CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107358_p0 (7852)

Formula C₁₅H₂₂Cl₂N₂O

MW 317.26

InChIKey AVOVCWHTBKAYRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.6292

PSA 32.34

MR 85.7817

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.20319

PM7_Total_Energy_ev -3341.19723

PM7_Electronic_Energy_ev -25069.33359

PM7_Dipole_Debye 6.57875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 329.19

PM7_COSMO_Volue_cubic_ang 395.58

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 2.5391823390533226

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

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

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

InChI 1/C15H22Cl2N2O/c1-10(2)14(9-18-3)19(4)15(20)8-11-5-6-12(16)13(17)7-11/h5-7,10,14,18H,8-9H2,1-4H3

InChI_3D 1S/C15H22Cl2N2O/c1-10(2)14(9-18-3)19(4)15(20)8-11-5-6-12(16)13(17)7-11/h5-7,10,14,18H,8-9H2,1-4H3/t14-/m1/s1

AuxInfo 1/0/N:8,9,10,11,1,2,3,12,13,14,4,5,6,15,7,19,20,16,17,18/E:(1,2)/rA:42cCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s4s7;;s8s9;s13s14;s10s13;s7s11s15;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;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;5.4645,-.2771,0;1.7299,-2.0038,0;1.7328,-.0038,0;3.9632,-1.141,0;2.9607,-2.8716,0;3.4619,-2.0063,0;4.4645,-.2757,0;2.5966,-1.505,0;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;5.4652,.2229,0;5.4637,-.7771,0;5.9645,-.2778,0;1.9793,-2.4371,0;1.4805,-1.5704,0;1.2965,-2.2531,0;1.4822,-.4364,0;1.9834,.4289,0;3.5306,-.8903,0;4.3959,-1.3916,0;2.528,-2.6209,0;3.8946,-2.2569,0;4.2151,.1577,0;

Duplicates CHEMBL107358_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107358_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107358_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107358_p0.sdf

Formula	C₁₅H₂₂Cl₂N₂O
MW	317.26
InChIKey	AVOVCWHTBKAYRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.6292
PSA	32.34
MR	85.7817
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.20319
PM7_Total_Energy_ev	-3341.19723
PM7_Electronic_Energy_ev	-25069.33359
PM7_Dipole_Debye	6.57875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	329.19
PM7_COSMO_Volue_cubic_ang	395.58
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	2.5391823390533226
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(methylaminomethyl)propyl]acetamide
SMILES	c1cc(c(cc1CC(=O)N(C)C(CNC)C(C)C)Cl)Cl
Canonical_SMILES	CNC[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C(C)C
InChI	1/C15H22Cl2N2O/c1-10(2)14(9-18-3)19(4)15(20)8-11-5-6-12(16)13(17)7-11/h5-7,10,14,18H,8-9H2,1-4H3
InChI_3D	1S/C15H22Cl2N2O/c1-10(2)14(9-18-3)19(4)15(20)8-11-5-6-12(16)13(17)7-11/h5-7,10,14,18H,8-9H2,1-4H3/t14-/m1/s1
AuxInfo	1/0/N:8,9,10,11,1,2,3,12,13,14,4,5,6,15,7,19,20,16,17,18/E:(1,2)/rA:42cCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s4s7;;s8s9;s13s14;s10s13;s7s11s15;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;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;5.4645,-.2771,0;1.7299,-2.0038,0;1.7328,-.0038,0;3.9632,-1.141,0;2.9607,-2.8716,0;3.4619,-2.0063,0;4.4645,-.2757,0;2.5966,-1.505,0;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;5.4652,.2229,0;5.4637,-.7771,0;5.9645,-.2778,0;1.9793,-2.4371,0;1.4805,-1.5704,0;1.2965,-2.2531,0;1.4822,-.4364,0;1.9834,.4289,0;3.5306,-.8903,0;4.3959,-1.3916,0;2.528,-2.6209,0;3.8946,-2.2569,0;4.2151,.1577,0;
Duplicates	CHEMBL107358_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107358_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107358_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107358_p0.sdf