CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106007_p0 (6293)

Formula C₂₂H₂₆ClN₃OS

MW 415.98

InChIKey LZYZLDMCQNWMSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

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 3.65

logP 3.9274

PSA 52.09

MR 128.045

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.58843

PM7_Total_Energy_ev -4349.8733

PM7_Electronic_Energy_ev -36729.01755

PM7_Dipole_Debye 4.40776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.34

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 422.64

PM7_COSMO_Volue_cubic_ang 494.8

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 8.34

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -4.276

PM7_Electronigativity_ev 4.276

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 2.249529527559055

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4-dihydro-2~{H}-1,5-benzothiazepin-5-yl)ethanone

SMILES c1ccc2c(c1)N(CCCS2)C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCCSc2c1cccc2

InChI 1/C22H26ClN3OS/c23-19-8-6-18(7-9-19)16-24-11-13-25(14-12-24)17-22(27)26-10-3-15-28-21-5-2-1-4-20(21)26/h1-2,4-9H,3,10-17H2

InChI_3D 1S/C22H26ClN3OS/c23-19-8-6-18(7-9-19)16-24-11-13-25(14-12-24)17-22(27)26-10-3-15-28-21-5-2-1-4-20(21)26/h1-2,4-9H,3,10-17H2

AuxInfo 1/0/N:1,2,14,5,6,3,4,7,8,15,16,17,18,19,20,21,22,9,12,10,11,13,28,24,25,23,26,27/E:(6,7)(8,9)(11,12)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s14;;;s16;s17;s14;s9;s13;s10s13s15;s16s17s21;s18s19s22;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:3.9596,.4979,0;3.9567,-.5076,0;-2.5133,7.1892,0;-3.6966,5.9205,0;3.0895,1.006,0;3.0837,-1.0052,0;-3.2483,7.8749,0;-4.4317,6.6061,0;-2.7411,6.2155,0;2.222,.5029,0;2.2192,-.5026,0;-4.2113,7.5868,0;1.654,2.1161,0;;.4384,.9159,0;-1.5063,3.8777,0;-.323,5.1463,0;-.7713,3.1921,0;.412,4.4608,0;.436,-.9143,0;-2.0098,5.5335,0;.9228,2.7982,0;1.429,1.1418,0;-1.2786,4.8514,0;.1915,3.4803,0;2.6104,2.4084,0;1.4241,-1.1362,0;-4.9426,8.2688,0;4.3936,.7462,0;4.3887,-.7594,0;-2.0349,7.3347,0;-3.8085,5.4331,0;3.0902,1.506,0;3.0816,-1.5052,0;-3.1344,8.3617,0;-4.9095,6.4585,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;-1.9662,4.0739,0;-1.779,3.4586,0;.076,5.4475,0;-.5508,5.5914,0;-1.1712,2.892,0;-.546,2.7457,0;.873,4.2671,0;.6835,4.8806,0;.4365,-1.4143,0;-.0516,-1.0249,0;-2.3509,5.1678,0;-1.6688,5.8991,0;1.2638,3.1639,0;.5817,2.4326,0;

Duplicates CHEMBL106007_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106007_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106007_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106007_p0.sdf

Formula	C₂₂H₂₆ClN₃OS
MW	415.98
InChIKey	LZYZLDMCQNWMSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
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	3.65
logP	3.9274
PSA	52.09
MR	128.045
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.58843
PM7_Total_Energy_ev	-4349.8733
PM7_Electronic_Energy_ev	-36729.01755
PM7_Dipole_Debye	4.40776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.34
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	422.64
PM7_COSMO_Volue_cubic_ang	494.8
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	8.34
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-4.276
PM7_Electronigativity_ev	4.276
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	2.249529527559055
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4-dihydro-2~{H}-1,5-benzothiazepin-5-yl)ethanone
SMILES	c1ccc2c(c1)N(CCCS2)C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCCSc2c1cccc2
InChI	1/C22H26ClN3OS/c23-19-8-6-18(7-9-19)16-24-11-13-25(14-12-24)17-22(27)26-10-3-15-28-21-5-2-1-4-20(21)26/h1-2,4-9H,3,10-17H2
InChI_3D	1S/C22H26ClN3OS/c23-19-8-6-18(7-9-19)16-24-11-13-25(14-12-24)17-22(27)26-10-3-15-28-21-5-2-1-4-20(21)26/h1-2,4-9H,3,10-17H2
AuxInfo	1/0/N:1,2,14,5,6,3,4,7,8,15,16,17,18,19,20,21,22,9,12,10,11,13,28,24,25,23,26,27/E:(6,7)(8,9)(11,12)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s14;;;s16;s17;s14;s9;s13;s10s13s15;s16s17s21;s18s19s22;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:3.9596,.4979,0;3.9567,-.5076,0;-2.5133,7.1892,0;-3.6966,5.9205,0;3.0895,1.006,0;3.0837,-1.0052,0;-3.2483,7.8749,0;-4.4317,6.6061,0;-2.7411,6.2155,0;2.222,.5029,0;2.2192,-.5026,0;-4.2113,7.5868,0;1.654,2.1161,0;;.4384,.9159,0;-1.5063,3.8777,0;-.323,5.1463,0;-.7713,3.1921,0;.412,4.4608,0;.436,-.9143,0;-2.0098,5.5335,0;.9228,2.7982,0;1.429,1.1418,0;-1.2786,4.8514,0;.1915,3.4803,0;2.6104,2.4084,0;1.4241,-1.1362,0;-4.9426,8.2688,0;4.3936,.7462,0;4.3887,-.7594,0;-2.0349,7.3347,0;-3.8085,5.4331,0;3.0902,1.506,0;3.0816,-1.5052,0;-3.1344,8.3617,0;-4.9095,6.4585,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;-1.9662,4.0739,0;-1.779,3.4586,0;.076,5.4475,0;-.5508,5.5914,0;-1.1712,2.892,0;-.546,2.7457,0;.873,4.2671,0;.6835,4.8806,0;.4365,-1.4143,0;-.0516,-1.0249,0;-2.3509,5.1678,0;-1.6688,5.8991,0;1.2638,3.1639,0;.5817,2.4326,0;
Duplicates	CHEMBL106007_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106007_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106007_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106007_p0.sdf