CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186032_p0 (2527849)

Formula C₁₆H₂₂N₂O₂

MW 274.36

InChIKey KKFZOADLONYBRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.373

PSA 28.85

MR 88.181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.189

PM7_Total_Energy_ev -3223.64421

PM7_Electronic_Energy_ev -23962.99452

PM7_Dipole_Debye 1.97288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.175

PM7_COSMO_Area_square_ang 308.14

PM7_COSMO_Volue_cubic_ang 351.73

PM7_Electron_Affinity_ev 0.175

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -4.362

PM7_Electronigativity_ev 4.362

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 2.272157153092907

OPENEYE_Name 1-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]-4-methyl-piperazine

SMILES c1c2c(coc2cc(c1OC)C)CN3CCN(CC3)C

Canonical_SMILES COc1cc2c(coc2cc1C)CN1CCN(CC1)C

InChI 1/C16H22N2O2/c1-12-8-16-14(9-15(12)19-3)13(11-20-16)10-18-6-4-17(2)5-7-18/h8-9,11H,4-7,10H2,1-3H3

InChI_3D 1S/C16H22N2O2/c1-12-8-16-14(9-15(12)19-3)13(11-20-16)10-18-6-4-17(2)5-7-18/h8-9,11H,4-7,10H2,1-3H3

AuxInfo 1/0/N:13,14,15,9,10,11,12,2,1,16,3,5,6,4,8,7,17,18,20,19/E:(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;;;s9;s10;s5;;;s6;s9s10s14;s11s12s16;s3s7;s8s15;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:2.6611,3.9005,0;2.0396,5.8137,0;.0526,4.1046,0;1.6822,4.1046,0;3.0221,5.5987,0;.8674,3.5126,0;1.371,5.0623,0;3.3328,4.6421,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.197,6.8957,0;.8674,-1.4976,0;4.9809,5.1749,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.364,5.0623,0;4.3107,4.4327,0;2.8159,3.425,0;1.8851,6.2892,0;-.4229,3.9502,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.8264,7.2314,0;4.5675,6.56,0;4.5326,7.2663,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.6098,5.51,0;5.352,4.8398,0;5.316,5.546,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5186032_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186032_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186032_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186032_p0.sdf

Formula	C₁₆H₂₂N₂O₂
MW	274.36
InChIKey	KKFZOADLONYBRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.373
PSA	28.85
MR	88.181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.189
PM7_Total_Energy_ev	-3223.64421
PM7_Electronic_Energy_ev	-23962.99452
PM7_Dipole_Debye	1.97288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.175
PM7_COSMO_Area_square_ang	308.14
PM7_COSMO_Volue_cubic_ang	351.73
PM7_Electron_Affinity_ev	0.175
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-4.362
PM7_Electronigativity_ev	4.362
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	2.272157153092907
OPENEYE_Name	1-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]-4-methyl-piperazine
SMILES	c1c2c(coc2cc(c1OC)C)CN3CCN(CC3)C
Canonical_SMILES	COc1cc2c(coc2cc1C)CN1CCN(CC1)C
InChI	1/C16H22N2O2/c1-12-8-16-14(9-15(12)19-3)13(11-20-16)10-18-6-4-17(2)5-7-18/h8-9,11H,4-7,10H2,1-3H3
InChI_3D	1S/C16H22N2O2/c1-12-8-16-14(9-15(12)19-3)13(11-20-16)10-18-6-4-17(2)5-7-18/h8-9,11H,4-7,10H2,1-3H3
AuxInfo	1/0/N:13,14,15,9,10,11,12,2,1,16,3,5,6,4,8,7,17,18,20,19/E:(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;;;s9;s10;s5;;;s6;s9s10s14;s11s12s16;s3s7;s8s15;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:2.6611,3.9005,0;2.0396,5.8137,0;.0526,4.1046,0;1.6822,4.1046,0;3.0221,5.5987,0;.8674,3.5126,0;1.371,5.0623,0;3.3328,4.6421,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.197,6.8957,0;.8674,-1.4976,0;4.9809,5.1749,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.364,5.0623,0;4.3107,4.4327,0;2.8159,3.425,0;1.8851,6.2892,0;-.4229,3.9502,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.8264,7.2314,0;4.5675,6.56,0;4.5326,7.2663,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.6098,5.51,0;5.352,4.8398,0;5.316,5.546,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5186032_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186032_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186032_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186032_p0.sdf