CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104800_p0 (4996)

Formula C₂₀H₂₄ClN₃O₂S

MW 405.94

InChIKey JLTHLGOLANXTDG-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 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.8292

PSA 52.24

MR 120.44

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.01588

PM7_Total_Energy_ev -4372.48088

PM7_Electronic_Energy_ev -35194.91076

PM7_Dipole_Debye 5.02315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 407.71

PM7_COSMO_Volue_cubic_ang 468.06

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 2.468162695631862

OPENEYE_Name (1~{S})-1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3~{H}-2,1-benzothiazole 2,2-dioxide

SMILES c1ccc2c(c1)CS(=O)(=O)N2CCN3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CCN1c2ccccc2CS1(=O)=O

InChI 1/C20H24ClN3O2S/c21-19-7-5-17(6-8-19)15-23-11-9-22(10-12-23)13-14-24-20-4-2-1-3-18(20)16-27(24,25)26/h1-8H,9-16H2

InChI_3D 1S/C20H24ClN3O2S/c21-19-7-5-17(6-8-19)15-23-11-9-22(10-12-23)13-14-24-20-4-2-1-3-18(20)16-27(24,25)26/h1-8H,9-16H2

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,16,17,14,15,20,19,18,13,10,9,12,11,27,23,22,21,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:27.6/rA:51cCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s14;s15;s10;;s19;s11s19;s14s15s18;s16s17s20;;;s13s21d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,1.0058,0;.868,-.4978,0;4.1896,8.7251,0;5.8396,8.1888,0;.868,1.5138,0;4.5003,9.681,0;6.1504,9.1447,0;1.736,-.0012,0;4.8608,7.9838,0;1.736,1.0058,0;5.4823,9.8957,0;2.6938,-.3126,0;4.9137,5.3404,0;3.2639,5.8766,0;4.603,4.3845,0;2.9532,4.9207,0;4.5517,7.0327,0;3.003,2.2679,0;3.3121,3.2189,0;2.6939,1.3169,0;4.2426,6.0817,0;3.6212,4.17,0;4.029,1.1712,0;4.0289,-.1671,0;3.2858,.5021,0;5.7914,10.8467,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.7007,8.6204,0;6.1736,7.8167,0;.868,2.0138,0;4.1647,10.0517,0;6.6398,9.2472,0;3.1268,-.5626,0;2.4904,-.7693,0;5.2209,5.7349,0;5.3554,5.106,0;2.7688,5.9467,0;3.2474,6.3763,0;5.0983,4.3158,0;4.6224,3.8849,0;2.6438,4.528,0;2.5122,5.1564,0;5.0272,6.8782,0;4.0762,7.1873,0;3.4785,2.1134,0;2.5275,2.4225,0;2.8366,3.3735,0;3.7876,3.0644,0;

Duplicates CHEMBL104800_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104800_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104800_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104800_p0.sdf

Formula	C₂₀H₂₄ClN₃O₂S
MW	405.94
InChIKey	JLTHLGOLANXTDG-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	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.8292
PSA	52.24
MR	120.44
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.01588
PM7_Total_Energy_ev	-4372.48088
PM7_Electronic_Energy_ev	-35194.91076
PM7_Dipole_Debye	5.02315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	407.71
PM7_COSMO_Volue_cubic_ang	468.06
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	2.468162695631862
OPENEYE_Name	(1~{S})-1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3~{H}-2,1-benzothiazole 2,2-dioxide
SMILES	c1ccc2c(c1)CS(=O)(=O)N2CCN3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CCN1c2ccccc2CS1(=O)=O
InChI	1/C20H24ClN3O2S/c21-19-7-5-17(6-8-19)15-23-11-9-22(10-12-23)13-14-24-20-4-2-1-3-18(20)16-27(24,25)26/h1-8H,9-16H2
InChI_3D	1S/C20H24ClN3O2S/c21-19-7-5-17(6-8-19)15-23-11-9-22(10-12-23)13-14-24-20-4-2-1-3-18(20)16-27(24,25)26/h1-8H,9-16H2
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,16,17,14,15,20,19,18,13,10,9,12,11,27,23,22,21,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:27.6/rA:51cCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s14;s15;s10;;s19;s11s19;s14s15s18;s16s17s20;;;s13s21d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,1.0058,0;.868,-.4978,0;4.1896,8.7251,0;5.8396,8.1888,0;.868,1.5138,0;4.5003,9.681,0;6.1504,9.1447,0;1.736,-.0012,0;4.8608,7.9838,0;1.736,1.0058,0;5.4823,9.8957,0;2.6938,-.3126,0;4.9137,5.3404,0;3.2639,5.8766,0;4.603,4.3845,0;2.9532,4.9207,0;4.5517,7.0327,0;3.003,2.2679,0;3.3121,3.2189,0;2.6939,1.3169,0;4.2426,6.0817,0;3.6212,4.17,0;4.029,1.1712,0;4.0289,-.1671,0;3.2858,.5021,0;5.7914,10.8467,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.7007,8.6204,0;6.1736,7.8167,0;.868,2.0138,0;4.1647,10.0517,0;6.6398,9.2472,0;3.1268,-.5626,0;2.4904,-.7693,0;5.2209,5.7349,0;5.3554,5.106,0;2.7688,5.9467,0;3.2474,6.3763,0;5.0983,4.3158,0;4.6224,3.8849,0;2.6438,4.528,0;2.5122,5.1564,0;5.0272,6.8782,0;4.0762,7.1873,0;3.4785,2.1134,0;2.5275,2.4225,0;2.8366,3.3735,0;3.7876,3.0644,0;
Duplicates	CHEMBL104800_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104800_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104800_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104800_p0.sdf