CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109205_p0 (9874)

Formula C₁₉H₂₈Cl₂N₂O

MW 371.35

InChIKey BMSLJPQGUMZLNE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

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 4.97

logP 4.4427

PSA 23.55

MR 106.905

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.39096

PM7_Total_Energy_ev -3913.76982

PM7_Electronic_Energy_ev -33719.53257

PM7_Dipole_Debye 6.3789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.346

PM7_COSMO_Area_square_ang 369.57

PM7_COSMO_Volue_cubic_ang 469.18

PM7_Electron_Affinity_ev 0.346

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.4396441324996996

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

SMILES c1cc(c(cc1CC(=O)N(C)C(CN2CCCCC2)C(C)C)Cl)Cl

Canonical_SMILES CC([C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCCC1)C

InChI 1/C19H28Cl2N2O/c1-14(2)18(13-23-9-5-4-6-10-23)22(3)19(24)12-15-7-8-16(20)17(21)11-15/h7-8,11,14,18H,4-6,9-10,12-13H2,1-3H3

InChI_3D 1S/C19H28Cl2N2O/c1-14(2)18(13-23-9-5-4-6-10-23)22(3)19(24)12-15-7-8-16(20)17(21)11-15/h7-8,11,14,18H,4-6,9-10,12-13H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:13,14,15,8,9,10,1,2,11,12,3,16,17,18,4,5,6,19,7,23,24,21,20,22/E:(1,2)(5,6)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;s10;;;;s4s7;;s13s14;s17s18;s11s12s17;s7s15s19;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-4.0013,5.7418,0;-5.0013,5.7461,0;-4.0039,4.0066,0;-3.5,4.8764,0;-5.5052,4.8763,0;-5.009,4.0022,0;-1.5,4.8764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1,5.0104,0;2,4.0104,0;-1.5,3.1444,0;-2.5,4.8764,0;0,3.0104,0;1,4.0104,0;0,4.0104,0;0,2.0104,0;-1,4.0104,0;-1,5.7425,0;-6.5051,4.8807,0;-5.5103,3.1369,0;-3.7506,6.1744,0;-5.25,6.1798,0;-3.7532,3.574,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,5.0104,0;1.5,5.0104,0;1,5.5104,0;2,4.5104,0;2,3.5104,0;2.5,4.0104,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;-2.5,4.3764,0;-2.5,5.3764,0;.5,3.0104,0;-.5,3.0104,0;1,3.5104,0;0,4.5104,0;

Duplicates CHEMBL109205_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109205_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109205_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109205_p0.sdf

Formula	C₁₉H₂₈Cl₂N₂O
MW	371.35
InChIKey	BMSLJPQGUMZLNE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
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	4.97
logP	4.4427
PSA	23.55
MR	106.905
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.39096
PM7_Total_Energy_ev	-3913.76982
PM7_Electronic_Energy_ev	-33719.53257
PM7_Dipole_Debye	6.3789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.346
PM7_COSMO_Area_square_ang	369.57
PM7_COSMO_Volue_cubic_ang	469.18
PM7_Electron_Affinity_ev	0.346
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.4396441324996996
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(1-piperidylmethyl)propyl]acetamide
SMILES	c1cc(c(cc1CC(=O)N(C)C(CN2CCCCC2)C(C)C)Cl)Cl
Canonical_SMILES	CC([C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCCC1)C
InChI	1/C19H28Cl2N2O/c1-14(2)18(13-23-9-5-4-6-10-23)22(3)19(24)12-15-7-8-16(20)17(21)11-15/h7-8,11,14,18H,4-6,9-10,12-13H2,1-3H3
InChI_3D	1S/C19H28Cl2N2O/c1-14(2)18(13-23-9-5-4-6-10-23)22(3)19(24)12-15-7-8-16(20)17(21)11-15/h7-8,11,14,18H,4-6,9-10,12-13H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:13,14,15,8,9,10,1,2,11,12,3,16,17,18,4,5,6,19,7,23,24,21,20,22/E:(1,2)(5,6)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;s10;;;;s4s7;;s13s14;s17s18;s11s12s17;s7s15s19;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-4.0013,5.7418,0;-5.0013,5.7461,0;-4.0039,4.0066,0;-3.5,4.8764,0;-5.5052,4.8763,0;-5.009,4.0022,0;-1.5,4.8764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1,5.0104,0;2,4.0104,0;-1.5,3.1444,0;-2.5,4.8764,0;0,3.0104,0;1,4.0104,0;0,4.0104,0;0,2.0104,0;-1,4.0104,0;-1,5.7425,0;-6.5051,4.8807,0;-5.5103,3.1369,0;-3.7506,6.1744,0;-5.25,6.1798,0;-3.7532,3.574,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,5.0104,0;1.5,5.0104,0;1,5.5104,0;2,4.5104,0;2,3.5104,0;2.5,4.0104,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;-2.5,4.3764,0;-2.5,5.3764,0;.5,3.0104,0;-.5,3.0104,0;1,3.5104,0;0,4.5104,0;
Duplicates	CHEMBL109205_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109205_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109205_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109205_p0.sdf