CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103896_p7 (4015)

Formula C₁₁H₂₂N₆O₂

MW 270.33

InChIKey IPCKWNHNGMKMKR-QUJGNTSGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.82

logP -0.1486

PSA 158.42

MR 74.0591

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 277.0643

PM7_Total_Energy_ev -3341.159

PM7_Electronic_Energy_ev -24562.57539

PM7_Dipole_Debye 3.52549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.96

PM7_LUMO_Energy_ev -6.415

PM7_COSMO_Area_square_ang 289.57

PM7_COSMO_Volue_cubic_ang 326.47

PM7_Electron_Affinity_ev 6.415

PM7_Ionization_Energy_ev 15.96

PM7_Energy_Gap_ev 9.545

PM7_Global_Hardness_ev 4.7725

PM7_Global_Softness_ev 0.20953378732320588

PM7_Chemical_Potential_ev -11.1875

PM7_Electronigativity_ev 11.1875

PM7_Back_Donation_Energy_ev -1.193125

PM7_Electrophilicity_ev 13.112640780513358

OPENEYE_Name (2~{R})-5-[amino-[2-(1~{H}-imidazol-3-ium-2-yl)ethylamino]methylene]ammonio-2-azaniumyl-pentanoate

SMILES c1c[nH]c([nH+]1)CCNC(=[NH+]CCCC(C(=O)[O-])[NH3+])N

Canonical_SMILES OC(=O)[C@@H](CCC/[NH]=C(/NCCc1[nH]cc[nH]1)N)[NH3+]

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)/p+2/fC11H22N6O2/h12,14-17H,13H2/q+2

InChI_3D 1S/C11H22N6O2/c12-8(10(18)19)2-1-4-16-11(13)17-5-3-9-14-6-7-15-9/h6-8,14-17H,1-5,12-13H2,(H,18,19)/p+1/b16-11+/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:m/E:m/rA:41cCCCCCCCCCCCN+N+NNN+NOO-HHHHHHHHHHHHHHHHHHHHHH/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;s12;s13;s16;/rC:;-.3065,.9519,0;1.3131,.9519,0;6.9995,-3.1955,0;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;8.4118,-3.1234,0;4.1675,1.8752,0;6.0216,-2.9863,0;7.3072,-4.147,0;-.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;8.7469,-2.7523,0;8.0768,-3.4945,0;4.2721,2.3641,0;1.2948,-.4048,0;4.2248,.0733,0;8.783,-3.4585,0;

Duplicates CHEMBL103896_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103896_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103896_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103896_p7.sdf

Formula	C₁₁H₂₂N₆O₂
MW	270.33
InChIKey	IPCKWNHNGMKMKR-QUJGNTSGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.82
logP	-0.1486
PSA	158.42
MR	74.0591
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	277.0643
PM7_Total_Energy_ev	-3341.159
PM7_Electronic_Energy_ev	-24562.57539
PM7_Dipole_Debye	3.52549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.96
PM7_LUMO_Energy_ev	-6.415
PM7_COSMO_Area_square_ang	289.57
PM7_COSMO_Volue_cubic_ang	326.47
PM7_Electron_Affinity_ev	6.415
PM7_Ionization_Energy_ev	15.96
PM7_Energy_Gap_ev	9.545
PM7_Global_Hardness_ev	4.7725
PM7_Global_Softness_ev	0.20953378732320588
PM7_Chemical_Potential_ev	-11.1875
PM7_Electronigativity_ev	11.1875
PM7_Back_Donation_Energy_ev	-1.193125
PM7_Electrophilicity_ev	13.112640780513358
OPENEYE_Name	(2~{R})-5-[amino-[2-(1~{H}-imidazol-3-ium-2-yl)ethylamino]methylene]ammonio-2-azaniumyl-pentanoate
SMILES	c1c[nH]c([nH+]1)CCNC(=[NH+]CCCC(C(=O)[O-])[NH3+])N
Canonical_SMILES	OC(=O)[C@@H](CCC/[NH]=C(/NCCc1[nH]cc[nH]1)N)[NH3+]
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)/p+2/fC11H22N6O2/h12,14-17H,13H2/q+2
InChI_3D	1S/C11H22N6O2/c12-8(10(18)19)2-1-4-16-11(13)17-5-3-9-14-6-7-15-9/h6-8,14-17H,1-5,12-13H2,(H,18,19)/p+1/b16-11+/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:m/E:m/rA:41cCCCCCCCCCCCN+N+NNN+NOO-HHHHHHHHHHHHHHHHHHHHHH/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;s12;s13;s16;/rC:;-.3065,.9519,0;1.3131,.9519,0;6.9995,-3.1955,0;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;8.4118,-3.1234,0;4.1675,1.8752,0;6.0216,-2.9863,0;7.3072,-4.147,0;-.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;8.7469,-2.7523,0;8.0768,-3.4945,0;4.2721,2.3641,0;1.2948,-.4048,0;4.2248,.0733,0;8.783,-3.4585,0;
Duplicates	CHEMBL103896_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103896_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103896_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103896_p7.sdf