CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106998_p0 (7431)

Formula C₂₂H₂₆ClN₃O

MW 383.92

InChIKey IMIITABQEXKZPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.2961

PSA 26.79

MR 121.449

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.17649

PM7_Total_Energy_ev -4173.46351

PM7_Electronic_Energy_ev -34571.68993

PM7_Dipole_Debye 3.30061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 410.04

PM7_COSMO_Volue_cubic_ang 466.83

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 8.199

PM7_Global_Hardness_ev 4.0995

PM7_Global_Softness_ev 0.24393218685205512

PM7_Chemical_Potential_ev -4.3235

PM7_Electronigativity_ev 4.3235

PM7_Back_Donation_Energy_ev -1.024875

PM7_Electrophilicity_ev 2.2798697707037445

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(5-methylindolin-1-yl)ethanone

SMILES c1cc2c(cc1C)CCN2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCc2c1ccc(c2)C

InChI 1/C22H26ClN3O/c1-17-2-7-21-19(14-17)8-9-26(21)22(27)16-25-12-10-24(11-13-25)15-18-3-5-20(23)6-4-18/h2-7,14H,8-13,15-16H2,1H3

InChI_3D 1S/C22H26ClN3O/c1-17-2-7-21-19(14-17)8-9-26(21)22(27)16-25-12-10-24(11-13-25)15-18-3-5-20(23)6-4-18/h2-7,14H,8-13,15-16H2,1H3

AuxInfo 1/0/N:20,1,2,3,5,6,4,14,15,16,17,18,19,7,21,22,10,9,8,12,11,13,27,24,25,23,26/E:(3,4)(5,6)(10,11)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7;s4d8;s5d6;;s8;s14;;;s16;s17;s10;s9;s13;s11s13s15;s16s17s21;s18s19s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:0,1.0058,0;9.1879,4.4696,0;9.5487,2.7725,0;.868,1.5138,0;10.1711,4.6786,0;10.5319,2.9815,0;.868,-.4978,0;1.736,-.0012,0;8.8817,3.5176,0;;1.736,1.0058,0;10.8481,3.9356,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.619,2.1499,0;6.2583,3.8468,0;5.6359,1.9409,0;5.2752,3.6378,0;-.8653,-.5013,0;7.9035,3.3097,0;3.981,2.4759,0;2.6938,1.3169,0;6.9254,3.1018,0;4.9591,2.6838,0;2.3337,3.0111,0;11.8263,4.1436,0;-.4337,1.2545,0;8.8528,4.8407,0;9.3935,2.2972,0;.868,2.0138,0;10.3242,5.1546,0;10.8654,2.609,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.1143,2.0812,0;6.6369,1.6502,0;6.0714,4.3105,0;6.6828,4.1109,0;5.8241,1.4777,0;5.2129,1.6743,0;4.7803,3.7093,0;5.2587,4.1375,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.0075,2.8206,0;7.7995,3.7988,0;3.877,2.965,0;4.0849,1.9868,0;

Duplicates CHEMBL106998_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106998_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106998_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106998_p0.sdf

Formula	C₂₂H₂₆ClN₃O
MW	383.92
InChIKey	IMIITABQEXKZPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.2961
PSA	26.79
MR	121.449
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.17649
PM7_Total_Energy_ev	-4173.46351
PM7_Electronic_Energy_ev	-34571.68993
PM7_Dipole_Debye	3.30061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	410.04
PM7_COSMO_Volue_cubic_ang	466.83
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	8.199
PM7_Global_Hardness_ev	4.0995
PM7_Global_Softness_ev	0.24393218685205512
PM7_Chemical_Potential_ev	-4.3235
PM7_Electronigativity_ev	4.3235
PM7_Back_Donation_Energy_ev	-1.024875
PM7_Electrophilicity_ev	2.2798697707037445
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(5-methylindolin-1-yl)ethanone
SMILES	c1cc2c(cc1C)CCN2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCc2c1ccc(c2)C
InChI	1/C22H26ClN3O/c1-17-2-7-21-19(14-17)8-9-26(21)22(27)16-25-12-10-24(11-13-25)15-18-3-5-20(23)6-4-18/h2-7,14H,8-13,15-16H2,1H3
InChI_3D	1S/C22H26ClN3O/c1-17-2-7-21-19(14-17)8-9-26(21)22(27)16-25-12-10-24(11-13-25)15-18-3-5-20(23)6-4-18/h2-7,14H,8-13,15-16H2,1H3
AuxInfo	1/0/N:20,1,2,3,5,6,4,14,15,16,17,18,19,7,21,22,10,9,8,12,11,13,27,24,25,23,26/E:(3,4)(5,6)(10,11)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7;s4d8;s5d6;;s8;s14;;;s16;s17;s10;s9;s13;s11s13s15;s16s17s21;s18s19s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:0,1.0058,0;9.1879,4.4696,0;9.5487,2.7725,0;.868,1.5138,0;10.1711,4.6786,0;10.5319,2.9815,0;.868,-.4978,0;1.736,-.0012,0;8.8817,3.5176,0;;1.736,1.0058,0;10.8481,3.9356,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.619,2.1499,0;6.2583,3.8468,0;5.6359,1.9409,0;5.2752,3.6378,0;-.8653,-.5013,0;7.9035,3.3097,0;3.981,2.4759,0;2.6938,1.3169,0;6.9254,3.1018,0;4.9591,2.6838,0;2.3337,3.0111,0;11.8263,4.1436,0;-.4337,1.2545,0;8.8528,4.8407,0;9.3935,2.2972,0;.868,2.0138,0;10.3242,5.1546,0;10.8654,2.609,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.1143,2.0812,0;6.6369,1.6502,0;6.0714,4.3105,0;6.6828,4.1109,0;5.8241,1.4777,0;5.2129,1.6743,0;4.7803,3.7093,0;5.2587,4.1375,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.0075,2.8206,0;7.7995,3.7988,0;3.877,2.965,0;4.0849,1.9868,0;
Duplicates	CHEMBL106998_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106998_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106998_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106998_p0.sdf