CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100406_s0_p0 (429)

Formula C₁₇H₂₂N₂O

MW 270.37

InChIKey WQWPUTDMTVRSDR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 2.2431

PSA 23.55

MR 85.433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.01941

PM7_Total_Energy_ev -3051.11624

PM7_Electronic_Energy_ev -22523.6633

PM7_Dipole_Debye 3.94631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev 0.093

PM7_COSMO_Area_square_ang 318.78

PM7_COSMO_Volue_cubic_ang 358.35

PM7_Electron_Affinity_ev -0.093

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 9.059

PM7_Global_Hardness_ev 4.5295

PM7_Global_Softness_ev 0.22077491996909152

PM7_Chemical_Potential_ev -4.4365

PM7_Electronigativity_ev 4.4365

PM7_Back_Donation_Energy_ev -1.132375

PM7_Electrophilicity_ev 2.1727047411414064

OPENEYE_Name ~{N}-methyl-~{N}-[(1~{R})-1-phenyl-4-pyrrolidin-1-yl-but-2-ynyl]acetamide

SMILES C(#CC(c1ccccc1)N(C(=O)C)C)CN2CCCC2

Canonical_SMILES CN([C@H](c1ccccc1)C#CCN1CCCC1)C(=O)C

InChI 1/C17H22N2O/c1-15(20)18(2)17(16-9-4-3-5-10-16)11-8-14-19-12-6-7-13-19/h3-5,9-10,17H,6-7,12-14H2,1-2H3

InChI_3D 1S/C17H22N2O/c1-15(20)18(2)17(16-9-4-3-5-10-16)11-8-14-19-12-6-7-13-19/h3-5,9-10,17H,6-7,12-14H2,1-2H3/t17-/m0/s1

AuxInfo 1/0/N:14,15,3,4,5,10,11,1,6,7,2,12,13,16,9,8,17,19,18,20/E:(4,5)(6,7)(9,10)(12,13)/rA:42cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s9;;s1;s2s8;s12s13s16;s9s15s17;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:.4977,3.5426,0;.4962,4.5426,0;-2.5157,5.538,0;-2.0169,4.6713,0;-2.0195,6.4063,0;-1.0117,4.6728,0;-1.0143,6.4078,0;-.5053,5.5411,0;1.9934,6.4109,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.9934,6.4124,0;1.996,4.6789,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;1.4947,5.5441,0;1.492,7.2762,0;-3.0157,5.5372,0;-2.2669,4.2382,0;-2.2708,6.8385,0;-.7623,4.2394,0;-.7663,6.8419,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.9926,6.9124,0;2.9941,5.9124,0;3.4934,6.4132,0;1.5634,4.4282,0;2.4286,4.9295,0;2.2467,4.2462,0;-.0007,2.5418,0;.9993,2.5434,0;.4939,6.0426,0;

Duplicates CHEMBL100406_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p0.sdf

Formula	C₁₇H₂₂N₂O
MW	270.37
InChIKey	WQWPUTDMTVRSDR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	2.2431
PSA	23.55
MR	85.433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.01941
PM7_Total_Energy_ev	-3051.11624
PM7_Electronic_Energy_ev	-22523.6633
PM7_Dipole_Debye	3.94631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	0.093
PM7_COSMO_Area_square_ang	318.78
PM7_COSMO_Volue_cubic_ang	358.35
PM7_Electron_Affinity_ev	-0.093
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	9.059
PM7_Global_Hardness_ev	4.5295
PM7_Global_Softness_ev	0.22077491996909152
PM7_Chemical_Potential_ev	-4.4365
PM7_Electronigativity_ev	4.4365
PM7_Back_Donation_Energy_ev	-1.132375
PM7_Electrophilicity_ev	2.1727047411414064
OPENEYE_Name	~{N}-methyl-~{N}-[(1~{R})-1-phenyl-4-pyrrolidin-1-yl-but-2-ynyl]acetamide
SMILES	C(#CC(c1ccccc1)N(C(=O)C)C)CN2CCCC2
Canonical_SMILES	CN([C@H](c1ccccc1)C#CCN1CCCC1)C(=O)C
InChI	1/C17H22N2O/c1-15(20)18(2)17(16-9-4-3-5-10-16)11-8-14-19-12-6-7-13-19/h3-5,9-10,17H,6-7,12-14H2,1-2H3
InChI_3D	1S/C17H22N2O/c1-15(20)18(2)17(16-9-4-3-5-10-16)11-8-14-19-12-6-7-13-19/h3-5,9-10,17H,6-7,12-14H2,1-2H3/t17-/m0/s1
AuxInfo	1/0/N:14,15,3,4,5,10,11,1,6,7,2,12,13,16,9,8,17,19,18,20/E:(4,5)(6,7)(9,10)(12,13)/rA:42cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s9;;s1;s2s8;s12s13s16;s9s15s17;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:.4977,3.5426,0;.4962,4.5426,0;-2.5157,5.538,0;-2.0169,4.6713,0;-2.0195,6.4063,0;-1.0117,4.6728,0;-1.0143,6.4078,0;-.5053,5.5411,0;1.9934,6.4109,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.9934,6.4124,0;1.996,4.6789,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;1.4947,5.5441,0;1.492,7.2762,0;-3.0157,5.5372,0;-2.2669,4.2382,0;-2.2708,6.8385,0;-.7623,4.2394,0;-.7663,6.8419,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.9926,6.9124,0;2.9941,5.9124,0;3.4934,6.4132,0;1.5634,4.4282,0;2.4286,4.9295,0;2.2467,4.2462,0;-.0007,2.5418,0;.9993,2.5434,0;.4939,6.0426,0;
Duplicates	CHEMBL100406_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p0.sdf