CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102160_p0 (2323)

Formula C₂₃H₂₆Cl₂N₂O

MW 417.38

InChIKey JJHUGZVLLUVXKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 5.022

PSA 23.55

MR 123.738

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.82312

PM7_Total_Energy_ev -4377.53218

PM7_Electronic_Energy_ev -38444.37659

PM7_Dipole_Debye 5.23254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 414.51

PM7_COSMO_Volue_cubic_ang 497.33

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.6025

PM7_Electronigativity_ev 4.6025

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.5962748192180416

OPENEYE_Name 2-(3,4-dichlorophenyl)-1-[(1~{R},3~{R})-3-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone

SMILES c1ccc2c(c1)CC(N(C2CN3CCCC3)C(=O)Cc4ccc(c(c4)Cl)Cl)C

Canonical_SMILES C[C@@H]1Cc2ccccc2[C@@H](N1C(=O)Cc1ccc(c(c1)Cl)Cl)CN1CCCC1

InChI 1/C23H26Cl2N2O/c1-16-12-18-6-2-3-7-19(18)22(15-26-10-4-5-11-26)27(16)23(28)14-17-8-9-20(24)21(25)13-17/h2-3,6-9,13,16,22H,4-5,10-12,14-15H2,1H3

InChI_3D 1S/C23H26Cl2N2O/c1-16-12-18-6-2-3-7-19(18)22(15-26-10-4-5-11-26)27(16)23(28)14-17-8-9-20(24)21(25)13-17/h2-3,6-9,13,16,22H,4-5,10-12,14-15H2,1H3/t16-,22+/m1/s1

AuxInfo 1/0/N:21,1,2,15,16,3,4,5,6,17,18,14,7,22,23,20,10,8,9,11,12,19,13,27,28,25,24,26/E:(4,5)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;;s8;;s15;s15;s16;s9;s14;s20;s10s13;s19;s13s19s20;s17s18s23;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.2321,3.9934,0;5.2418,4.9934,0;3.497,4.0052,0;1.7371,0,0;1.7414,1.0089,0;4.3641,3.4967,0;4.3747,5.5019,0;3.4979,5.0104,0;4.3535,1.4968,0;2.6039,-.5053,0;.2455,5.1278,0;-.5238,4.4866,0;1.0904,4.5929,0;-.1539,3.5558,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;4.3588,2.4968,0;1.9711,2.2797,0;3.4848,1.0014,0;.8485,3.6222,0;5.2168,.9922,0;4.3845,6.5018,0;2.6353,5.5162,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.6634,3.7405,0;5.6769,5.2398,0;3.0631,3.7569,0;2.923,-.8903,0;2.2806,-.8867,0;-.1127,5.4766,0;.5553,5.5203,0;-.9664,4.254,0;-.8017,4.9022,0;1.3113,5.0415,0;1.5599,4.421,0;-.0692,3.063,0;-.6352,3.4204,0;2.9355,1.8942,0;3.9733,.077,0;4.5399,-1.4872,0;3.5982,-1.8235,0;4.2372,-2.1262,0;3.8588,2.4994,0;4.8588,2.4941,0;1.5875,1.9589,0;2.3546,2.6004,0;

Duplicates CHEMBL102160_p0;CHEMBL553753_m2_p0;CHEMBL555793_m2_p0;CHEMBL1195034_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102160_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102160_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102160_p0.sdf

Formula	C₂₃H₂₆Cl₂N₂O
MW	417.38
InChIKey	JJHUGZVLLUVXKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	5.022
PSA	23.55
MR	123.738
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.82312
PM7_Total_Energy_ev	-4377.53218
PM7_Electronic_Energy_ev	-38444.37659
PM7_Dipole_Debye	5.23254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	414.51
PM7_COSMO_Volue_cubic_ang	497.33
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.6025
PM7_Electronigativity_ev	4.6025
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.5962748192180416
OPENEYE_Name	2-(3,4-dichlorophenyl)-1-[(1~{R},3~{R})-3-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone
SMILES	c1ccc2c(c1)CC(N(C2CN3CCCC3)C(=O)Cc4ccc(c(c4)Cl)Cl)C
Canonical_SMILES	C[C@@H]1Cc2ccccc2[C@@H](N1C(=O)Cc1ccc(c(c1)Cl)Cl)CN1CCCC1
InChI	1/C23H26Cl2N2O/c1-16-12-18-6-2-3-7-19(18)22(15-26-10-4-5-11-26)27(16)23(28)14-17-8-9-20(24)21(25)13-17/h2-3,6-9,13,16,22H,4-5,10-12,14-15H2,1H3
InChI_3D	1S/C23H26Cl2N2O/c1-16-12-18-6-2-3-7-19(18)22(15-26-10-4-5-11-26)27(16)23(28)14-17-8-9-20(24)21(25)13-17/h2-3,6-9,13,16,22H,4-5,10-12,14-15H2,1H3/t16-,22+/m1/s1
AuxInfo	1/0/N:21,1,2,15,16,3,4,5,6,17,18,14,7,22,23,20,10,8,9,11,12,19,13,27,28,25,24,26/E:(4,5)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;;s8;;s15;s15;s16;s9;s14;s20;s10s13;s19;s13s19s20;s17s18s23;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.2321,3.9934,0;5.2418,4.9934,0;3.497,4.0052,0;1.7371,0,0;1.7414,1.0089,0;4.3641,3.4967,0;4.3747,5.5019,0;3.4979,5.0104,0;4.3535,1.4968,0;2.6039,-.5053,0;.2455,5.1278,0;-.5238,4.4866,0;1.0904,4.5929,0;-.1539,3.5558,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;4.3588,2.4968,0;1.9711,2.2797,0;3.4848,1.0014,0;.8485,3.6222,0;5.2168,.9922,0;4.3845,6.5018,0;2.6353,5.5162,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.6634,3.7405,0;5.6769,5.2398,0;3.0631,3.7569,0;2.923,-.8903,0;2.2806,-.8867,0;-.1127,5.4766,0;.5553,5.5203,0;-.9664,4.254,0;-.8017,4.9022,0;1.3113,5.0415,0;1.5599,4.421,0;-.0692,3.063,0;-.6352,3.4204,0;2.9355,1.8942,0;3.9733,.077,0;4.5399,-1.4872,0;3.5982,-1.8235,0;4.2372,-2.1262,0;3.8588,2.4994,0;4.8588,2.4941,0;1.5875,1.9589,0;2.3546,2.6004,0;
Duplicates	CHEMBL102160_p0;CHEMBL553753_m2_p0;CHEMBL555793_m2_p0;CHEMBL1195034_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102160_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102160_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102160_p0.sdf