CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106917_p7 (7338)

Formula C₂₃H₃₀ClN₄O₃S

MW 478.03

InChIKey HBHUBMJSJZYOOE-BUPMFFSHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.533

PSA 73.75

MR 138.243

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.47763

PM7_Total_Energy_ev -5297.30336

PM7_Electronic_Energy_ev -45969.549

PM7_Dipole_Debye 13.52593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.123

PM7_LUMO_Energy_ev -3.976

PM7_COSMO_Area_square_ang 476.81

PM7_COSMO_Volue_cubic_ang 554.59

PM7_Electron_Affinity_ev 3.976

PM7_Ionization_Energy_ev 11.123

PM7_Energy_Gap_ev 7.147

PM7_Global_Hardness_ev 3.5735

PM7_Global_Softness_ev 0.2798376941374003

PM7_Chemical_Potential_ev -7.5495

PM7_Electronigativity_ev 7.5495

PM7_Back_Donation_Energy_ev -0.893375

PM7_Electrophilicity_ev 7.974667727717923

OPENEYE_Name 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]-~{N},~{N}-dimethyl-indoline-5-sulfonamide

SMILES c1cc(ccc1CN2CC[NH+](CC2)CC(=O)N3c4ccc(cc4CC3)S(=O)(=O)N(C)C)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N(C)C

InChI 1/C23H29ClN4O3S/c1-25(2)32(30,31)21-7-8-22-19(15-21)9-10-28(22)23(29)17-27-13-11-26(12-14-27)16-18-3-5-20(24)6-4-18/h3-8,15H,9-14,16-17H2,1-2H3/p+1/fC23H30ClN4O3S/h27H/q+1

InChI_3D 1S/C23H29ClN4O3S/c1-25(2)32(30,31)21-7-8-22-19(15-21)9-10-28(22)23(29)17-27-13-11-26(12-14-27)16-18-3-5-20(24)6-4-18/h3-8,15H,9-14,16-17H2,1-2H3/p+1

AuxInfo 1/1/N:20,21,1,2,5,6,4,3,14,15,16,17,18,19,7,22,23,9,8,12,11,10,13,32,27,25,26,24,28,29,30,31/E:(1,2)(3,4)(5,6)(11,12)(13,14)(30,31)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;s14;;;s16;s17;;;s9;s13;s10s13s15;s16s17s22;s18s19s23;s20s21;d13;;;s11s27d29d30;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;s21;s22;s22;s23;s23;s26;/rC:10.0774,1.4811,0;9.26,-.0493,0;.868,1.5138,0;0,1.0058,0;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;-2.5974,-.5038,0;-1.7292,-2.0025,0;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;-1.7306,-1.0025,0;2.3337,3.0111,0;-.3641,-1.3666,0;-1.3666,.3641,0;-.8653,-.5013,0;11.8852,-.4681,0;10.0602,1.9808,0;8.8351,-.3128,0;.868,2.0138,0;-.4337,1.2545,0;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;-2.8467,-.9371,0;-2.348,-.0704,0;-3.0307,-.2544,0;-2.2292,-2.0032,0;-1.7284,-2.5025,0;-1.2292,-2.0018,0;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 CHEMBL106917_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106917_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106917_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106917_p7.sdf

Formula	C₂₃H₃₀ClN₄O₃S
MW	478.03
InChIKey	HBHUBMJSJZYOOE-BUPMFFSHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.533
PSA	73.75
MR	138.243
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.47763
PM7_Total_Energy_ev	-5297.30336
PM7_Electronic_Energy_ev	-45969.549
PM7_Dipole_Debye	13.52593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.123
PM7_LUMO_Energy_ev	-3.976
PM7_COSMO_Area_square_ang	476.81
PM7_COSMO_Volue_cubic_ang	554.59
PM7_Electron_Affinity_ev	3.976
PM7_Ionization_Energy_ev	11.123
PM7_Energy_Gap_ev	7.147
PM7_Global_Hardness_ev	3.5735
PM7_Global_Softness_ev	0.2798376941374003
PM7_Chemical_Potential_ev	-7.5495
PM7_Electronigativity_ev	7.5495
PM7_Back_Donation_Energy_ev	-0.893375
PM7_Electrophilicity_ev	7.974667727717923
OPENEYE_Name	1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]-~{N},~{N}-dimethyl-indoline-5-sulfonamide
SMILES	c1cc(ccc1CN2CC[NH+](CC2)CC(=O)N3c4ccc(cc4CC3)S(=O)(=O)N(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N(C)C
InChI	1/C23H29ClN4O3S/c1-25(2)32(30,31)21-7-8-22-19(15-21)9-10-28(22)23(29)17-27-13-11-26(12-14-27)16-18-3-5-20(24)6-4-18/h3-8,15H,9-14,16-17H2,1-2H3/p+1/fC23H30ClN4O3S/h27H/q+1
InChI_3D	1S/C23H29ClN4O3S/c1-25(2)32(30,31)21-7-8-22-19(15-21)9-10-28(22)23(29)17-27-13-11-26(12-14-27)16-18-3-5-20(24)6-4-18/h3-8,15H,9-14,16-17H2,1-2H3/p+1
AuxInfo	1/1/N:20,21,1,2,5,6,4,3,14,15,16,17,18,19,7,22,23,9,8,12,11,10,13,32,27,25,26,24,28,29,30,31/E:(1,2)(3,4)(5,6)(11,12)(13,14)(30,31)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;s14;;;s16;s17;;;s9;s13;s10s13s15;s16s17s22;s18s19s23;s20s21;d13;;;s11s27d29d30;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;s21;s22;s22;s23;s23;s26;/rC:10.0774,1.4811,0;9.26,-.0493,0;.868,1.5138,0;0,1.0058,0;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;-2.5974,-.5038,0;-1.7292,-2.0025,0;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;-1.7306,-1.0025,0;2.3337,3.0111,0;-.3641,-1.3666,0;-1.3666,.3641,0;-.8653,-.5013,0;11.8852,-.4681,0;10.0602,1.9808,0;8.8351,-.3128,0;.868,2.0138,0;-.4337,1.2545,0;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;-2.8467,-.9371,0;-2.348,-.0704,0;-3.0307,-.2544,0;-2.2292,-2.0032,0;-1.7284,-2.5025,0;-1.2292,-2.0018,0;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	CHEMBL106917_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106917_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106917_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106917_p7.sdf