CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186032_p7 (2527850)

Formula C₁₆H₂₃N₂O₂

MW 275.37

InChIKey KKFZOADLONYBRE-SBYPSYSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.5872

PSA 30.05

MR 89.1437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.96034

PM7_Total_Energy_ev -3231.1447

PM7_Electronic_Energy_ev -24223.22136

PM7_Dipole_Debye 6.70402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.009

PM7_LUMO_Energy_ev -3.804

PM7_COSMO_Area_square_ang 313.43

PM7_COSMO_Volue_cubic_ang 353.37

PM7_Electron_Affinity_ev 3.804

PM7_Ionization_Energy_ev 12.009

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -7.9065

PM7_Electronigativity_ev 7.9065

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 7.618859506398538

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

SMILES c1c2c(coc2cc(c1OC)C)C[NH+]3CCN(CC3)C

Canonical_SMILES COc1cc2c(cc1C)occ2C[NH+]1CCN(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/p+1/fC16H23N2O2/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-2.0429,2.1832,0;-2.8001,4.0469,0;-.1794,4.0199,0;-1.4257,2.9701,0;-3.413,3.2495,0;-.4211,3.0422,0;-1.8047,3.903,0;-3.0344,2.3177,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.404,3.3838,0;.8674,-1.4976,0;-3.2696,.6017,0;.2231,2.2774,0;.8674,-.4976,0;.8674,1.5126,0;-1.0345,4.5518,0;-3.6474,1.5276,0;-1.8549,1.7199,0;-2.9883,4.5101,0;.2838,4.2082,0;-.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;-4.3368,3.8793,0;-4.4711,2.8883,0;-4.8994,3.4509,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-2.8066,.7906,0;-3.7325,.4128,0;-3.0807,.1387,0;.6055,2.5995,0;-.1593,1.9553,0;1.1895,1.895,0;

Duplicates CHEMBL5186032_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186032_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186032_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186032_p7.sdf

Formula	C₁₆H₂₃N₂O₂
MW	275.37
InChIKey	KKFZOADLONYBRE-SBYPSYSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.5872
PSA	30.05
MR	89.1437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.96034
PM7_Total_Energy_ev	-3231.1447
PM7_Electronic_Energy_ev	-24223.22136
PM7_Dipole_Debye	6.70402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.009
PM7_LUMO_Energy_ev	-3.804
PM7_COSMO_Area_square_ang	313.43
PM7_COSMO_Volue_cubic_ang	353.37
PM7_Electron_Affinity_ev	3.804
PM7_Ionization_Energy_ev	12.009
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-7.9065
PM7_Electronigativity_ev	7.9065
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	7.618859506398538
OPENEYE_Name	1-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]-4-methyl-piperazin-1-ium
SMILES	c1c2c(coc2cc(c1OC)C)C[NH+]3CCN(CC3)C
Canonical_SMILES	COc1cc2c(cc1C)occ2C[NH+]1CCN(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/p+1/fC16H23N2O2/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-2.0429,2.1832,0;-2.8001,4.0469,0;-.1794,4.0199,0;-1.4257,2.9701,0;-3.413,3.2495,0;-.4211,3.0422,0;-1.8047,3.903,0;-3.0344,2.3177,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.404,3.3838,0;.8674,-1.4976,0;-3.2696,.6017,0;.2231,2.2774,0;.8674,-.4976,0;.8674,1.5126,0;-1.0345,4.5518,0;-3.6474,1.5276,0;-1.8549,1.7199,0;-2.9883,4.5101,0;.2838,4.2082,0;-.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;-4.3368,3.8793,0;-4.4711,2.8883,0;-4.8994,3.4509,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-2.8066,.7906,0;-3.7325,.4128,0;-3.0807,.1387,0;.6055,2.5995,0;-.1593,1.9553,0;1.1895,1.895,0;
Duplicates	CHEMBL5186032_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186032_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186032_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186032_p7.sdf