CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196731_p7 (2539552)

Formula C₁₅H₂₁N₂O₂

MW 261.34

InChIKey GOZSEDRQNGIJNB-RODVEPIONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 42

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 1.65

logP 2.2788

PSA 30.05

MR 84.1777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.50685

PM7_Total_Energy_ev -3081.05732

PM7_Electronic_Energy_ev -22253.05396

PM7_Dipole_Debye 7.37356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.74

PM7_LUMO_Energy_ev -3.854

PM7_COSMO_Area_square_ang 298.9

PM7_COSMO_Volue_cubic_ang 330.63

PM7_Electron_Affinity_ev 3.854

PM7_Ionization_Energy_ev 11.74

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -7.797

PM7_Electronigativity_ev 7.797

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 7.709004438244991

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

SMILES c1cc(cc2c1occ2C[NH+]3CCN(CC3)C)OC

Canonical_SMILES COc1ccc2c(c1)c(co2)C[NH+]1CCN(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/p+1/fC15H21N2O2/h17H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-1.4903,6.1309,0;-.6004,6.5995,0;.2176,5.0681,0;-1.9089,3.5437,0;-.6626,4.5935,0;-.9043,3.6158,0;-1.5176,5.1255,0;.2536,6.0681,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;1.9846,6.0084,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-2.2877,4.4767,0;1.1363,6.5379,0;-1.9148,6.395,0;-.5824,7.0991,0;.6423,4.8042,0;-2.1731,3.1192,0;-.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;1.7198,5.5842,0;2.2494,6.4325,0;2.4087,5.7436,0;-.6425,2.5289,0;.1223,3.1731,0;1.1895,1.895,0;

Duplicates CHEMBL5196731_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196731_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196731_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196731_p7.sdf

Formula	C₁₅H₂₁N₂O₂
MW	261.34
InChIKey	GOZSEDRQNGIJNB-RODVEPIONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	42
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	1.65
logP	2.2788
PSA	30.05
MR	84.1777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.50685
PM7_Total_Energy_ev	-3081.05732
PM7_Electronic_Energy_ev	-22253.05396
PM7_Dipole_Debye	7.37356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.74
PM7_LUMO_Energy_ev	-3.854
PM7_COSMO_Area_square_ang	298.9
PM7_COSMO_Volue_cubic_ang	330.63
PM7_Electron_Affinity_ev	3.854
PM7_Ionization_Energy_ev	11.74
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-7.797
PM7_Electronigativity_ev	7.797
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	7.709004438244991
OPENEYE_Name	1-[(5-methoxybenzofuran-3-yl)methyl]-4-methyl-piperazin-1-ium
SMILES	c1cc(cc2c1occ2C[NH+]3CCN(CC3)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(co2)C[NH+]1CCN(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/p+1/fC15H21N2O2/h17H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-1.4903,6.1309,0;-.6004,6.5995,0;.2176,5.0681,0;-1.9089,3.5437,0;-.6626,4.5935,0;-.9043,3.6158,0;-1.5176,5.1255,0;.2536,6.0681,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;1.9846,6.0084,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-2.2877,4.4767,0;1.1363,6.5379,0;-1.9148,6.395,0;-.5824,7.0991,0;.6423,4.8042,0;-2.1731,3.1192,0;-.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;1.7198,5.5842,0;2.2494,6.4325,0;2.4087,5.7436,0;-.6425,2.5289,0;.1223,3.1731,0;1.1895,1.895,0;
Duplicates	CHEMBL5196731_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196731_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196731_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196731_p7.sdf