CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106408_s0_p7 (6748)

Formula C₁₉H₂₈ClN₂

MW 319.9

InChIKey MESXYLAKQDLFLM-KCSZFFSRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 3.7717

PSA 17.33

MR 99.1357

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.56278

PM7_Total_Energy_ev -3344.96333

PM7_Electronic_Energy_ev -26868.73139

PM7_Dipole_Debye 24.00221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.161

PM7_LUMO_Energy_ev -3.822

PM7_COSMO_Area_square_ang 372.73

PM7_COSMO_Volue_cubic_ang 423.09

PM7_Electron_Affinity_ev 3.822

PM7_Ionization_Energy_ev 11.161

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -7.4915

PM7_Electronigativity_ev 7.4915

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 7.647168858155062

OPENEYE_Name [(4~{R})-5-(7-chloro-4-quinolyl)-4-methyl-pentyl]-diethyl-ammonium

SMILES c1cc(cc2c1c(ccn2)CC(C)CCC[NH+](CC)CC)Cl

Canonical_SMILES CC[NH+](CCC[C@H](Cc1ccnc2c1ccc(c2)Cl)C)CC

InChI 1/C19H27ClN2/c1-4-22(5-2)12-6-7-15(3)13-16-10-11-21-19-14-17(20)8-9-18(16)19/h8-11,14-15H,4-7,12-13H2,1-3H3/p+1/fC19H28ClN2/h22H/q+1

InChI_3D 1S/C19H27ClN2/c1-4-22(5-2)12-6-7-15(3)13-16-10-11-21-19-14-17(20)8-9-18(16)19/h8-11,14-15H,4-7,12-13H2,1-3H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:10,11,12,16,17,14,15,2,1,3,5,18,13,4,19,7,9,6,8,22,20,21/E:(1,2)(4,5)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3d6;s4s6;s2d4;;;;s7;;s14;s10;s11;s14;s12s13s15;s5d8;s16s17s18;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;0,1.0089,0;4.5704,-6.5164,0;2.5593,-8.5052,0;1.5928,-2.4997,0;2.5983,-1.5053,0;2.5816,-4.5052,0;2.5872,-3.5053,0;3.5704,-6.5108,0;2.5649,-7.5052,0;2.576,-5.5052,0;2.5927,-2.5053,0;2.6125,1.5125,0;2.5704,-6.5052,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;4.5732,-6.0164,0;4.5676,-7.0164,0;5.0704,-6.5191,0;2.0593,-8.5024,0;3.0593,-8.508,0;2.5565,-9.0052,0;1.59,-2.9997,0;1.5956,-1.9997,0;1.0928,-2.4969,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.0816,-4.5025,0;3.0816,-4.508,0;2.0872,-3.5025,0;3.0872,-3.508,0;3.5676,-7.0108,0;3.5732,-6.0108,0;3.0649,-7.508,0;2.0649,-7.5024,0;3.076,-5.508,0;2.076,-5.5024,0;3.0927,-2.5081,0;2.0705,-6.5024,0;

Duplicates CHEMBL106408_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106408_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106408_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106408_s0_p7.sdf

Formula	C₁₉H₂₈ClN₂
MW	319.9
InChIKey	MESXYLAKQDLFLM-KCSZFFSRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	3.7717
PSA	17.33
MR	99.1357
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.56278
PM7_Total_Energy_ev	-3344.96333
PM7_Electronic_Energy_ev	-26868.73139
PM7_Dipole_Debye	24.00221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.161
PM7_LUMO_Energy_ev	-3.822
PM7_COSMO_Area_square_ang	372.73
PM7_COSMO_Volue_cubic_ang	423.09
PM7_Electron_Affinity_ev	3.822
PM7_Ionization_Energy_ev	11.161
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-7.4915
PM7_Electronigativity_ev	7.4915
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	7.647168858155062
OPENEYE_Name	[(4~{R})-5-(7-chloro-4-quinolyl)-4-methyl-pentyl]-diethyl-ammonium
SMILES	c1cc(cc2c1c(ccn2)CC(C)CCC[NH+](CC)CC)Cl
Canonical_SMILES	CC[NH+](CCC[C@H](Cc1ccnc2c1ccc(c2)Cl)C)CC
InChI	1/C19H27ClN2/c1-4-22(5-2)12-6-7-15(3)13-16-10-11-21-19-14-17(20)8-9-18(16)19/h8-11,14-15H,4-7,12-13H2,1-3H3/p+1/fC19H28ClN2/h22H/q+1
InChI_3D	1S/C19H27ClN2/c1-4-22(5-2)12-6-7-15(3)13-16-10-11-21-19-14-17(20)8-9-18(16)19/h8-11,14-15H,4-7,12-13H2,1-3H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:10,11,12,16,17,14,15,2,1,3,5,18,13,4,19,7,9,6,8,22,20,21/E:(1,2)(4,5)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3d6;s4s6;s2d4;;;;s7;;s14;s10;s11;s14;s12s13s15;s5d8;s16s17s18;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;0,1.0089,0;4.5704,-6.5164,0;2.5593,-8.5052,0;1.5928,-2.4997,0;2.5983,-1.5053,0;2.5816,-4.5052,0;2.5872,-3.5053,0;3.5704,-6.5108,0;2.5649,-7.5052,0;2.576,-5.5052,0;2.5927,-2.5053,0;2.6125,1.5125,0;2.5704,-6.5052,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;4.5732,-6.0164,0;4.5676,-7.0164,0;5.0704,-6.5191,0;2.0593,-8.5024,0;3.0593,-8.508,0;2.5565,-9.0052,0;1.59,-2.9997,0;1.5956,-1.9997,0;1.0928,-2.4969,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.0816,-4.5025,0;3.0816,-4.508,0;2.0872,-3.5025,0;3.0872,-3.508,0;3.5676,-7.0108,0;3.5732,-6.0108,0;3.0649,-7.508,0;2.0649,-7.5024,0;3.076,-5.508,0;2.076,-5.5024,0;3.0927,-2.5081,0;2.0705,-6.5024,0;
Duplicates	CHEMBL106408_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106408_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106408_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106408_s0_p7.sdf