CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111467_p0_t0 (12496)

Formula C₁₁H₁₅N₃O₂

MW 221.26

InChIKey KKKHJOFUUPJCNK-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP -0.158

PSA 52.65

MR 70.0527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.73699

PM7_Total_Energy_ev -2701.35294

PM7_Electronic_Energy_ev -16647.84379

PM7_Dipole_Debye 2.16876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 259.36

PM7_COSMO_Volue_cubic_ang 273.96

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -4.3555

PM7_Electronigativity_ev 4.3555

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 2.083054820467772

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

SMILES C(#CCN1CCCC1)CN2C(=O)CNC2=O

Canonical_SMILES O=C1CNC(=O)N1CC#CCN1CCCC1

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)/f/h12H

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)

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:31nCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/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;/rC:2.1751,-1.6194,0;2.762,-2.4291,0;;1.3131,.9519,0;-.3065,.9519,0;4.4331,-5.5921,0;5.2449,-5.0056,0;3.6273,-5.0001,0;4.9403,-4.0515,0;1.5883,-.8097,0;3.3488,-3.2388,0;.5007,1.5426,0;1.0014,0,0;3.9357,-4.0484,0;-.5889,-.8082,0;2.2646,1.2597,0;-.7634,.7488,0;-.5571,1.3846,0;4.7664,-5.9649,0;4.0969,-5.9622,0;5.7026,-4.8042,0;5.4934,-5.4395,0;3.3759,-5.4323,0;3.1708,-4.7962,0;4.8899,-3.5541,0;5.4298,-3.9497,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.7537,-2.9453,0;2.944,-3.5322,0;.4999,2.0426,0;

Duplicates CHEMBL111467_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p0_t0.sdf

Formula	C₁₁H₁₅N₃O₂
MW	221.26
InChIKey	KKKHJOFUUPJCNK-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	-0.158
PSA	52.65
MR	70.0527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.73699
PM7_Total_Energy_ev	-2701.35294
PM7_Electronic_Energy_ev	-16647.84379
PM7_Dipole_Debye	2.16876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	259.36
PM7_COSMO_Volue_cubic_ang	273.96
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-4.3555
PM7_Electronigativity_ev	4.3555
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	2.083054820467772
OPENEYE_Name	3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione
SMILES	C(#CCN1CCCC1)CN2C(=O)CNC2=O
Canonical_SMILES	O=C1CNC(=O)N1CC#CCN1CCCC1
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)/f/h12H
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)
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:31nCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/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;/rC:2.1751,-1.6194,0;2.762,-2.4291,0;;1.3131,.9519,0;-.3065,.9519,0;4.4331,-5.5921,0;5.2449,-5.0056,0;3.6273,-5.0001,0;4.9403,-4.0515,0;1.5883,-.8097,0;3.3488,-3.2388,0;.5007,1.5426,0;1.0014,0,0;3.9357,-4.0484,0;-.5889,-.8082,0;2.2646,1.2597,0;-.7634,.7488,0;-.5571,1.3846,0;4.7664,-5.9649,0;4.0969,-5.9622,0;5.7026,-4.8042,0;5.4934,-5.4395,0;3.3759,-5.4323,0;3.1708,-4.7962,0;4.8899,-3.5541,0;5.4298,-3.9497,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.7537,-2.9453,0;2.944,-3.5322,0;.4999,2.0426,0;
Duplicates	CHEMBL111467_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111467_p0_t0.sdf