CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108998_s0_p0 (9639)

Formula C₂₂H₂₆Cl₂N₂O₂

MW 421.37

InChIKey LISIIQJRTQSYKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.7779

PSA 32.78

MR 118.656

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.06797

PM7_Total_Energy_ev -4549.24212

PM7_Electronic_Energy_ev -38685.14483

PM7_Dipole_Debye 6.28084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 429.15

PM7_COSMO_Volue_cubic_ang 506.28

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 2.4955958775029448

OPENEYE_Name 2-(3,4-dichlorophenyl)-~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-~{N}-methyl-acetamide

SMILES c1cc(ccc1C(CN2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C)OC

Canonical_SMILES COc1ccc(cc1)[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1

InChI 1/C22H26Cl2N2O2/c1-25(22(27)14-16-5-10-19(23)20(24)13-16)21(15-26-11-3-4-12-26)17-6-8-18(28-2)9-7-17/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3

InChI_3D 1S/C22H26Cl2N2O2/c1-25(22(27)14-16-5-10-19(23)20(24)13-16)21(15-26-11-3-4-12-26)17-6-8-18(28-2)9-7-17/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3/t21-/m0/s1

AuxInfo 1/0/N:18,19,14,15,3,1,2,4,5,6,16,17,7,20,21,9,8,10,11,12,22,13,27,28,24,23,25,26/E:(3,4)(6,7)(8,9)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;s14;s14;s15;;;s9s13;;s8s21;s16s17s21;s13s18s22;d13;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:2.7439,4.4135,0;2.7466,2.6785,0;-3.5062,5.2678,0;3.7491,4.4151,0;3.7518,2.6801,0;-4.5062,5.2707,0;-3.5061,3.5327,0;2.2477,3.5453,0;-3.0036,4.4033,0;4.2581,3.5483,0;-5.0087,4.4001,0;-4.5112,3.5267,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.0009,2.6743,0;5.7568,4.4167,0;-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;5.2581,3.5499,0;-6.0087,4.403,0;-5.0112,2.6606,0;2.4926,4.8458,0;2.4966,2.2455,0;-3.2562,5.7009,0;3.9972,4.8492,0;4.0011,2.2467,0;-4.7556,5.704,0;-3.2548,3.1005,0;.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;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;5.3234,4.666,0;6.1902,4.1673,0;6.0062,4.8501,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;.497,4.0426,0;

Duplicates CHEMBL108998_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108998_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108998_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108998_s0_p0.sdf

Formula	C₂₂H₂₆Cl₂N₂O₂
MW	421.37
InChIKey	LISIIQJRTQSYKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.7779
PSA	32.78
MR	118.656
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.06797
PM7_Total_Energy_ev	-4549.24212
PM7_Electronic_Energy_ev	-38685.14483
PM7_Dipole_Debye	6.28084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	429.15
PM7_COSMO_Volue_cubic_ang	506.28
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	2.4955958775029448
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-~{N}-methyl-acetamide
SMILES	c1cc(ccc1C(CN2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1
InChI	1/C22H26Cl2N2O2/c1-25(22(27)14-16-5-10-19(23)20(24)13-16)21(15-26-11-3-4-12-26)17-6-8-18(28-2)9-7-17/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3
InChI_3D	1S/C22H26Cl2N2O2/c1-25(22(27)14-16-5-10-19(23)20(24)13-16)21(15-26-11-3-4-12-26)17-6-8-18(28-2)9-7-17/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3/t21-/m0/s1
AuxInfo	1/0/N:18,19,14,15,3,1,2,4,5,6,16,17,7,20,21,9,8,10,11,12,22,13,27,28,24,23,25,26/E:(3,4)(6,7)(8,9)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;s14;s14;s15;;;s9s13;;s8s21;s16s17s21;s13s18s22;d13;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:2.7439,4.4135,0;2.7466,2.6785,0;-3.5062,5.2678,0;3.7491,4.4151,0;3.7518,2.6801,0;-4.5062,5.2707,0;-3.5061,3.5327,0;2.2477,3.5453,0;-3.0036,4.4033,0;4.2581,3.5483,0;-5.0087,4.4001,0;-4.5112,3.5267,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.0009,2.6743,0;5.7568,4.4167,0;-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;5.2581,3.5499,0;-6.0087,4.403,0;-5.0112,2.6606,0;2.4926,4.8458,0;2.4966,2.2455,0;-3.2562,5.7009,0;3.9972,4.8492,0;4.0011,2.2467,0;-4.7556,5.704,0;-3.2548,3.1005,0;.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;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;5.3234,4.666,0;6.1902,4.1673,0;6.0062,4.8501,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;.497,4.0426,0;
Duplicates	CHEMBL108998_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108998_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108998_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108998_s0_p0.sdf