CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111521_p7 (12557)

Formula C₁₃H₂₀N₃O₂

MW 250.32

InChIKey SNJAYQZCSQSCPO-YDNRATEHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 0.3976

PSA 45.06

MR 80.7237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.38152

PM7_Total_Energy_ev -3008.83373

PM7_Electronic_Energy_ev -21504.2607

PM7_Dipole_Debye 9.01531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.624

PM7_LUMO_Energy_ev -3.609

PM7_COSMO_Area_square_ang 278.79

PM7_COSMO_Volue_cubic_ang 318.12

PM7_Electron_Affinity_ev 3.609

PM7_Ionization_Energy_ev 12.624

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -8.1165

PM7_Electronigativity_ev 8.1165

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 7.307550998336106

OPENEYE_Name 1-acetyl-3-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)imidazolidin-2-one

SMILES C(#CC[NH+]1CCCC1)CN2C(=O)N(CC2)C(=O)C

Canonical_SMILES CC(=O)N1CCN(C1=O)CC#CC[NH+]1CCCC1

InChI 1/C13H19N3O2/c1-12(17)16-11-10-15(13(16)18)9-5-4-8-14-6-2-3-7-14/h2-3,6-11H2,1H3/p+1/fC13H20N3O2/h14H/q+1

InChI_3D 1S/C13H19N3O2/c1-12(17)16-11-10-15(13(16)18)9-5-4-8-14-6-2-3-7-14/h2-3,6-11H2,1H3/p+1

AuxInfo 1/1/N:11,5,6,2,1,7,8,13,12,10,9,4,3,16,15,14,18,17/E:(2,3)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;s5;s5;s6;;s9;s4;s1;s2;s3s4s9;s3s10s12;s7s8s13;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;/rC:.4976,3.5426,0;.4961,4.5426,0;1.3131,.9519,0;1.5883,-.8097,0;1.8968,8.103,0;1.153,8.7736,0;1.4871,7.1908,0;.2841,8.2754,0;;-.3065,.9519,0;1.1805,-1.7228,0;.4992,2.5426,0;.4946,5.5426,0;1.0014,0,0;.5007,1.5426,0;.4919,7.2926,0;2.2646,1.2597,0;2.5829,-.7063,0;2.1913,8.507,0;2.3292,7.8519,0;.86,9.1787,0;1.525,9.1076,0;1.9624,7.0357,0;1.3835,6.7017,0;-.1917,8.1217,0;.0818,8.7327,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;.9992,2.5434,0;-.0008,2.5418,0;-.0054,5.5418,0;.9946,5.5434,0;-.0053,7.2402,0;

Duplicates CHEMBL111521_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111521_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111521_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111521_p7.sdf

Formula	C₁₃H₂₀N₃O₂
MW	250.32
InChIKey	SNJAYQZCSQSCPO-YDNRATEHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	0.3976
PSA	45.06
MR	80.7237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.38152
PM7_Total_Energy_ev	-3008.83373
PM7_Electronic_Energy_ev	-21504.2607
PM7_Dipole_Debye	9.01531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.624
PM7_LUMO_Energy_ev	-3.609
PM7_COSMO_Area_square_ang	278.79
PM7_COSMO_Volue_cubic_ang	318.12
PM7_Electron_Affinity_ev	3.609
PM7_Ionization_Energy_ev	12.624
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-8.1165
PM7_Electronigativity_ev	8.1165
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	7.307550998336106
OPENEYE_Name	1-acetyl-3-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)imidazolidin-2-one
SMILES	C(#CC[NH+]1CCCC1)CN2C(=O)N(CC2)C(=O)C
Canonical_SMILES	CC(=O)N1CCN(C1=O)CC#CC[NH+]1CCCC1
InChI	1/C13H19N3O2/c1-12(17)16-11-10-15(13(16)18)9-5-4-8-14-6-2-3-7-14/h2-3,6-11H2,1H3/p+1/fC13H20N3O2/h14H/q+1
InChI_3D	1S/C13H19N3O2/c1-12(17)16-11-10-15(13(16)18)9-5-4-8-14-6-2-3-7-14/h2-3,6-11H2,1H3/p+1
AuxInfo	1/1/N:11,5,6,2,1,7,8,13,12,10,9,4,3,16,15,14,18,17/E:(2,3)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;s5;s5;s6;;s9;s4;s1;s2;s3s4s9;s3s10s12;s7s8s13;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;/rC:.4976,3.5426,0;.4961,4.5426,0;1.3131,.9519,0;1.5883,-.8097,0;1.8968,8.103,0;1.153,8.7736,0;1.4871,7.1908,0;.2841,8.2754,0;;-.3065,.9519,0;1.1805,-1.7228,0;.4992,2.5426,0;.4946,5.5426,0;1.0014,0,0;.5007,1.5426,0;.4919,7.2926,0;2.2646,1.2597,0;2.5829,-.7063,0;2.1913,8.507,0;2.3292,7.8519,0;.86,9.1787,0;1.525,9.1076,0;1.9624,7.0357,0;1.3835,6.7017,0;-.1917,8.1217,0;.0818,8.7327,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;.9992,2.5434,0;-.0008,2.5418,0;-.0054,5.5418,0;.9946,5.5434,0;-.0053,7.2402,0;
Duplicates	CHEMBL111521_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111521_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111521_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111521_p7.sdf