc[nH]1)N)N

InChI 1/C11H20N6O2/c12-8(10(18)19)2-1-4-16-11(13)17-5-3-9-14-6-7-15-9/h6-8H,1-5,12H2,(H,14,15)(H,18,19)(H3,13,16,17)/f/h14,17-18H,13H2

InChI_3D 1S/C11H20N6O2/c12-8(10(18)19)2-1-4-16-11(13)17-5-3-9-14-6-7-15-9/h6-8H,1-5,12H2,(H,14,15)(H,18,19)(H3,13,16,17)/t8-/m1/s1

AuxInfo 1/1/N:7,8,6,9,10,1,2,11,3,4,5,16,15,12,14,13,17,18,19/E:(6,7)(14,15)(18,19)/F:7,8,6,9,10,2,1,11,3,4,5,16,15,14,12,13,17,19,18/rA:39cCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s7;s7;s6;s4s8;s1d3;w5s9;s2s3;s5;s11;s5s10;d4;s4;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s15;s16;s16;s17;s19;/rC:;-.3065,.9519,0;1.3131,.9519,0;8.4118,-3.1234,0;4.9098,1.205,0;2.2646,1.2597,0;6.1851,-1.1131,0;6.9273,-1.7832,0;5.4428,-.4429,0;3.216,1.5674,0;7.6696,-2.4533,0;1.0014,0,0;4.7005,.2272,0;.5007,1.5426,0;5.8612,1.5128,0;6.9995,-3.1955,0;4.1675,1.8752,0;8.2026,-4.1013,0;9.3633,-2.8157,0;-.2944,-.4041,0;-.7821,1.1062,0;2.4184,.7839,0;2.1107,1.7354,0;5.85,-1.4842,0;6.5201,-.7419,0;7.2624,-1.412,0;6.5923,-2.1543,0;5.1077,-.8141,0;5.7779,-.0718,0;3.3699,1.0917,0;3.0622,2.0431,0;8.0046,-2.0822,0;.4999,2.0426,0;6.2323,1.1777,0;5.9658,2.0017,0;7.1533,-3.6713,0;6.5105,-3.0909,0;4.2721,2.3641,0;9.7344,-3.1507,0;

Duplicates CHEMBL103896_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103896_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103896_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103896_p0.sdf

Formula	C₁₁H₂₀N₆O₂
MW	268.32
InChIKey	IPCKWNHNGMKMKR-SWCLHJQCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	10
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	-4.52
logP	0.8401
PSA	142.41
MR	70.876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.99909
PM7_Total_Energy_ev	-3328.53552
PM7_Electronic_Energy_ev	-22588.06625
PM7_Dipole_Debye	4.80444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	0.473
PM7_COSMO_Area_square_ang	306.59
PM7_COSMO_Volue_cubic_ang	333.61
PM7_Electron_Affinity_ev	-0.473
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-3.9565
PM7_Electronigativity_ev	3.9565
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	1.7670044305226325
OPENEYE_Name	(2~{R})-2-amino-5-[(~{E})-[amino-[2-(1~{H}-imidazol-2-yl)ethylamino]methylene]amino]pentanoic acid
SMILES	c1c[nH]c(n1)CCNC(=NCCCC(C(=O)O)N)N
Canonical_SMILES	OC(=O)[C@@H](CCC/N=C(/NCCc1ncc[nH]1)N)N
InChI	1/C11H20N6O2/c12-8(10(18)19)2-1-4-16-11(13)17-5-3-9-14-6-7-15-9/h6-8H,1-5,12H2,(H,14,15)(H,18,19)(H3,13,16,17)/f/h14,17-18H,13H2
InChI_3D	1S/C11H20N6O2/c12-8(10(18)19)2-1-4-16-11(13)17-5-3-9-14-6-7-15-9/h6-8H,1-5,12H2,(H,14,15)(H,18,19)(H3,13,16,17)/t8-/m1/s1
AuxInfo	1/1/N:7,8,6,9,10,1,2,11,3,4,5,16,15,12,14,13,17,18,19/E:(6,7)(14,15)(18,19)/F:7,8,6,9,10,2,1,11,3,4,5,16,15,14,12,13,17,19,18/rA:39cCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s7;s7;s6;s4s8;s1d3;w5s9;s2s3;s5;s11;s5s10;d4;s4;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s15;s16;s16;s17;s19;/rC:;-.3065,.9519,0;1.3131,.9519,0;8.4118,-3.1234,0;4.9098,1.205,0;2.2646,1.2597,0;6.1851,-1.1131,0;6.9273,-1.7832,0;5.4428,-.4429,0;3.216,1.5674,0;7.6696,-2.4533,0;1.0014,0,0;4.7005,.2272,0;.5007,1.5426,0;5.8612,1.5128,0;6.9995,-3.1955,0;4.1675,1.8752,0;8.2026,-4.1013,0;9.3633,-2.8157,0;-.2944,-.4041,0;-.7821,1.1062,0;2.4184,.7839,0;2.1107,1.7354,0;5.85,-1.4842,0;6.5201,-.7419,0;7.2624,-1.412,0;6.5923,-2.1543,0;5.1077,-.8141,0;5.7779,-.0718,0;3.3699,1.0917,0;3.0622,2.0431,0;8.0046,-2.0822,0;.4999,2.0426,0;6.2323,1.1777,0;5.9658,2.0017,0;7.1533,-3.6713,0;6.5105,-3.0909,0;4.2721,2.3641,0;9.7344,-3.1507,0;
Duplicates	CHEMBL103896_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103896_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103896_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103896_p0.sdf