CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110599_s0_p0 (11457)

Formula C₂₃H₂₈Cl₂N₂O₃

MW 451.39

InChIKey MIEABZLLQOLZQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 4.7865

PSA 42.01

MR 125.148

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.91269

PM7_Total_Energy_ev -4994.15919

PM7_Electronic_Energy_ev -44454.3059

PM7_Dipole_Debye 10.48176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 440.9

PM7_COSMO_Volue_cubic_ang 537.18

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.381550755875753

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

SMILES c1cc(cc(c1C(CN2CCCC2)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)CN1CCCC1

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

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/t21-/m0/s1

AuxInfo 1/0/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)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.9991,2.6729,0;-3.5062,5.2678,0;2.9991,2.6744,0;-4.5062,5.2707,0;-3.5061,3.5327,0;3.0015,4.4095,0;-3.0036,4.4033,0;1.4977,3.5441,0;3.5029,3.5382,0;1.9964,4.4169,0;-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;5.0054,4.4,0;1.9989,6.1489,0;-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;4.5029,3.5354,0;1.4976,5.2836,0;-6.0087,4.403,0;-5.0112,2.6606,0;1.7491,2.2399,0;-3.2562,5.7009,0;3.2485,2.241,0;-4.7556,5.704,0;-3.2548,3.1005,0;3.2534,4.8414,0;.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;4.5731,4.6512,0;5.4377,4.1487,0;5.2566,4.8323,0;1.5662,6.3995,0;2.2495,6.5816,0;2.4315,5.8983,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;.497,4.0426,0;

Duplicates CHEMBL110599_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110599_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110599_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110599_s0_p0.sdf

Formula	C₂₃H₂₈Cl₂N₂O₃
MW	451.39
InChIKey	MIEABZLLQOLZQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	4.7865
PSA	42.01
MR	125.148
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.91269
PM7_Total_Energy_ev	-4994.15919
PM7_Electronic_Energy_ev	-44454.3059
PM7_Dipole_Debye	10.48176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	440.9
PM7_COSMO_Volue_cubic_ang	537.18
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.381550755875753
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-[(1~{R})-1-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-~{N}-methyl-acetamide
SMILES	c1cc(cc(c1C(CN2CCCC2)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)CN1CCCC1
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
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/t21-/m0/s1
AuxInfo	1/0/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)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.9991,2.6729,0;-3.5062,5.2678,0;2.9991,2.6744,0;-4.5062,5.2707,0;-3.5061,3.5327,0;3.0015,4.4095,0;-3.0036,4.4033,0;1.4977,3.5441,0;3.5029,3.5382,0;1.9964,4.4169,0;-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;5.0054,4.4,0;1.9989,6.1489,0;-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;4.5029,3.5354,0;1.4976,5.2836,0;-6.0087,4.403,0;-5.0112,2.6606,0;1.7491,2.2399,0;-3.2562,5.7009,0;3.2485,2.241,0;-4.7556,5.704,0;-3.2548,3.1005,0;3.2534,4.8414,0;.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;4.5731,4.6512,0;5.4377,4.1487,0;5.2566,4.8323,0;1.5662,6.3995,0;2.2495,6.5816,0;2.4315,5.8983,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;.497,4.0426,0;
Duplicates	CHEMBL110599_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110599_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110599_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110599_s0_p0.sdf