CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110892_s0_p7 (11793)

Formula C₁₃H₂₁N₂O

MW 221.32

InChIKey JNDOCQKNQCJTBA-CHPWCYKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.1865

PSA 24.75

MR 73.3237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.71236

PM7_Total_Energy_ev -2540.94431

PM7_Electronic_Energy_ev -17629.76889

PM7_Dipole_Debye 7.54062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.287

PM7_LUMO_Energy_ev -3.562

PM7_COSMO_Area_square_ang 268.89

PM7_COSMO_Volue_cubic_ang 296.31

PM7_Electron_Affinity_ev 3.562

PM7_Ionization_Energy_ev 12.287

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -7.9245

PM7_Electronigativity_ev 7.9245

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 7.197444154727794

OPENEYE_Name 1-[(2~{S})-2-(3-pyrrolidin-1-ium-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone

SMILES C(#CC[NH+]1CCCC1)C2CCCN2C(=O)C

Canonical_SMILES CC(=O)N1CCC[C@H]1C#CC[NH+]1CCCC1

InChI 1/C13H20N2O/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14/h13H,2-3,5,7-11H2,1H3/p+1/fC13H21N2O/h14H/q+1

InChI_3D 1S/C13H20N2O/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14/h13H,2-3,5,7-11H2,1H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:12,4,5,2,6,1,7,9,10,13,8,3,11,15,14,16/E:(2,3)(8,9)/F:m/E:m/rA:37cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;s3;s2;s3s8s11;s9s10s13;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s15;/rC:-2.0145,4.3239,0;-1.3437,3.5823,0;-1.4247,5.9102,0;;1.0015,0,0;-3.6926,7.1634,0;-3.999,6.21,0;-2.6927,7.164,0;-.3065,.9518,0;1.3133,.9518,0;-3.1883,5.6219,0;-.6848,6.5829,0;-.673,2.8406,0;-2.3772,6.2147,0;.5008,1.5426,0;-1.2121,4.9331,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-4.182,7.2662,0;-3.6411,7.6608,0;-4.2483,5.7765,0;-4.4563,6.4122,0;-2.7463,7.6612,0;-2.2041,7.2703,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.5223,5.2498,0;-.3484,6.2129,0;-1.0211,6.9528,0;-.3148,6.9192,0;-1.0438,2.5052,0;-.3021,3.1759,0;.835,1.9145,0;

Duplicates CHEMBL110892_s0_p7;CHEMBL322126_p7;CHEMBL1203011_m2_p7;CHEMBL1788224_p7;CHEMBL2092936_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110892_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110892_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110892_s0_p7.sdf

Formula	C₁₃H₂₁N₂O
MW	221.32
InChIKey	JNDOCQKNQCJTBA-CHPWCYKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.1865
PSA	24.75
MR	73.3237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.71236
PM7_Total_Energy_ev	-2540.94431
PM7_Electronic_Energy_ev	-17629.76889
PM7_Dipole_Debye	7.54062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.287
PM7_LUMO_Energy_ev	-3.562
PM7_COSMO_Area_square_ang	268.89
PM7_COSMO_Volue_cubic_ang	296.31
PM7_Electron_Affinity_ev	3.562
PM7_Ionization_Energy_ev	12.287
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-7.9245
PM7_Electronigativity_ev	7.9245
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	7.197444154727794
OPENEYE_Name	1-[(2~{S})-2-(3-pyrrolidin-1-ium-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone
SMILES	C(#CC[NH+]1CCCC1)C2CCCN2C(=O)C
Canonical_SMILES	CC(=O)N1CCC[C@H]1C#CC[NH+]1CCCC1
InChI	1/C13H20N2O/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14/h13H,2-3,5,7-11H2,1H3/p+1/fC13H21N2O/h14H/q+1
InChI_3D	1S/C13H20N2O/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14/h13H,2-3,5,7-11H2,1H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:12,4,5,2,6,1,7,9,10,13,8,3,11,15,14,16/E:(2,3)(8,9)/F:m/E:m/rA:37cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;s3;s2;s3s8s11;s9s10s13;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s15;/rC:-2.0145,4.3239,0;-1.3437,3.5823,0;-1.4247,5.9102,0;;1.0015,0,0;-3.6926,7.1634,0;-3.999,6.21,0;-2.6927,7.164,0;-.3065,.9518,0;1.3133,.9518,0;-3.1883,5.6219,0;-.6848,6.5829,0;-.673,2.8406,0;-2.3772,6.2147,0;.5008,1.5426,0;-1.2121,4.9331,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-4.182,7.2662,0;-3.6411,7.6608,0;-4.2483,5.7765,0;-4.4563,6.4122,0;-2.7463,7.6612,0;-2.2041,7.2703,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.5223,5.2498,0;-.3484,6.2129,0;-1.0211,6.9528,0;-.3148,6.9192,0;-1.0438,2.5052,0;-.3021,3.1759,0;.835,1.9145,0;
Duplicates	CHEMBL110892_s0_p7;CHEMBL322126_p7;CHEMBL1203011_m2_p7;CHEMBL1788224_p7;CHEMBL2092936_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110892_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110892_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110892_s0_p7.sdf