CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104238_p0 (4391)

Formula C₂₁H₂₄ClN₃OS

MW 401.95

InChIKey OTFXBGZPWISICK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

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 3.16

logP 3.5373

PSA 52.09

MR 123.238

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.91636

PM7_Total_Energy_ev -4199.96395

PM7_Electronic_Energy_ev -34514.09689

PM7_Dipole_Debye 4.12286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 409.9

PM7_COSMO_Volue_cubic_ang 475.2

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -4.2815

PM7_Electronigativity_ev 4.2815

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 2.256708389757479

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

SMILES c1ccc2c(c1)N(CCS2)C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCSc2c1cccc2

InChI 1/C21H24ClN3OS/c22-18-7-5-17(6-8-18)15-23-9-11-24(12-10-23)16-21(26)25-13-14-27-20-4-2-1-3-19(20)25/h1-8H,9-16H2

InChI_3D 1S/C21H24ClN3OS/c22-18-7-5-17(6-8-18)15-23-9-11-24(12-10-23)16-21(26)25-13-14-27-20-4-2-1-3-19(20)25/h1-8H,9-16H2

AuxInfo 1/0/N:1,2,5,6,3,4,7,8,14,15,16,17,18,19,20,21,9,12,10,11,13,27,23,24,22,25,26/E:(5,6)(7,8)(9,10)(11,12)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;;s18;s9;s13;s10s13s18;s14s15s20;s16s17s21;d13;s11s19;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;/rC:;0,1.0056,0;7.8055,-5.5044,0;8.6731,-4.0019,0;.8679,-.4977,0;.8679,1.5135,0;8.676,-6.0071,0;9.5436,-4.5046,0;7.8085,-4.5044,0;1.7371,0,0;1.7358,1.0056,0;9.5495,-5.5097,0;2.6037,-1.4989,0;6.0793,-2.5043,0;5.2118,-4.0066,0;5.2089,-2.0017,0;4.3414,-3.504,0;3.4748,.0023,0;3.4735,1.0079,0;6.9425,-4.0043,0;3.4697,-1.999,0;2.6038,-.4989,0;6.0765,-3.5043,0;4.3357,-2.499,0;1.7377,-1.9988,0;2.6012,1.5123,0;10.4154,-6.0098,0;-.4326,-.2506,0;-.4337,1.2543,0;7.3721,-5.7538,0;8.6724,-3.5019,0;.8677,-.9977,0;.8679,2.0135,0;8.6745,-6.5071,0;9.9759,-4.2534,0;6.5716,-2.592,0;6.2508,-2.0346,0;4.8908,-4.3899,0;5.5339,-4.389,0;5.5311,-1.6193,0;4.8891,-1.6174,0;3.8487,-3.419,0;4.1713,-3.9741,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;7.1925,-3.5713,0;6.6925,-4.4373,0;3.2197,-2.432,0;3.7197,-1.566,0;

Duplicates CHEMBL104238_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104238_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104238_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104238_p0.sdf

Formula	C₂₁H₂₄ClN₃OS
MW	401.95
InChIKey	OTFXBGZPWISICK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
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	3.16
logP	3.5373
PSA	52.09
MR	123.238
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.91636
PM7_Total_Energy_ev	-4199.96395
PM7_Electronic_Energy_ev	-34514.09689
PM7_Dipole_Debye	4.12286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	409.9
PM7_COSMO_Volue_cubic_ang	475.2
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-4.2815
PM7_Electronigativity_ev	4.2815
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	2.256708389757479
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILES	c1ccc2c(c1)N(CCS2)C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCSc2c1cccc2
InChI	1/C21H24ClN3OS/c22-18-7-5-17(6-8-18)15-23-9-11-24(12-10-23)16-21(26)25-13-14-27-20-4-2-1-3-19(20)25/h1-8H,9-16H2
InChI_3D	1S/C21H24ClN3OS/c22-18-7-5-17(6-8-18)15-23-9-11-24(12-10-23)16-21(26)25-13-14-27-20-4-2-1-3-19(20)25/h1-8H,9-16H2
AuxInfo	1/0/N:1,2,5,6,3,4,7,8,14,15,16,17,18,19,20,21,9,12,10,11,13,27,23,24,22,25,26/E:(5,6)(7,8)(9,10)(11,12)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;;s18;s9;s13;s10s13s18;s14s15s20;s16s17s21;d13;s11s19;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;/rC:;0,1.0056,0;7.8055,-5.5044,0;8.6731,-4.0019,0;.8679,-.4977,0;.8679,1.5135,0;8.676,-6.0071,0;9.5436,-4.5046,0;7.8085,-4.5044,0;1.7371,0,0;1.7358,1.0056,0;9.5495,-5.5097,0;2.6037,-1.4989,0;6.0793,-2.5043,0;5.2118,-4.0066,0;5.2089,-2.0017,0;4.3414,-3.504,0;3.4748,.0023,0;3.4735,1.0079,0;6.9425,-4.0043,0;3.4697,-1.999,0;2.6038,-.4989,0;6.0765,-3.5043,0;4.3357,-2.499,0;1.7377,-1.9988,0;2.6012,1.5123,0;10.4154,-6.0098,0;-.4326,-.2506,0;-.4337,1.2543,0;7.3721,-5.7538,0;8.6724,-3.5019,0;.8677,-.9977,0;.8679,2.0135,0;8.6745,-6.5071,0;9.9759,-4.2534,0;6.5716,-2.592,0;6.2508,-2.0346,0;4.8908,-4.3899,0;5.5339,-4.389,0;5.5311,-1.6193,0;4.8891,-1.6174,0;3.8487,-3.419,0;4.1713,-3.9741,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;7.1925,-3.5713,0;6.6925,-4.4373,0;3.2197,-2.432,0;3.7197,-1.566,0;
Duplicates	CHEMBL104238_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104238_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104238_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104238_p0.sdf