CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106917_p0 (7337)

Formula C₂₃H₂₉ClN₄O₃S

MW 477.02

InChIKey HBHUBMJSJZYOOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.3188

PSA 72.55

MR 137.28

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.0573

PM7_Total_Energy_ev -5290.02756

PM7_Electronic_Energy_ev -46319.34453

PM7_Dipole_Debye 7.61148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 471.41

PM7_COSMO_Volue_cubic_ang 554.09

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 2.671626480243874

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

SMILES c1cc(ccc1CN2CCN(CC2)CC(=O)N3c4ccc(cc4CC3)S(=O)(=O)N(C)C)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(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

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

AuxInfo 1/0/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)/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:9.1879,4.4696,0;9.5487,2.7725,0;.868,1.5138,0;0,1.0058,0;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;-2.5974,-.5038,0;-1.7292,-2.0025,0;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;-1.7306,-1.0025,0;2.3337,3.0111,0;-.3641,-1.3666,0;-1.3666,.3641,0;-.8653,-.5013,0;11.8263,4.1436,0;8.8528,4.8407,0;9.3935,2.2972,0;.868,2.0138,0;-.4337,1.2545,0;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;-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;8.0075,2.8206,0;7.7995,3.7988,0;3.877,2.965,0;4.0849,1.9868,0;

Duplicates CHEMBL106917_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106917_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106917_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106917_p0.sdf

Formula	C₂₃H₂₉ClN₄O₃S
MW	477.02
InChIKey	HBHUBMJSJZYOOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.3188
PSA	72.55
MR	137.28
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.0573
PM7_Total_Energy_ev	-5290.02756
PM7_Electronic_Energy_ev	-46319.34453
PM7_Dipole_Debye	7.61148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	471.41
PM7_COSMO_Volue_cubic_ang	554.09
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	2.671626480243874
OPENEYE_Name	1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-~{N},~{N}-dimethyl-indoline-5-sulfonamide
SMILES	c1cc(ccc1CN2CCN(CC2)CC(=O)N3c4ccc(cc4CC3)S(=O)(=O)N(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(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
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
AuxInfo	1/0/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)/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:9.1879,4.4696,0;9.5487,2.7725,0;.868,1.5138,0;0,1.0058,0;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;-2.5974,-.5038,0;-1.7292,-2.0025,0;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;-1.7306,-1.0025,0;2.3337,3.0111,0;-.3641,-1.3666,0;-1.3666,.3641,0;-.8653,-.5013,0;11.8263,4.1436,0;8.8528,4.8407,0;9.3935,2.2972,0;.868,2.0138,0;-.4337,1.2545,0;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;-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;8.0075,2.8206,0;7.7995,3.7988,0;3.877,2.965,0;4.0849,1.9868,0;
Duplicates	CHEMBL106917_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106917_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106917_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106917_p0.sdf