CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108344_p0 (8906)

Formula C₂₁H₂₂Cl₂N₂O

MW 389.32

InChIKey AHJJCDWRBWUNDK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

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 4.78

logP 4.5453

PSA 23.55

MR 111.69

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.49977

PM7_Total_Energy_ev -4076.52186

PM7_Electronic_Energy_ev -34176.76634

PM7_Dipole_Debye 5.99185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 378.19

PM7_COSMO_Volue_cubic_ang 466.48

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -4.504

PM7_Electronigativity_ev 4.504

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 2.4429210019267824

OPENEYE_Name 2-(3,4-dichlorophenyl)-~{N}-[(1~{S})-2-(2,5-dihydropyrrol-1-yl)-1-phenyl-ethyl]-~{N}-methyl-acetamide

SMILES c1ccc(cc1)C(CN2CC=CC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C

Canonical_SMILES O=C(N([C@@H](c1ccccc1)CN1CC=CC1)C)Cc1ccc(c(c1)Cl)Cl

InChI 1/C21H22Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-10,13,20H,11-12,14-15H2,1H3

InChI_3D 1S/C21H22Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-10,13,20H,11-12,14-15H2,1H3/t20-/m1/s1

AuxInfo 1/0/N:18,1,2,3,13,14,4,5,6,7,16,17,8,19,20,10,9,11,12,21,15,25,26,23,22,24/E:(3,4)(5,6)(7,8)(11,12)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;d13;;s13;s14;;s10s15;;s9s20;s16s17s20;s15s18s21;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:4.2581,3.5483,0;3.7593,4.4151,0;3.762,2.6801,0;2.7541,4.4135,0;2.7568,2.6786,0;-3.5062,5.2678,0;-4.5062,5.2707,0;-3.5061,3.5327,0;2.2477,3.5453,0;-3.0036,4.4033,0;-5.0087,4.4001,0;-4.5112,3.5267,0;;1.0015,0,0;-1.0036,4.4063,0;-.3065,.9518,0;1.3133,.9518,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.0087,4.403,0;-5.0112,2.6606,0;4.7581,3.5491,0;4.0093,4.8481,0;4.0133,2.2478,0;2.5047,4.8469,0;2.5087,2.2444,0;-3.2562,5.7009,0;-4.7556,5.704,0;-3.2548,3.1005,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;.497,4.0426,0;

Duplicates CHEMBL108344_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108344_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108344_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108344_p0.sdf

Formula	C₂₁H₂₂Cl₂N₂O
MW	389.32
InChIKey	AHJJCDWRBWUNDK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
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	4.78
logP	4.5453
PSA	23.55
MR	111.69
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.49977
PM7_Total_Energy_ev	-4076.52186
PM7_Electronic_Energy_ev	-34176.76634
PM7_Dipole_Debye	5.99185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	378.19
PM7_COSMO_Volue_cubic_ang	466.48
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-4.504
PM7_Electronigativity_ev	4.504
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	2.4429210019267824
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-[(1~{S})-2-(2,5-dihydropyrrol-1-yl)-1-phenyl-ethyl]-~{N}-methyl-acetamide
SMILES	c1ccc(cc1)C(CN2CC=CC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C
Canonical_SMILES	O=C(N([C@@H](c1ccccc1)CN1CC=CC1)C)Cc1ccc(c(c1)Cl)Cl
InChI	1/C21H22Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-10,13,20H,11-12,14-15H2,1H3
InChI_3D	1S/C21H22Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-10,13,20H,11-12,14-15H2,1H3/t20-/m1/s1
AuxInfo	1/0/N:18,1,2,3,13,14,4,5,6,7,16,17,8,19,20,10,9,11,12,21,15,25,26,23,22,24/E:(3,4)(5,6)(7,8)(11,12)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;d13;;s13;s14;;s10s15;;s9s20;s16s17s20;s15s18s21;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:4.2581,3.5483,0;3.7593,4.4151,0;3.762,2.6801,0;2.7541,4.4135,0;2.7568,2.6786,0;-3.5062,5.2678,0;-4.5062,5.2707,0;-3.5061,3.5327,0;2.2477,3.5453,0;-3.0036,4.4033,0;-5.0087,4.4001,0;-4.5112,3.5267,0;;1.0015,0,0;-1.0036,4.4063,0;-.3065,.9518,0;1.3133,.9518,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.0087,4.403,0;-5.0112,2.6606,0;4.7581,3.5491,0;4.0093,4.8481,0;4.0133,2.2478,0;2.5047,4.8469,0;2.5087,2.2444,0;-3.2562,5.7009,0;-4.7556,5.704,0;-3.2548,3.1005,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;.497,4.0426,0;
Duplicates	CHEMBL108344_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108344_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108344_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108344_p0.sdf