CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109293_s0_p0 (9979)

Formula C₁₂H₁₉N₃O

MW 221.3

InChIKey BEDVCGGOYRSGOV-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 0.7039

PSA 35.58

MR 74.6597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.85149

PM7_Total_Energy_ev -2582.98631

PM7_Electronic_Energy_ev -17036.60931

PM7_Dipole_Debye 4.94947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev 0.912

PM7_COSMO_Area_square_ang 269.86

PM7_COSMO_Volue_cubic_ang 289.01

PM7_Electron_Affinity_ev -0.912

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 9.884

PM7_Global_Hardness_ev 4.942

PM7_Global_Softness_ev 0.20234722784297854

PM7_Chemical_Potential_ev -4.03

PM7_Electronigativity_ev 4.03

PM7_Back_Donation_Energy_ev -1.2355

PM7_Electrophilicity_ev 1.6431505463375151

OPENEYE_Name 1-[(1~{R})-1-methyl-4-pyrrolidin-1-yl-but-2-ynyl]imidazolidin-2-one

SMILES C(#CC(C)N1C(=O)NCC1)CN2CCCC2

Canonical_SMILES C[C@@H](N1CCNC1=O)C#CCN1CCCC1

InChI 1/C12H19N3O/c1-11(15-10-6-13-12(15)16)5-4-9-14-7-2-3-8-14/h11H,2-3,6-10H2,1H3,(H,13,16)/f/h13H

InChI_3D 1S/C12H19N3O/c1-11(15-10-6-13-12(15)16)5-4-9-14-7-2-3-8-14/h11H,2-3,6-10H2,1H3,(H,13,16)/t11-/m1/s1

AuxInfo 1/1/N:10,4,5,1,2,8,6,7,11,9,12,3,13,15,14,16/E:(2,3)(7,8)/F:m/E:m/rA:35cCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;;s8;;s1;s2s10;s3s8;s3s9s12;s6s7s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:-1.5008,2.5395,0;-.5008,2.5411,0;1.3131,.9519,0;-5.0419,2.031,0;-5.0449,3.0325,0;-4.0892,1.7274,0;-4.0941,3.3472,0;;-.3065,.9519,0;.4976,3.5426,0;-2.5008,2.538,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-3.5008,2.5365,0;2.2646,1.2597,0;-5.5393,2.0813,0;-5.1435,1.5414,0;-5.1512,3.5211,0;-5.542,2.9783,0;-4.2908,1.2699,0;-3.6557,1.4781,0;-3.6621,3.599,0;-4.2997,3.803,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.9976,3.5434,0;-.0024,3.5418,0;.4969,4.0426,0;-2.5016,3.038,0;-2.5001,2.038,0;.9992,2.5434,0;1.2948,-.4048,0;

Duplicates CHEMBL109293_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109293_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109293_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109293_s0_p0.sdf

Formula	C₁₂H₁₉N₃O
MW	221.3
InChIKey	BEDVCGGOYRSGOV-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	0.7039
PSA	35.58
MR	74.6597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.85149
PM7_Total_Energy_ev	-2582.98631
PM7_Electronic_Energy_ev	-17036.60931
PM7_Dipole_Debye	4.94947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	0.912
PM7_COSMO_Area_square_ang	269.86
PM7_COSMO_Volue_cubic_ang	289.01
PM7_Electron_Affinity_ev	-0.912
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	9.884
PM7_Global_Hardness_ev	4.942
PM7_Global_Softness_ev	0.20234722784297854
PM7_Chemical_Potential_ev	-4.03
PM7_Electronigativity_ev	4.03
PM7_Back_Donation_Energy_ev	-1.2355
PM7_Electrophilicity_ev	1.6431505463375151
OPENEYE_Name	1-[(1~{R})-1-methyl-4-pyrrolidin-1-yl-but-2-ynyl]imidazolidin-2-one
SMILES	C(#CC(C)N1C(=O)NCC1)CN2CCCC2
Canonical_SMILES	C[C@@H](N1CCNC1=O)C#CCN1CCCC1
InChI	1/C12H19N3O/c1-11(15-10-6-13-12(15)16)5-4-9-14-7-2-3-8-14/h11H,2-3,6-10H2,1H3,(H,13,16)/f/h13H
InChI_3D	1S/C12H19N3O/c1-11(15-10-6-13-12(15)16)5-4-9-14-7-2-3-8-14/h11H,2-3,6-10H2,1H3,(H,13,16)/t11-/m1/s1
AuxInfo	1/1/N:10,4,5,1,2,8,6,7,11,9,12,3,13,15,14,16/E:(2,3)(7,8)/F:m/E:m/rA:35cCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;;s8;;s1;s2s10;s3s8;s3s9s12;s6s7s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:-1.5008,2.5395,0;-.5008,2.5411,0;1.3131,.9519,0;-5.0419,2.031,0;-5.0449,3.0325,0;-4.0892,1.7274,0;-4.0941,3.3472,0;;-.3065,.9519,0;.4976,3.5426,0;-2.5008,2.538,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-3.5008,2.5365,0;2.2646,1.2597,0;-5.5393,2.0813,0;-5.1435,1.5414,0;-5.1512,3.5211,0;-5.542,2.9783,0;-4.2908,1.2699,0;-3.6557,1.4781,0;-3.6621,3.599,0;-4.2997,3.803,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.9976,3.5434,0;-.0024,3.5418,0;.4969,4.0426,0;-2.5016,3.038,0;-2.5001,2.038,0;.9992,2.5434,0;1.2948,-.4048,0;
Duplicates	CHEMBL109293_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109293_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109293_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109293_s0_p0.sdf