CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106862_p0 (7279)

Formula C₂₃H₂₈ClN₃O₂

MW 413.95

InChIKey HMRRDGDXTNUCPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.3848

PSA 36.02

MR 127.782

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.51173

PM7_Total_Energy_ev -4618.14763

PM7_Electronic_Energy_ev -39876.07172

PM7_Dipole_Debye 4.9549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 430.44

PM7_COSMO_Volue_cubic_ang 504.54

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -4.4385

PM7_Electronigativity_ev 4.4385

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 2.370957064628716

OPENEYE_Name 2-[4-[(4-chloro-2-methoxy-phenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4OC)Cl)C

Canonical_SMILES COc1cc(Cl)ccc1CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2

InChI 1/C23H28ClN3O2/c1-17-13-18-5-3-4-6-21(18)27(17)23(28)16-26-11-9-25(10-12-26)15-19-7-8-20(24)14-22(19)29-2/h3-8,14,17H,9-13,15-16H2,1-2H3

InChI_3D 1S/C23H28ClN3O2/c1-17-13-18-5-3-4-6-21(18)27(17)23(28)16-26-11-9-25(10-12-26)15-19-7-8-20(24)14-22(19)29-2/h3-8,14,17H,9-13,15-16H2,1-2H3/t17-/m1/s1

AuxInfo 1/0/N:20,21,1,2,3,5,4,6,15,16,17,18,14,7,22,23,19,8,9,12,10,11,13,29,25,26,24,27,28/E:(9,10)(11,12)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8;;;s15;s16;s14;s19;;s9;s13;s10s13s19;s15s16s22;s17s18s23;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;-.4753,8.3978,0;.868,1.5138,0;-1.1479,9.1448,0;-2.4373,7.9839,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-1.7647,7.2369,0;-2.1323,8.9417,0;3.2346,2.9813,0;2.6938,-.3125,0;1.5287,6.172,0;.2395,5.0112,0;2.2013,5.4251,0;.9121,4.2643,0;3.2858,.5023,0;4.0289,1.1715,0;-3.0501,6.076,0;-.118,6.7045,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-2.0723,6.2854,0;-2.8015,9.6848,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.0139,8.5011,0;.868,2.0138,0;-.992,9.6199,0;-2.9261,7.8785,0;3.1268,-.5625,0;2.4904,-.7693,0;1.3406,6.6353,0;1.9525,6.4374,0;-.0686,4.6175,0;-.2015,5.2467,0;2.5084,5.8197,0;2.6437,5.1921,0;1.0976,3.8,0;.4876,4.0001,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-3.1548,6.565,0;-2.9455,5.5871,0;-3.5391,5.9714,0;.2536,7.0391,0;-.4895,6.3699,0;2.1939,3.3898,0;2.937,4.059,0;

Duplicates CHEMBL106862_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106862_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106862_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106862_p0.sdf

Formula	C₂₃H₂₈ClN₃O₂
MW	413.95
InChIKey	HMRRDGDXTNUCPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.3848
PSA	36.02
MR	127.782
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.51173
PM7_Total_Energy_ev	-4618.14763
PM7_Electronic_Energy_ev	-39876.07172
PM7_Dipole_Debye	4.9549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	430.44
PM7_COSMO_Volue_cubic_ang	504.54
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-4.4385
PM7_Electronigativity_ev	4.4385
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	2.370957064628716
OPENEYE_Name	2-[4-[(4-chloro-2-methoxy-phenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4OC)Cl)C
Canonical_SMILES	COc1cc(Cl)ccc1CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2
InChI	1/C23H28ClN3O2/c1-17-13-18-5-3-4-6-21(18)27(17)23(28)16-26-11-9-25(10-12-26)15-19-7-8-20(24)14-22(19)29-2/h3-8,14,17H,9-13,15-16H2,1-2H3
InChI_3D	1S/C23H28ClN3O2/c1-17-13-18-5-3-4-6-21(18)27(17)23(28)16-26-11-9-25(10-12-26)15-19-7-8-20(24)14-22(19)29-2/h3-8,14,17H,9-13,15-16H2,1-2H3/t17-/m1/s1
AuxInfo	1/0/N:20,21,1,2,3,5,4,6,15,16,17,18,14,7,22,23,19,8,9,12,10,11,13,29,25,26,24,27,28/E:(9,10)(11,12)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8;;;s15;s16;s14;s19;;s9;s13;s10s13s19;s15s16s22;s17s18s23;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;-.4753,8.3978,0;.868,1.5138,0;-1.1479,9.1448,0;-2.4373,7.9839,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-1.7647,7.2369,0;-2.1323,8.9417,0;3.2346,2.9813,0;2.6938,-.3125,0;1.5287,6.172,0;.2395,5.0112,0;2.2013,5.4251,0;.9121,4.2643,0;3.2858,.5023,0;4.0289,1.1715,0;-3.0501,6.076,0;-.118,6.7045,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-2.0723,6.2854,0;-2.8015,9.6848,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.0139,8.5011,0;.868,2.0138,0;-.992,9.6199,0;-2.9261,7.8785,0;3.1268,-.5625,0;2.4904,-.7693,0;1.3406,6.6353,0;1.9525,6.4374,0;-.0686,4.6175,0;-.2015,5.2467,0;2.5084,5.8197,0;2.6437,5.1921,0;1.0976,3.8,0;.4876,4.0001,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-3.1548,6.565,0;-2.9455,5.5871,0;-3.5391,5.9714,0;.2536,7.0391,0;-.4895,6.3699,0;2.1939,3.3898,0;2.937,4.059,0;
Duplicates	CHEMBL106862_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106862_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106862_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106862_p0.sdf