CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106366_s0_p0 (6698)

Formula C₂₀H₂₅ClN₂

MW 328.88

InChIKey HJBNEXUPHCOXDH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 5.5937

PSA 29.26

MR 101.958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.08917

PM7_Total_Energy_ev -3432.04489

PM7_Electronic_Energy_ev -28650.17754

PM7_Dipole_Debye 4.6894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 354.78

PM7_COSMO_Volue_cubic_ang 426.84

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 9.328

PM7_Global_Hardness_ev 4.664

PM7_Global_Softness_ev 0.2144082332761578

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.166

PM7_Electrophilicity_ev 2.4823481989708407

OPENEYE_Name (~{R})-(3-chlorophenyl)-[(1~{S},2~{S})-1-[(1~{R})-1-phenylbutyl]azetidin-2-yl]methanamine

SMILES c1ccc(cc1)C(CCC)N2CCC2C(c3cccc(c3)Cl)N

Canonical_SMILES CCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)N)c1ccccc1

InChI 1/C20H25ClN2/c1-2-7-18(15-8-4-3-5-9-15)23-13-12-19(23)20(22)16-10-6-11-17(21)14-16/h3-6,8-11,14,18-20H,2,7,12-13,22H2,1H3

InChI_3D 1S/C20H25ClN2/c1-2-7-18(15-8-4-3-5-9-15)23-13-12-19(23)20(22)16-10-6-11-17(21)14-16/h3-6,8-11,14,18-20H,2,7,12-13,22H2,1H3/t18-,19+,20-/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,4,18,5,6,7,8,13,14,9,10,11,12,20,15,19,23,22,21/E:(4,5)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s13;;s16;s17;s11s15;s10s18;s14s15s20;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;/rC:4.3882,4.3437,0;3.4244,4.6102,0;4.6449,3.3772,0;3.603,-3.2697,0;2.71,3.9031,0;3.9305,2.67,0;3.6037,-2.2697,0;2.7306,-3.7691,0;1.8686,-2.2634,0;2.9594,2.9294,0;2.741,-1.764,0;1.859,-3.2685,0;;.0051,.9999,0;.9999,-.0051,0;-.3948,3.8304,0;.3087,3.1197,0;1.0122,2.409,0;2.7499,-.014,0;1.7157,1.6983,0;1.005,.9948,0;3.7499,-.0191,0;.9912,-3.7654,0;4.7436,4.6954,0;3.2981,5.094,0;5.1274,3.246,0;4.0354,-3.5207,0;2.2281,4.0364,0;4.0589,2.1868,0;4.0376,-2.0213,0;2.7303,-4.2691,0;1.4372,-2.0106,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.0394,4.1821,0;-.7501,3.4787,0;-.7465,4.1858,0;.6641,3.4714,0;-.0466,2.768,0;.6569,2.0572,0;1.3676,2.7607,0;2.7524,.486,0;2.0674,1.3429,0;4.0021,.4126,0;3.9977,-.4534,0;

Duplicates CHEMBL106366_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106366_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106366_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106366_s0_p0.sdf

Formula	C₂₀H₂₅ClN₂
MW	328.88
InChIKey	HJBNEXUPHCOXDH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	5.5937
PSA	29.26
MR	101.958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.08917
PM7_Total_Energy_ev	-3432.04489
PM7_Electronic_Energy_ev	-28650.17754
PM7_Dipole_Debye	4.6894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	354.78
PM7_COSMO_Volue_cubic_ang	426.84
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	9.328
PM7_Global_Hardness_ev	4.664
PM7_Global_Softness_ev	0.2144082332761578
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.166
PM7_Electrophilicity_ev	2.4823481989708407
OPENEYE_Name	(~{R})-(3-chlorophenyl)-[(1~{S},2~{S})-1-[(1~{R})-1-phenylbutyl]azetidin-2-yl]methanamine
SMILES	c1ccc(cc1)C(CCC)N2CCC2C(c3cccc(c3)Cl)N
Canonical_SMILES	CCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)N)c1ccccc1
InChI	1/C20H25ClN2/c1-2-7-18(15-8-4-3-5-9-15)23-13-12-19(23)20(22)16-10-6-11-17(21)14-16/h3-6,8-11,14,18-20H,2,7,12-13,22H2,1H3
InChI_3D	1S/C20H25ClN2/c1-2-7-18(15-8-4-3-5-9-15)23-13-12-19(23)20(22)16-10-6-11-17(21)14-16/h3-6,8-11,14,18-20H,2,7,12-13,22H2,1H3/t18-,19+,20-/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,4,18,5,6,7,8,13,14,9,10,11,12,20,15,19,23,22,21/E:(4,5)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s13;;s16;s17;s11s15;s10s18;s14s15s20;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;/rC:4.3882,4.3437,0;3.4244,4.6102,0;4.6449,3.3772,0;3.603,-3.2697,0;2.71,3.9031,0;3.9305,2.67,0;3.6037,-2.2697,0;2.7306,-3.7691,0;1.8686,-2.2634,0;2.9594,2.9294,0;2.741,-1.764,0;1.859,-3.2685,0;;.0051,.9999,0;.9999,-.0051,0;-.3948,3.8304,0;.3087,3.1197,0;1.0122,2.409,0;2.7499,-.014,0;1.7157,1.6983,0;1.005,.9948,0;3.7499,-.0191,0;.9912,-3.7654,0;4.7436,4.6954,0;3.2981,5.094,0;5.1274,3.246,0;4.0354,-3.5207,0;2.2281,4.0364,0;4.0589,2.1868,0;4.0376,-2.0213,0;2.7303,-4.2691,0;1.4372,-2.0106,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.0394,4.1821,0;-.7501,3.4787,0;-.7465,4.1858,0;.6641,3.4714,0;-.0466,2.768,0;.6569,2.0572,0;1.3676,2.7607,0;2.7524,.486,0;2.0674,1.3429,0;4.0021,.4126,0;3.9977,-.4534,0;
Duplicates	CHEMBL106366_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106366_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106366_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106366_s0_p0.sdf