CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104238_p7 (4392)

Formula C₂₁H₂₅ClN₃OS

MW 402.96

InChIKey OTFXBGZPWISICK-VDOTZNJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

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 3.16

logP 3.7515

PSA 53.29

MR 124.201

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.45894

PM7_Total_Energy_ev -4207.35247

PM7_Electronic_Energy_ev -34791.65268

PM7_Dipole_Debye 9.10719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.822

PM7_LUMO_Energy_ev -3.937

PM7_COSMO_Area_square_ang 413.19

PM7_COSMO_Volue_cubic_ang 479.69

PM7_Electron_Affinity_ev 3.937

PM7_Ionization_Energy_ev 10.822

PM7_Energy_Gap_ev 6.885

PM7_Global_Hardness_ev 3.4425

PM7_Global_Softness_ev 0.29048656499636893

PM7_Chemical_Potential_ev -7.3795

PM7_Electronigativity_ev 7.3795

PM7_Back_Donation_Energy_ev -0.860625

PM7_Electrophilicity_ev 7.909516376180101

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

SMILES c1ccc2c(c1)N(CCS2)C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](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/p+1/fC21H25ClN3OS/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;0,1.0056,0;7.3342,-6.8179,0;5.7027,-7.4081,0;.8679,-.4977,0;.8679,1.5135,0;7.6761,-7.7632,0;6.0446,-8.3533,0;6.3492,-6.6452,0;1.7371,0,0;1.7358,1.0056,0;7.033,-8.5357,0;2.6037,-1.4989,0;4.684,-4.5915,0;6.3154,-4.0015,0;4.3421,-3.6464,0;5.9735,-3.0563,0;3.4748,.0023,0;3.4735,1.0079,0;6.0091,-5.7048,0;3.4697,-1.999,0;2.6038,-.4989,0;5.6689,-4.7644,0;4.9852,-2.8741,0;1.7377,-1.9988,0;2.6012,1.5123,0;7.3732,-9.4761,0;-.4326,-.2506,0;-.4337,1.2543,0;7.6558,-6.4351,0;5.2106,-7.3196,0;.8677,-.9977,0;.8679,2.0135,0;8.1686,-7.8496,0;5.7213,-8.7348,0;4.6839,-5.0915,0;4.1915,-4.6778,0;6.7491,-3.7527,0;6.6353,-4.3857,0;3.9091,-3.8963,0;4.02,-3.2639,0;5.9764,-2.5563,0;6.4662,-2.9714,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;5.5389,-5.8749,0;6.4793,-5.5347,0;3.7197,-1.566,0;3.2197,-2.432,0;5.158,-2.4049,0;

Duplicates CHEMBL104238_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104238_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104238_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104238_p7.sdf

Formula	C₂₁H₂₅ClN₃OS
MW	402.96
InChIKey	OTFXBGZPWISICK-VDOTZNJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
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	3.16
logP	3.7515
PSA	53.29
MR	124.201
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.45894
PM7_Total_Energy_ev	-4207.35247
PM7_Electronic_Energy_ev	-34791.65268
PM7_Dipole_Debye	9.10719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.822
PM7_LUMO_Energy_ev	-3.937
PM7_COSMO_Area_square_ang	413.19
PM7_COSMO_Volue_cubic_ang	479.69
PM7_Electron_Affinity_ev	3.937
PM7_Ionization_Energy_ev	10.822
PM7_Energy_Gap_ev	6.885
PM7_Global_Hardness_ev	3.4425
PM7_Global_Softness_ev	0.29048656499636893
PM7_Chemical_Potential_ev	-7.3795
PM7_Electronigativity_ev	7.3795
PM7_Back_Donation_Energy_ev	-0.860625
PM7_Electrophilicity_ev	7.909516376180101
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILES	c1ccc2c(c1)N(CCS2)C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](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/p+1/fC21H25ClN3OS/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;0,1.0056,0;7.3342,-6.8179,0;5.7027,-7.4081,0;.8679,-.4977,0;.8679,1.5135,0;7.6761,-7.7632,0;6.0446,-8.3533,0;6.3492,-6.6452,0;1.7371,0,0;1.7358,1.0056,0;7.033,-8.5357,0;2.6037,-1.4989,0;4.684,-4.5915,0;6.3154,-4.0015,0;4.3421,-3.6464,0;5.9735,-3.0563,0;3.4748,.0023,0;3.4735,1.0079,0;6.0091,-5.7048,0;3.4697,-1.999,0;2.6038,-.4989,0;5.6689,-4.7644,0;4.9852,-2.8741,0;1.7377,-1.9988,0;2.6012,1.5123,0;7.3732,-9.4761,0;-.4326,-.2506,0;-.4337,1.2543,0;7.6558,-6.4351,0;5.2106,-7.3196,0;.8677,-.9977,0;.8679,2.0135,0;8.1686,-7.8496,0;5.7213,-8.7348,0;4.6839,-5.0915,0;4.1915,-4.6778,0;6.7491,-3.7527,0;6.6353,-4.3857,0;3.9091,-3.8963,0;4.02,-3.2639,0;5.9764,-2.5563,0;6.4662,-2.9714,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;5.5389,-5.8749,0;6.4793,-5.5347,0;3.7197,-1.566,0;3.2197,-2.432,0;5.158,-2.4049,0;
Duplicates	CHEMBL104238_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104238_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104238_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104238_p7.sdf