CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107461_p0 (7962)

Formula C₁₆H₂₄Cl₂N₂O

MW 331.28

InChIKey OHTBSGLCDUUXNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.06

logP 3.5805

PSA 23.55

MR 90.683

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.48484

PM7_Total_Energy_ev -3490.99951

PM7_Electronic_Energy_ev -27425.57022

PM7_Dipole_Debye 6.3041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 339.69

PM7_COSMO_Volue_cubic_ang 419.1

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 2.477177090736792

OPENEYE_Name 2-(3,4-dichlorophenyl)-~{N}-[(1~{S})-1-[(dimethylamino)methyl]-2-methyl-propyl]-~{N}-methyl-acetamide

SMILES c1cc(c(cc1CC(=O)N(C)C(CN(C)C)C(C)C)Cl)Cl

Canonical_SMILES CN(C[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C(C)C)C

InChI 1/C16H24Cl2N2O/c1-11(2)15(10-19(3)4)20(5)16(21)9-12-6-7-13(17)14(18)8-12/h6-8,11,15H,9-10H2,1-5H3

InChI_3D 1S/C16H24Cl2N2O/c1-11(2)15(10-19(3)4)20(5)16(21)9-12-6-7-13(17)14(18)8-12/h6-8,11,15H,9-10H2,1-5H3/t15-/m1/s1

AuxInfo 1/0/N:8,9,11,12,10,1,2,3,13,14,15,4,5,6,16,7,20,21,18,17,19/E:(1,2)(3,4)/rA:45cCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s4s7;;s8s9;s14s15;s7s10s16;s11s12s14;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;3.826,-3.3728,0;2.4594,-3.7369,0;1.7299,-2.0038,0;5.4645,-.2771,0;3.9657,.5911,0;1.7328,-.0038,0;3.9632,-1.141,0;2.9607,-2.8716,0;3.4619,-2.0063,0;2.5966,-1.505,0;4.4645,-.2757,0;3.4648,-.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.0766,-2.9402,0;3.5754,-3.8055,0;4.2586,-3.6234,0;2.8921,-3.9875,0;2.0268,-3.4862,0;2.2088,-4.1695,0;1.9793,-2.4371,0;1.4805,-1.5704,0;1.2965,-2.2531,0;5.4652,.2229,0;5.4637,-.7771,0;5.9645,-.2778,0;4.3991,.8405,0;3.5323,.3417,0;3.7163,1.0245,0;1.4822,-.4364,0;1.9834,.4289,0;4.3959,-1.3916,0;3.5306,-.8903,0;2.528,-2.6209,0;3.8946,-2.2569,0;

Duplicates CHEMBL107461_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107461_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107461_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107461_p0.sdf

Formula	C₁₆H₂₄Cl₂N₂O
MW	331.28
InChIKey	OHTBSGLCDUUXNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.06
logP	3.5805
PSA	23.55
MR	90.683
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.48484
PM7_Total_Energy_ev	-3490.99951
PM7_Electronic_Energy_ev	-27425.57022
PM7_Dipole_Debye	6.3041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	339.69
PM7_COSMO_Volue_cubic_ang	419.1
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	2.477177090736792
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-[(1~{S})-1-[(dimethylamino)methyl]-2-methyl-propyl]-~{N}-methyl-acetamide
SMILES	c1cc(c(cc1CC(=O)N(C)C(CN(C)C)C(C)C)Cl)Cl
Canonical_SMILES	CN(C[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C(C)C)C
InChI	1/C16H24Cl2N2O/c1-11(2)15(10-19(3)4)20(5)16(21)9-12-6-7-13(17)14(18)8-12/h6-8,11,15H,9-10H2,1-5H3
InChI_3D	1S/C16H24Cl2N2O/c1-11(2)15(10-19(3)4)20(5)16(21)9-12-6-7-13(17)14(18)8-12/h6-8,11,15H,9-10H2,1-5H3/t15-/m1/s1
AuxInfo	1/0/N:8,9,11,12,10,1,2,3,13,14,15,4,5,6,16,7,20,21,18,17,19/E:(1,2)(3,4)/rA:45cCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s4s7;;s8s9;s14s15;s7s10s16;s11s12s14;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;3.826,-3.3728,0;2.4594,-3.7369,0;1.7299,-2.0038,0;5.4645,-.2771,0;3.9657,.5911,0;1.7328,-.0038,0;3.9632,-1.141,0;2.9607,-2.8716,0;3.4619,-2.0063,0;2.5966,-1.505,0;4.4645,-.2757,0;3.4648,-.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.0766,-2.9402,0;3.5754,-3.8055,0;4.2586,-3.6234,0;2.8921,-3.9875,0;2.0268,-3.4862,0;2.2088,-4.1695,0;1.9793,-2.4371,0;1.4805,-1.5704,0;1.2965,-2.2531,0;5.4652,.2229,0;5.4637,-.7771,0;5.9645,-.2778,0;4.3991,.8405,0;3.5323,.3417,0;3.7163,1.0245,0;1.4822,-.4364,0;1.9834,.4289,0;4.3959,-1.3916,0;3.5306,-.8903,0;2.528,-2.6209,0;3.8946,-2.2569,0;
Duplicates	CHEMBL107461_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107461_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107461_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107461_p0.sdf