CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111467_p7_t0 (12498)

Formula C₁₁H₁₆N₃O₂

MW 222.27

InChIKey KKKHJOFUUPJCNK-IZJNYCFNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 0.0562

PSA 53.85

MR 71.0154

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.52511

PM7_Total_Energy_ev -2708.71748

PM7_Electronic_Energy_ev -17465.49434

PM7_Dipole_Debye 8.91625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.131

PM7_LUMO_Energy_ev -3.768

PM7_COSMO_Area_square_ang 248.48

PM7_COSMO_Volue_cubic_ang 270.35

PM7_Electron_Affinity_ev 3.768

PM7_Ionization_Energy_ev 13.131

PM7_Energy_Gap_ev 9.363

PM7_Global_Hardness_ev 4.6815

PM7_Global_Softness_ev 0.21360674997329915

PM7_Chemical_Potential_ev -8.4495

PM7_Electronigativity_ev 8.4495

PM7_Back_Donation_Energy_ev -1.170375

PM7_Electrophilicity_ev 7.625125520666453

OPENEYE_Name 3-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)imidazolidine-2,4-dione

SMILES C(#CC[NH+]1CCCC1)CN2C(=O)CNC2=O

Canonical_SMILES O=C1NCC(=O)N1CC#CC[NH+]1CCCC1

InChI 1/C11H15N3O2/c15-10-9-12-11(16)14(10)8-4-3-7-13-5-1-2-6-13/h1-2,5-9H2,(H,12,16)/p+1/fC11H16N3O2/h12-13H/q+1

InChI_3D 1S/C11H15N3O2/c15-10-9-12-11(16)14(10)8-4-3-7-13-5-1-2-6-13/h1-2,5-9H2,(H,12,16)/p+1

AuxInfo 1/1/N:6,7,2,1,8,9,11,10,5,3,4,12,14,13,15,16/E:(1,2)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:t1;;;s3;;s6;s6;s7;s1;s2;s4s5;s3s4s10;s8s9s11;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:2.1751,-1.6194,0;2.762,-2.4291,0;;1.3131,.9519,0;-.3065,.9519,0;3.7116,-6.1353,0;4.7073,-6.2433,0;3.5096,-5.156,0;5.1199,-5.3307,0;1.5883,-.8097,0;3.3488,-3.2388,0;.5007,1.5426,0;1.0014,0,0;4.3758,-4.6557,0;-.5889,-.8082,0;2.2646,1.2597,0;-.7634,.7488,0;-.5571,1.3846,0;3.7095,-6.6353,0;3.2141,-6.1851,0;5.1821,-6.4001,0;4.6013,-6.7319,0;3.0334,-5.3087,0;3.307,-4.6989,0;5.4156,-4.9275,0;5.5517,-5.5829,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.7537,-2.9453,0;2.944,-3.5322,0;.4999,2.0426,0;4.7482,-4.322,0;

Duplicates CHEMBL111467_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p7_t0.sdf

Formula	C₁₁H₁₆N₃O₂
MW	222.27
InChIKey	KKKHJOFUUPJCNK-IZJNYCFNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	0.0562
PSA	53.85
MR	71.0154
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.52511
PM7_Total_Energy_ev	-2708.71748
PM7_Electronic_Energy_ev	-17465.49434
PM7_Dipole_Debye	8.91625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.131
PM7_LUMO_Energy_ev	-3.768
PM7_COSMO_Area_square_ang	248.48
PM7_COSMO_Volue_cubic_ang	270.35
PM7_Electron_Affinity_ev	3.768
PM7_Ionization_Energy_ev	13.131
PM7_Energy_Gap_ev	9.363
PM7_Global_Hardness_ev	4.6815
PM7_Global_Softness_ev	0.21360674997329915
PM7_Chemical_Potential_ev	-8.4495
PM7_Electronigativity_ev	8.4495
PM7_Back_Donation_Energy_ev	-1.170375
PM7_Electrophilicity_ev	7.625125520666453
OPENEYE_Name	3-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)imidazolidine-2,4-dione
SMILES	C(#CC[NH+]1CCCC1)CN2C(=O)CNC2=O
Canonical_SMILES	O=C1NCC(=O)N1CC#CC[NH+]1CCCC1
InChI	1/C11H15N3O2/c15-10-9-12-11(16)14(10)8-4-3-7-13-5-1-2-6-13/h1-2,5-9H2,(H,12,16)/p+1/fC11H16N3O2/h12-13H/q+1
InChI_3D	1S/C11H15N3O2/c15-10-9-12-11(16)14(10)8-4-3-7-13-5-1-2-6-13/h1-2,5-9H2,(H,12,16)/p+1
AuxInfo	1/1/N:6,7,2,1,8,9,11,10,5,3,4,12,14,13,15,16/E:(1,2)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:t1;;;s3;;s6;s6;s7;s1;s2;s4s5;s3s4s10;s8s9s11;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:2.1751,-1.6194,0;2.762,-2.4291,0;;1.3131,.9519,0;-.3065,.9519,0;3.7116,-6.1353,0;4.7073,-6.2433,0;3.5096,-5.156,0;5.1199,-5.3307,0;1.5883,-.8097,0;3.3488,-3.2388,0;.5007,1.5426,0;1.0014,0,0;4.3758,-4.6557,0;-.5889,-.8082,0;2.2646,1.2597,0;-.7634,.7488,0;-.5571,1.3846,0;3.7095,-6.6353,0;3.2141,-6.1851,0;5.1821,-6.4001,0;4.6013,-6.7319,0;3.0334,-5.3087,0;3.307,-4.6989,0;5.4156,-4.9275,0;5.5517,-5.5829,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.7537,-2.9453,0;2.944,-3.5322,0;.4999,2.0426,0;4.7482,-4.322,0;
Duplicates	CHEMBL111467_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p7_t0.sdf