CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106408_s0_p0 (6747)

Formula C₁₉H₂₇ClN₂

MW 318.89

InChIKey MESXYLAKQDLFLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 5.1888

PSA 16.13

MR 97.878

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.28895

PM7_Total_Energy_ev -3337.68855

PM7_Electronic_Energy_ev -26349.93007

PM7_Dipole_Debye 5.55906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 371.46

PM7_COSMO_Volue_cubic_ang 420.51

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 3.2715555706521737

OPENEYE_Name (4~{R})-5-(7-chloro-4-quinolyl)-~{N},~{N}-diethyl-4-methyl-pentan-1-amine

SMILES c1cc(cc2c1c(ccn2)CC(C)CCCN(CC)CC)Cl

Canonical_SMILES CCN(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

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/t15-/m1/s1

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.2969,-7.5148,0;.8328,-7.4955,0;1.5928,-2.4997,0;2.5983,-1.5053,0;2.5816,-4.5052,0;2.5872,-3.5053,0;3.4337,-7.01,0;1.7016,-7.0004,0;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;4.5493,-7.0832,0;4.0445,-7.9465,0;4.7285,-7.7673,0;1.0804,-7.9299,0;.5853,-7.0611,0;.3984,-7.7431,0;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;3.0816,-4.508,0;2.0816,-4.5025,0;2.0872,-3.5025,0;3.0872,-3.508,0;3.1813,-7.4416,0;3.6861,-6.5784,0;1.4541,-6.566,0;1.9492,-7.4348,0;3.076,-5.508,0;2.076,-5.5024,0;3.0927,-2.5081,0;

Duplicates CHEMBL106408_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106408_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106408_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106408_s0_p0.sdf

Formula	C₁₉H₂₇ClN₂
MW	318.89
InChIKey	MESXYLAKQDLFLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	5.1888
PSA	16.13
MR	97.878
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.28895
PM7_Total_Energy_ev	-3337.68855
PM7_Electronic_Energy_ev	-26349.93007
PM7_Dipole_Debye	5.55906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	371.46
PM7_COSMO_Volue_cubic_ang	420.51
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	3.2715555706521737
OPENEYE_Name	(4~{R})-5-(7-chloro-4-quinolyl)-~{N},~{N}-diethyl-4-methyl-pentan-1-amine
SMILES	c1cc(cc2c1c(ccn2)CC(C)CCCN(CC)CC)Cl
Canonical_SMILES	CCN(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
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/t15-/m1/s1
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.2969,-7.5148,0;.8328,-7.4955,0;1.5928,-2.4997,0;2.5983,-1.5053,0;2.5816,-4.5052,0;2.5872,-3.5053,0;3.4337,-7.01,0;1.7016,-7.0004,0;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;4.5493,-7.0832,0;4.0445,-7.9465,0;4.7285,-7.7673,0;1.0804,-7.9299,0;.5853,-7.0611,0;.3984,-7.7431,0;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;3.0816,-4.508,0;2.0816,-4.5025,0;2.0872,-3.5025,0;3.0872,-3.508,0;3.1813,-7.4416,0;3.6861,-6.5784,0;1.4541,-6.566,0;1.9492,-7.4348,0;3.076,-5.508,0;2.076,-5.5024,0;3.0927,-2.5081,0;
Duplicates	CHEMBL106408_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106408_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106408_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106408_s0_p0.sdf