CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105942_s0_p0 (6207)

Formula C₁₉H₂₈Cl₂N₂O

MW 371.35

InChIKey DLIKNFBWOSJTBG-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 8

Unbranched_Chain 2

Chiral_Centers 2

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 -55.08411

PM7_Total_Energy_ev -3913.57646

PM7_Electronic_Energy_ev -33725.09349

PM7_Dipole_Debye 6.22434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 371.27

PM7_COSMO_Volue_cubic_ang 471.91

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 2.46055517630298

OPENEYE_Name 2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{S},2~{R})-2-methyl-1-(pyrrolidin-1-ylmethyl)butyl]acetamide

SMILES c1cc(c(cc1CC(=O)N(C)C(CN2CCCC2)C(C)CC)Cl)Cl

Canonical_SMILES CC[C@H]([C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1)C

InChI 1/C19H28Cl2N2O/c1-4-14(2)18(13-23-9-5-6-10-23)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/c1-4-14(2)18(13-23-9-5-6-10-23)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/t14-,18-/m1/s1

AuxInfo 1/0/N:12,13,14,16,8,9,1,2,10,11,3,15,17,18,4,5,6,19,7,23,24,21,20,22/E:(5,6)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;;;s4s7;s12;;s13s16;s17s18;s10s11s17;s7s14s19;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:4.5017,1.8174,0;5.5017,1.8145,0;4.5016,3.5525,0;3.9991,2.6819,0;6.0042,2.6851,0;5.5067,3.5585,0;1.9991,2.6789,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.5023,3.538,0;-.5038,4.5411,0;1.9964,4.4109,0;2.9991,2.6804,0;-1.5023,3.5395,0;.4993,2.5426,0;-.5023,3.5411,0;.4977,3.5426,0;.5008,1.5426,0;1.4977,3.5441,0;1.5004,1.8121,0;7.0042,2.6822,0;6.0067,4.4246,0;4.2517,1.3843,0;5.7511,1.3812,0;4.2503,3.9847,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.503,4.038,0;-2.5015,3.038,0;-3.0023,3.5372,0;-1.0038,4.5403,0;-.0038,4.5418,0;-.5045,5.0411,0;2.4298,4.1616,0;1.563,4.6603,0;2.2458,4.8443,0;2.9983,3.1804,0;2.9998,2.1804,0;-1.5015,3.0395,0;-1.503,4.0395,0;.9993,2.5434,0;-.0007,2.5418,0;-.5015,3.0411,0;.497,4.0426,0;

Duplicates CHEMBL105942_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105942_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105942_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105942_s0_p0.sdf

Formula	C₁₉H₂₈Cl₂N₂O
MW	371.35
InChIKey	DLIKNFBWOSJTBG-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	8
Unbranched_Chain	2
Chiral_Centers	2
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	-55.08411
PM7_Total_Energy_ev	-3913.57646
PM7_Electronic_Energy_ev	-33725.09349
PM7_Dipole_Debye	6.22434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	371.27
PM7_COSMO_Volue_cubic_ang	471.91
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	2.46055517630298
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{S},2~{R})-2-methyl-1-(pyrrolidin-1-ylmethyl)butyl]acetamide
SMILES	c1cc(c(cc1CC(=O)N(C)C(CN2CCCC2)C(C)CC)Cl)Cl
Canonical_SMILES	CC[C@H]([C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1)C
InChI	1/C19H28Cl2N2O/c1-4-14(2)18(13-23-9-5-6-10-23)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/c1-4-14(2)18(13-23-9-5-6-10-23)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/t14-,18-/m1/s1
AuxInfo	1/0/N:12,13,14,16,8,9,1,2,10,11,3,15,17,18,4,5,6,19,7,23,24,21,20,22/E:(5,6)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;;;s4s7;s12;;s13s16;s17s18;s10s11s17;s7s14s19;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:4.5017,1.8174,0;5.5017,1.8145,0;4.5016,3.5525,0;3.9991,2.6819,0;6.0042,2.6851,0;5.5067,3.5585,0;1.9991,2.6789,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.5023,3.538,0;-.5038,4.5411,0;1.9964,4.4109,0;2.9991,2.6804,0;-1.5023,3.5395,0;.4993,2.5426,0;-.5023,3.5411,0;.4977,3.5426,0;.5008,1.5426,0;1.4977,3.5441,0;1.5004,1.8121,0;7.0042,2.6822,0;6.0067,4.4246,0;4.2517,1.3843,0;5.7511,1.3812,0;4.2503,3.9847,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.503,4.038,0;-2.5015,3.038,0;-3.0023,3.5372,0;-1.0038,4.5403,0;-.0038,4.5418,0;-.5045,5.0411,0;2.4298,4.1616,0;1.563,4.6603,0;2.2458,4.8443,0;2.9983,3.1804,0;2.9998,2.1804,0;-1.5015,3.0395,0;-1.503,4.0395,0;.9993,2.5434,0;-.0007,2.5418,0;-.5015,3.0411,0;.497,4.0426,0;
Duplicates	CHEMBL105942_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105942_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105942_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105942_s0_p0.sdf