CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110867_p0 (11772)

Formula C₁₈H₂₈Cl₂N₂O

MW 359.34

InChIKey SVHPDAAYXWKFOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

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 4.86

logP 4.3607

PSA 23.55

MR 100.297

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.26725

PM7_Total_Energy_ev -3790.93104

PM7_Electronic_Energy_ev -32128.12605

PM7_Dipole_Debye 6.07204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 362.85

PM7_COSMO_Volue_cubic_ang 460.39

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.4795

PM7_Electronigativity_ev 4.4795

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.437254979958703

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

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

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

InChI 1/C18H28Cl2N2O/c1-6-22(7-2)12-17(13(3)4)21(5)18(23)11-14-8-9-15(19)16(20)10-14/h8-10,13,17H,6-7,11-12H2,1-5H3

InChI_3D 1S/C18H28Cl2N2O/c1-6-22(7-2)12-17(13(3)4)21(5)18(23)11-14-8-9-15(19)16(20)10-14/h8-10,13,17H,6-7,11-12H2,1-5H3/t17-/m1/s1

AuxInfo 1/0/N:8,9,10,11,12,14,15,1,2,3,13,16,17,4,5,6,18,7,22,23,19,20,21/E:(1,2)(3,4)(6,7)/rA:51cCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s4s7;s8;s9;;s10s11;s16s17;s7s12s18;s14s15s16;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;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;6.4645,-.2786,0;3.467,1.4578,0;3.826,-3.3728,0;2.4594,-3.7369,0;1.7299,-2.0038,0;1.7328,-.0038,0;5.4645,-.2771,0;3.9657,.5911,0;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;6.4652,.2214,0;6.4637,-.7786,0;6.9645,-.2793,0;3.0336,1.2085,0;3.9003,1.7072,0;3.2176,1.8912,0;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;1.4822,-.4364,0;1.9834,.4289,0;5.4652,.2229,0;5.4637,-.7771,0;4.3991,.8405,0;3.5323,.3417,0;4.3959,-1.3916,0;3.5306,-.8903,0;2.528,-2.6209,0;3.8946,-2.2569,0;

Duplicates CHEMBL110867_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110867_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110867_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110867_p0.sdf

Formula	C₁₈H₂₈Cl₂N₂O
MW	359.34
InChIKey	SVHPDAAYXWKFOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
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	4.86
logP	4.3607
PSA	23.55
MR	100.297
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.26725
PM7_Total_Energy_ev	-3790.93104
PM7_Electronic_Energy_ev	-32128.12605
PM7_Dipole_Debye	6.07204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	362.85
PM7_COSMO_Volue_cubic_ang	460.39
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.4795
PM7_Electronigativity_ev	4.4795
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.437254979958703
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-[(1~{S})-1-(diethylaminomethyl)-2-methyl-propyl]-~{N}-methyl-acetamide
SMILES	c1cc(c(cc1CC(=O)N(C)C(CN(CC)CC)C(C)C)Cl)Cl
Canonical_SMILES	CCN(C[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C(C)C)CC
InChI	1/C18H28Cl2N2O/c1-6-22(7-2)12-17(13(3)4)21(5)18(23)11-14-8-9-15(19)16(20)10-14/h8-10,13,17H,6-7,11-12H2,1-5H3
InChI_3D	1S/C18H28Cl2N2O/c1-6-22(7-2)12-17(13(3)4)21(5)18(23)11-14-8-9-15(19)16(20)10-14/h8-10,13,17H,6-7,11-12H2,1-5H3/t17-/m1/s1
AuxInfo	1/0/N:8,9,10,11,12,14,15,1,2,3,13,16,17,4,5,6,18,7,22,23,19,20,21/E:(1,2)(3,4)(6,7)/rA:51cCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s4s7;s8;s9;;s10s11;s16s17;s7s12s18;s14s15s16;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;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;6.4645,-.2786,0;3.467,1.4578,0;3.826,-3.3728,0;2.4594,-3.7369,0;1.7299,-2.0038,0;1.7328,-.0038,0;5.4645,-.2771,0;3.9657,.5911,0;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;6.4652,.2214,0;6.4637,-.7786,0;6.9645,-.2793,0;3.0336,1.2085,0;3.9003,1.7072,0;3.2176,1.8912,0;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;1.4822,-.4364,0;1.9834,.4289,0;5.4652,.2229,0;5.4637,-.7771,0;4.3991,.8405,0;3.5323,.3417,0;4.3959,-1.3916,0;3.5306,-.8903,0;2.528,-2.6209,0;3.8946,-2.2569,0;
Duplicates	CHEMBL110867_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110867_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110867_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110867_p0.sdf