CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196731_p0 (2539551)

Formula C₁₅H₂₀N₂O₂

MW 260.34

InChIKey GOZSEDRQNGIJNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

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 1.65

logP 2.0646

PSA 28.85

MR 83.215

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.89676

PM7_Total_Energy_ev -3073.56068

PM7_Electronic_Energy_ev -22004.32047

PM7_Dipole_Debye 2.24947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 291.23

PM7_COSMO_Volue_cubic_ang 328.83

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -4.459

PM7_Electronigativity_ev 4.459

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 2.375469653524492

OPENEYE_Name 1-[(5-methoxybenzofuran-3-yl)methyl]-4-methyl-piperazine

SMILES c1cc(cc2c1occ2CN3CCN(CC3)C)OC

Canonical_SMILES COc1ccc2c(c1)c(co2)CN1CCN(CC1)C

InChI 1/C15H20N2O2/c1-16-5-7-17(8-6-16)10-12-11-19-15-4-3-13(18-2)9-14(12)15/h3-4,9,11H,5-8,10H2,1-2H3

InChI_3D 1S/C15H20N2O2/c1-16-5-7-17(8-6-16)10-12-11-19-15-4-3-13(18-2)9-14(12)15/h3-4,9,11H,5-8,10H2,1-2H3

AuxInfo 1/0/N:13,14,2,1,9,10,11,12,3,15,4,6,8,5,7,16,17,19,18/E:(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s9;s10;;;s6;s9s10s13;s11s12s15;s4s7;s8s14;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-.3048,5.8137,0;-1.2873,5.5987,0;-.9263,3.9005,0;1.6822,4.1046,0;.0526,4.1046,0;.8674,3.5126,0;.3638,5.0623,0;-1.598,4.6421,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-3.2461,5.1749,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.3708,5.0623,0;-2.5759,4.4327,0;-.1503,6.2892,0;-1.623,5.9693,0;-1.0811,3.425,0;2.1577,3.9502,0;-.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;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-3.6172,4.8398,0;-2.875,5.51,0;-3.5812,5.546,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5196731_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196731_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196731_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196731_p0.sdf

Formula	C₁₅H₂₀N₂O₂
MW	260.34
InChIKey	GOZSEDRQNGIJNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
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	1.65
logP	2.0646
PSA	28.85
MR	83.215
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.89676
PM7_Total_Energy_ev	-3073.56068
PM7_Electronic_Energy_ev	-22004.32047
PM7_Dipole_Debye	2.24947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	291.23
PM7_COSMO_Volue_cubic_ang	328.83
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-4.459
PM7_Electronigativity_ev	4.459
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	2.375469653524492
OPENEYE_Name	1-[(5-methoxybenzofuran-3-yl)methyl]-4-methyl-piperazine
SMILES	c1cc(cc2c1occ2CN3CCN(CC3)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(co2)CN1CCN(CC1)C
InChI	1/C15H20N2O2/c1-16-5-7-17(8-6-16)10-12-11-19-15-4-3-13(18-2)9-14(12)15/h3-4,9,11H,5-8,10H2,1-2H3
InChI_3D	1S/C15H20N2O2/c1-16-5-7-17(8-6-16)10-12-11-19-15-4-3-13(18-2)9-14(12)15/h3-4,9,11H,5-8,10H2,1-2H3
AuxInfo	1/0/N:13,14,2,1,9,10,11,12,3,15,4,6,8,5,7,16,17,19,18/E:(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s9;s10;;;s6;s9s10s13;s11s12s15;s4s7;s8s14;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-.3048,5.8137,0;-1.2873,5.5987,0;-.9263,3.9005,0;1.6822,4.1046,0;.0526,4.1046,0;.8674,3.5126,0;.3638,5.0623,0;-1.598,4.6421,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-3.2461,5.1749,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.3708,5.0623,0;-2.5759,4.4327,0;-.1503,6.2892,0;-1.623,5.9693,0;-1.0811,3.425,0;2.1577,3.9502,0;-.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;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-3.6172,4.8398,0;-2.875,5.51,0;-3.5812,5.546,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5196731_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196731_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196731_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196731_p0.sdf