CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198356_p7 (2541278)

Formula C₁₇H₂₃N₂O₂

MW 287.38

InChIKey NOCWVPCPSNKNMN-VASKHEEENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.2602

PSA 35.79

MR 89.2287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.47424

PM7_Total_Energy_ev -3354.27135

PM7_Electronic_Energy_ev -26334.57784

PM7_Dipole_Debye 12.11869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.601

PM7_LUMO_Energy_ev -3.593

PM7_COSMO_Area_square_ang 309.37

PM7_COSMO_Volue_cubic_ang 362.25

PM7_Electron_Affinity_ev 3.593

PM7_Ionization_Energy_ev 11.601

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -7.597

PM7_Electronigativity_ev 7.597

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 7.207094030969031

OPENEYE_Name 6-methoxy-7-(3-pyrrolidin-1-ium-1-ylpropoxy)quinoline

SMILES c1cc2cc(c(cc2nc1)OCCC[NH+]3CCCC3)OC

Canonical_SMILES COc1cc2cccnc2cc1OCCC[NH+]1CCCC1

InChI 1/C17H22N2O2/c1-20-16-12-14-6-4-7-18-15(14)13-17(16)21-11-5-10-19-8-2-3-9-19/h4,6-7,12-13H,2-3,5,8-11H2,1H3/p+1/fC17H23N2O2/h19H/q+1

InChI_3D 1S/C17H22N2O2/c1-20-16-12-14-6-4-7-18-15(14)13-17(16)21-11-5-10-19-8-2-3-9-19/h4,6-7,12-13H,2-3,5,8-11H2,1H3/p+1

AuxInfo 1/1/N:14,10,11,1,15,2,5,12,13,16,17,3,4,6,7,8,9,18,19,20,21/E:(2,3)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;d4s6;s3;s4d8;;s10;s10;s11;;;s15;s15;d5s7;s12s13s16;s8s14;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;-6.3795,-.0714,0;-6.5869,-1.0512,0;-5.3848,.0313,0;-5.7204,-1.5533,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.9741,-.8808,0;-.8653,-.5013,0;-.8675,1.5063,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-6.8767,-.0191,0;-6.379,.4286,0;-6.7907,-1.5078,0;-7.0625,-.8966,0;-5.4889,.5204,0;-4.9097,.1869,0;-5.3489,-1.888,0;-6.0146,-1.9576,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;-4.6795,-1.2849,0;

Duplicates CHEMBL5198356_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198356_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198356_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198356_p7.sdf

Formula	C₁₇H₂₃N₂O₂
MW	287.38
InChIKey	NOCWVPCPSNKNMN-VASKHEEENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.2602
PSA	35.79
MR	89.2287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.47424
PM7_Total_Energy_ev	-3354.27135
PM7_Electronic_Energy_ev	-26334.57784
PM7_Dipole_Debye	12.11869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.601
PM7_LUMO_Energy_ev	-3.593
PM7_COSMO_Area_square_ang	309.37
PM7_COSMO_Volue_cubic_ang	362.25
PM7_Electron_Affinity_ev	3.593
PM7_Ionization_Energy_ev	11.601
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-7.597
PM7_Electronigativity_ev	7.597
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	7.207094030969031
OPENEYE_Name	6-methoxy-7-(3-pyrrolidin-1-ium-1-ylpropoxy)quinoline
SMILES	c1cc2cc(c(cc2nc1)OCCC[NH+]3CCCC3)OC
Canonical_SMILES	COc1cc2cccnc2cc1OCCC[NH+]1CCCC1
InChI	1/C17H22N2O2/c1-20-16-12-14-6-4-7-18-15(14)13-17(16)21-11-5-10-19-8-2-3-9-19/h4,6-7,12-13H,2-3,5,8-11H2,1H3/p+1/fC17H23N2O2/h19H/q+1
InChI_3D	1S/C17H22N2O2/c1-20-16-12-14-6-4-7-18-15(14)13-17(16)21-11-5-10-19-8-2-3-9-19/h4,6-7,12-13H,2-3,5,8-11H2,1H3/p+1
AuxInfo	1/1/N:14,10,11,1,15,2,5,12,13,16,17,3,4,6,7,8,9,18,19,20,21/E:(2,3)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;d4s6;s3;s4d8;;s10;s10;s11;;;s15;s15;d5s7;s12s13s16;s8s14;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;-6.3795,-.0714,0;-6.5869,-1.0512,0;-5.3848,.0313,0;-5.7204,-1.5533,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.9741,-.8808,0;-.8653,-.5013,0;-.8675,1.5063,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-6.8767,-.0191,0;-6.379,.4286,0;-6.7907,-1.5078,0;-7.0625,-.8966,0;-5.4889,.5204,0;-4.9097,.1869,0;-5.3489,-1.888,0;-6.0146,-1.9576,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;-4.6795,-1.2849,0;
Duplicates	CHEMBL5198356_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198356_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198356_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198356_p7.sdf