CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110599_s0_p7 (11458)

Formula C₂₃H₂₉Cl₂N₂O₃

MW 452.4

InChIKey MIEABZLLQOLZQW-CKUILKKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 5.0007

PSA 43.21

MR 126.111

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.8765

PM7_Total_Energy_ev -5002.08505

PM7_Electronic_Energy_ev -45025.75232

PM7_Dipole_Debye 16.80091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.567

PM7_LUMO_Energy_ev -2.88

PM7_COSMO_Area_square_ang 453.32

PM7_COSMO_Volue_cubic_ang 535.38

PM7_Electron_Affinity_ev 2.88

PM7_Ionization_Energy_ev 11.567

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -7.2235

PM7_Electronigativity_ev 7.2235

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 6.006556032001842

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

SMILES c1cc(cc(c1C(C[NH+]2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C)OC)OC

Canonical_SMILES COc1ccc(c(c1)OC)[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C[NH+]1CCCC1

InChI 1/C23H28Cl2N2O3/c1-26(23(28)13-16-6-9-19(24)20(25)12-16)21(15-27-10-4-5-11-27)18-8-7-17(29-2)14-22(18)30-3/h6-9,12,14,21H,4-5,10-11,13,15H2,1-3H3/p+1/fC23H29Cl2N2O3/h27H/q+1

InChI_3D 1S/C23H28Cl2N2O3/c1-26(23(28)13-16-6-9-19(24)20(25)12-16)21(15-27-10-4-5-11-27)18-8-7-17(29-2)14-22(18)30-3/h6-9,12,14,21H,4-5,10-11,13,15H2,1-3H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:18,19,20,14,15,2,3,1,4,16,17,5,21,6,22,7,9,8,11,12,23,10,13,29,30,25,24,26,27,28/E:(4,5)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1;s3d6;s6d8;s4;s5d11;;;s14;s14;s15;;;;s7s13;;s8s22;s16s17s22;s13s18s23;d13;s9s19;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-1.7031,5.2797,0;.4627,7.5502,0;-2.3738,6.0215,0;1.2015,8.2242,0;1.6284,6.265,0;-3.6641,4.8614,0;.6713,6.5722,0;-2.0145,4.3239,0;-3.3528,5.8171,0;-2.9966,4.1099,0;2.1586,7.917,0;2.3769,6.9359,0;-.8121,5.2307,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.3497,3.946,0;-3.7091,7.5121,0;-2.8701,1.7023,0;-.0704,5.9014,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;-1.7638,5.5376,0;-4.0202,6.5618,0;-3.5387,2.446,0;2.8973,8.591,0;3.3291,6.6303,0;-1.2141,5.384,0;-.0134,7.703,0;-2.2189,6.4969,0;1.095,8.7127,0;1.7327,5.776,0;-4.1536,4.7593,0;.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;.5032,4.4219,0;.1962,3.4702,0;.8255,3.7926,0;-3.2339,7.3566,0;-4.1843,7.6677,0;-3.5535,7.9873,0;-3.2419,1.3681,0;-2.5358,1.3305,0;-2.4983,2.0366,0;.265,5.5306,0;-.4058,6.2723,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;.835,1.9145,0;

Duplicates CHEMBL110599_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110599_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110599_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110599_s0_p7.sdf

Formula	C₂₃H₂₉Cl₂N₂O₃
MW	452.4
InChIKey	MIEABZLLQOLZQW-CKUILKKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	5.0007
PSA	43.21
MR	126.111
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.8765
PM7_Total_Energy_ev	-5002.08505
PM7_Electronic_Energy_ev	-45025.75232
PM7_Dipole_Debye	16.80091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.567
PM7_LUMO_Energy_ev	-2.88
PM7_COSMO_Area_square_ang	453.32
PM7_COSMO_Volue_cubic_ang	535.38
PM7_Electron_Affinity_ev	2.88
PM7_Ionization_Energy_ev	11.567
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-7.2235
PM7_Electronigativity_ev	7.2235
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	6.006556032001842
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-[(1~{R})-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-~{N}-methyl-acetamide
SMILES	c1cc(cc(c1C(C[NH+]2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C)OC)OC
Canonical_SMILES	COc1ccc(c(c1)OC)[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C[NH+]1CCCC1
InChI	1/C23H28Cl2N2O3/c1-26(23(28)13-16-6-9-19(24)20(25)12-16)21(15-27-10-4-5-11-27)18-8-7-17(29-2)14-22(18)30-3/h6-9,12,14,21H,4-5,10-11,13,15H2,1-3H3/p+1/fC23H29Cl2N2O3/h27H/q+1
InChI_3D	1S/C23H28Cl2N2O3/c1-26(23(28)13-16-6-9-19(24)20(25)12-16)21(15-27-10-4-5-11-27)18-8-7-17(29-2)14-22(18)30-3/h6-9,12,14,21H,4-5,10-11,13,15H2,1-3H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:18,19,20,14,15,2,3,1,4,16,17,5,21,6,22,7,9,8,11,12,23,10,13,29,30,25,24,26,27,28/E:(4,5)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1;s3d6;s6d8;s4;s5d11;;;s14;s14;s15;;;;s7s13;;s8s22;s16s17s22;s13s18s23;d13;s9s19;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-1.7031,5.2797,0;.4627,7.5502,0;-2.3738,6.0215,0;1.2015,8.2242,0;1.6284,6.265,0;-3.6641,4.8614,0;.6713,6.5722,0;-2.0145,4.3239,0;-3.3528,5.8171,0;-2.9966,4.1099,0;2.1586,7.917,0;2.3769,6.9359,0;-.8121,5.2307,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.3497,3.946,0;-3.7091,7.5121,0;-2.8701,1.7023,0;-.0704,5.9014,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;-1.7638,5.5376,0;-4.0202,6.5618,0;-3.5387,2.446,0;2.8973,8.591,0;3.3291,6.6303,0;-1.2141,5.384,0;-.0134,7.703,0;-2.2189,6.4969,0;1.095,8.7127,0;1.7327,5.776,0;-4.1536,4.7593,0;.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;.5032,4.4219,0;.1962,3.4702,0;.8255,3.7926,0;-3.2339,7.3566,0;-4.1843,7.6677,0;-3.5535,7.9873,0;-3.2419,1.3681,0;-2.5358,1.3305,0;-2.4983,2.0366,0;.265,5.5306,0;-.4058,6.2723,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;.835,1.9145,0;
Duplicates	CHEMBL110599_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110599_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110599_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110599_s0_p7.sdf