CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111521_p0 (12556)

Formula C₁₃H₁₉N₃O₂

MW 249.31

InChIKey SNJAYQZCSQSCPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 0.1834

PSA 43.86

MR 79.761

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.84357

PM7_Total_Energy_ev -3001.51

PM7_Electronic_Energy_ev -20236.78954

PM7_Dipole_Debye 4.47567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev 0.378

PM7_COSMO_Area_square_ang 290.95

PM7_COSMO_Volue_cubic_ang 318.28

PM7_Electron_Affinity_ev -0.378

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 9.441

PM7_Global_Hardness_ev 4.7205

PM7_Global_Softness_ev 0.21184196589344348

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -1.180125

PM7_Electrophilicity_ev 1.9973844137273593

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

SMILES C(#CCN1CCCC1)CN2C(=O)N(CC2)C(=O)C

Canonical_SMILES CC(=O)N1CCN(C1=O)CC#CCN1CCCC1

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

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

AuxInfo 1/0/N:11,5,6,2,1,7,8,13,12,10,9,4,3,16,15,14,18,17/E:(2,3)(6,7)/rA:37nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/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;/rC:.4976,3.5426,0;.4961,4.5426,0;1.3131,.9519,0;1.5883,-.8097,0;.9939,8.0852,0;-.0076,8.0852,0;1.3004,7.1334,0;-.3194,7.1334,0;;-.3065,.9519,0;1.1805,-1.7228,0;.4992,2.5426,0;.4946,5.5426,0;1.0014,0,0;.5007,1.5426,0;.4931,6.5426,0;2.2646,1.2597,0;2.5829,-.7063,0;.942,8.5825,0;1.4831,8.1883,0;-.4965,8.1899,0;.045,8.5824,0;1.7573,7.3365,0;1.551,6.7007,0;-.5699,6.7006,0;-.7759,7.3376,0;.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;

Duplicates CHEMBL111521_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111521_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111521_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111521_p0.sdf

Formula	C₁₃H₁₉N₃O₂
MW	249.31
InChIKey	SNJAYQZCSQSCPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	0.1834
PSA	43.86
MR	79.761
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.84357
PM7_Total_Energy_ev	-3001.51
PM7_Electronic_Energy_ev	-20236.78954
PM7_Dipole_Debye	4.47567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	0.378
PM7_COSMO_Area_square_ang	290.95
PM7_COSMO_Volue_cubic_ang	318.28
PM7_Electron_Affinity_ev	-0.378
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	9.441
PM7_Global_Hardness_ev	4.7205
PM7_Global_Softness_ev	0.21184196589344348
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-1.180125
PM7_Electrophilicity_ev	1.9973844137273593
OPENEYE_Name	1-acetyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidin-2-one
SMILES	C(#CCN1CCCC1)CN2C(=O)N(CC2)C(=O)C
Canonical_SMILES	CC(=O)N1CCN(C1=O)CC#CCN1CCCC1
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
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
AuxInfo	1/0/N:11,5,6,2,1,7,8,13,12,10,9,4,3,16,15,14,18,17/E:(2,3)(6,7)/rA:37nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/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;/rC:.4976,3.5426,0;.4961,4.5426,0;1.3131,.9519,0;1.5883,-.8097,0;.9939,8.0852,0;-.0076,8.0852,0;1.3004,7.1334,0;-.3194,7.1334,0;;-.3065,.9519,0;1.1805,-1.7228,0;.4992,2.5426,0;.4946,5.5426,0;1.0014,0,0;.5007,1.5426,0;.4931,6.5426,0;2.2646,1.2597,0;2.5829,-.7063,0;.942,8.5825,0;1.4831,8.1883,0;-.4965,8.1899,0;.045,8.5824,0;1.7573,7.3365,0;1.551,6.7007,0;-.5699,6.7006,0;-.7759,7.3376,0;.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;
Duplicates	CHEMBL111521_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111521_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111521_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111521_p0.sdf