CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106998_p7 (7432)

Formula C₂₂H₂₇ClN₃O

MW 384.93

InChIKey IMIITABQEXKZPN-RRHALNLFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.5103

PSA 27.99

MR 122.412

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.66968

PM7_Total_Energy_ev -4180.95369

PM7_Electronic_Energy_ev -34502.18003

PM7_Dipole_Debye 10.17293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.29

PM7_LUMO_Energy_ev -3.775

PM7_COSMO_Area_square_ang 415.35

PM7_COSMO_Volue_cubic_ang 471.59

PM7_Electron_Affinity_ev 3.775

PM7_Ionization_Energy_ev 11.29

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -7.5325

PM7_Electronigativity_ev 7.5325

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 7.550040751829674

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

SMILES c1cc2c(cc1C)CCN2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](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/p+1/fC22H27ClN3O/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:0,1.0058,0;10.0774,1.4811,0;9.26,-.0493,0;.868,1.5138,0;10.9641,1.0075,0;10.1466,-.5229,0;.868,-.4978,0;1.736,-.0012,0;9.2299,.9503,0;;1.736,1.0058,0;11.0032,.0031,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.6182,1.362,0;7.4356,2.8922,0;5.7317,1.8355,0;6.549,3.3657,0;-.8653,-.5013,0;8.3478,1.4215,0;3.981,2.4759,0;2.6938,1.3169,0;7.4658,1.8926,0;5.6927,2.8398,0;2.3337,3.0111,0;11.8852,-.4681,0;-.4337,1.2545,0;10.0602,1.9808,0;8.8351,-.3128,0;.868,2.0138,0;11.3878,1.2729,0;10.1616,-1.0227,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;6.9527,.9904,0;6.31,.9683,0;7.5914,3.3672,0;7.9304,2.8207,0;5.5772,1.36,0;5.2364,1.9042,0;6.2166,3.7392,0;6.8584,3.7585,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.1123,.9804,0;8.5834,1.8625,0;3.877,2.965,0;4.0849,1.9868,0;5.5072,3.3041,0;

Duplicates CHEMBL106998_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106998_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106998_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106998_p7.sdf

Formula	C₂₂H₂₇ClN₃O
MW	384.93
InChIKey	IMIITABQEXKZPN-RRHALNLFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.5103
PSA	27.99
MR	122.412
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.66968
PM7_Total_Energy_ev	-4180.95369
PM7_Electronic_Energy_ev	-34502.18003
PM7_Dipole_Debye	10.17293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.29
PM7_LUMO_Energy_ev	-3.775
PM7_COSMO_Area_square_ang	415.35
PM7_COSMO_Volue_cubic_ang	471.59
PM7_Electron_Affinity_ev	3.775
PM7_Ionization_Energy_ev	11.29
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-7.5325
PM7_Electronigativity_ev	7.5325
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	7.550040751829674
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-(5-methylindolin-1-yl)ethanone
SMILES	c1cc2c(cc1C)CCN2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](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/p+1/fC22H27ClN3O/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:0,1.0058,0;10.0774,1.4811,0;9.26,-.0493,0;.868,1.5138,0;10.9641,1.0075,0;10.1466,-.5229,0;.868,-.4978,0;1.736,-.0012,0;9.2299,.9503,0;;1.736,1.0058,0;11.0032,.0031,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.6182,1.362,0;7.4356,2.8922,0;5.7317,1.8355,0;6.549,3.3657,0;-.8653,-.5013,0;8.3478,1.4215,0;3.981,2.4759,0;2.6938,1.3169,0;7.4658,1.8926,0;5.6927,2.8398,0;2.3337,3.0111,0;11.8852,-.4681,0;-.4337,1.2545,0;10.0602,1.9808,0;8.8351,-.3128,0;.868,2.0138,0;11.3878,1.2729,0;10.1616,-1.0227,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;6.9527,.9904,0;6.31,.9683,0;7.5914,3.3672,0;7.9304,2.8207,0;5.5772,1.36,0;5.2364,1.9042,0;6.2166,3.7392,0;6.8584,3.7585,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.1123,.9804,0;8.5834,1.8625,0;3.877,2.965,0;4.0849,1.9868,0;5.5072,3.3041,0;
Duplicates	CHEMBL106998_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106998_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106998_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106998_p7.sdf