CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104380_p0 (4552)

Formula C₂₁H₂₆ClN₃O₂S

MW 419.97

InChIKey AYLLMRKBBYQUGB-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 6

Unbranched_Chain 3

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 3.22

logP 4.2193

PSA 52.24

MR 125.247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.01464

PM7_Total_Energy_ev -4522.28452

PM7_Electronic_Energy_ev -38112.69589

PM7_Dipole_Debye 5.8419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 415.16

PM7_COSMO_Volue_cubic_ang 496.5

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.4322858477347036

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

SMILES c1ccc2c(c1)CS(=O)(=O)N2CCCN3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CCCN1c2ccccc2CS1(=O)=O

InChI 1/C21H26ClN3O2S/c22-20-8-6-18(7-9-20)16-24-14-12-23(13-15-24)10-3-11-25-21-5-2-1-4-19(21)17-28(25,26)27/h1-2,4-9H,3,10-17H2

InChI_3D 1S/C21H26ClN3O2S/c22-20-8-6-18(7-9-20)16-24-14-12-23(13-15-24)10-3-11-25-21-5-2-1-4-19(21)17-28(25,26)27/h1-2,4-9H,3,10-17H2

AuxInfo 1/0/N:1,2,19,3,6,4,5,7,8,21,20,16,17,14,15,18,13,10,9,12,11,28,24,23,22,25,26,27/E:(6,7)(8,9)(12,13)(14,15)(26,27)/CRV:28.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s14;s15;s10;;s19;s19;s11s20;s14s15s18;s16s17s21;;;s13s22d25d26;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;s21;s21;/rC:;0,1.0058,0;.868,-.4978,0;4.4987,9.6761,0;6.1488,9.1398,0;.868,1.5138,0;4.8095,10.6321,0;6.4595,10.0958,0;1.736,-.0012,0;5.17,8.9348,0;1.736,1.0058,0;5.7914,10.8467,0;2.6938,-.3126,0;5.2228,6.2914,0;3.573,6.8276,0;4.9121,5.3355,0;3.2623,5.8718,0;4.8608,7.9838,0;3.3121,3.2189,0;3.003,2.2679,0;3.6212,4.17,0;2.6939,1.3169,0;4.5517,7.0327,0;3.9304,5.121,0;4.029,1.1712,0;4.0289,-.1671,0;3.2858,.5021,0;6.1005,11.7978,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.0098,9.5715,0;6.4827,8.7677,0;.868,2.0138,0;4.4738,11.0027,0;6.9489,10.1982,0;3.1268,-.5626,0;2.4904,-.7693,0;5.53,6.6859,0;5.6645,6.057,0;3.0779,6.8977,0;3.5565,7.3274,0;5.4074,5.2668,0;4.9315,4.8359,0;2.9529,5.479,0;2.8213,6.1074,0;5.3364,7.8292,0;4.3853,8.1383,0;2.8366,3.3735,0;3.7876,3.0644,0;3.4785,2.1134,0;2.5275,2.4225,0;3.1457,4.3245,0;4.0968,4.0154,0;

Duplicates CHEMBL104380_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104380_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104380_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104380_p0.sdf

Formula	C₂₁H₂₆ClN₃O₂S
MW	419.97
InChIKey	AYLLMRKBBYQUGB-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	6
Unbranched_Chain	3
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	3.22
logP	4.2193
PSA	52.24
MR	125.247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.01464
PM7_Total_Energy_ev	-4522.28452
PM7_Electronic_Energy_ev	-38112.69589
PM7_Dipole_Debye	5.8419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	415.16
PM7_COSMO_Volue_cubic_ang	496.5
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.4322858477347036
OPENEYE_Name	(1~{R})-1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3~{H}-2,1-benzothiazole 2,2-dioxide
SMILES	c1ccc2c(c1)CS(=O)(=O)N2CCCN3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CCCN1c2ccccc2CS1(=O)=O
InChI	1/C21H26ClN3O2S/c22-20-8-6-18(7-9-20)16-24-14-12-23(13-15-24)10-3-11-25-21-5-2-1-4-19(21)17-28(25,26)27/h1-2,4-9H,3,10-17H2
InChI_3D	1S/C21H26ClN3O2S/c22-20-8-6-18(7-9-20)16-24-14-12-23(13-15-24)10-3-11-25-21-5-2-1-4-19(21)17-28(25,26)27/h1-2,4-9H,3,10-17H2
AuxInfo	1/0/N:1,2,19,3,6,4,5,7,8,21,20,16,17,14,15,18,13,10,9,12,11,28,24,23,22,25,26,27/E:(6,7)(8,9)(12,13)(14,15)(26,27)/CRV:28.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s14;s15;s10;;s19;s19;s11s20;s14s15s18;s16s17s21;;;s13s22d25d26;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;s21;s21;/rC:;0,1.0058,0;.868,-.4978,0;4.4987,9.6761,0;6.1488,9.1398,0;.868,1.5138,0;4.8095,10.6321,0;6.4595,10.0958,0;1.736,-.0012,0;5.17,8.9348,0;1.736,1.0058,0;5.7914,10.8467,0;2.6938,-.3126,0;5.2228,6.2914,0;3.573,6.8276,0;4.9121,5.3355,0;3.2623,5.8718,0;4.8608,7.9838,0;3.3121,3.2189,0;3.003,2.2679,0;3.6212,4.17,0;2.6939,1.3169,0;4.5517,7.0327,0;3.9304,5.121,0;4.029,1.1712,0;4.0289,-.1671,0;3.2858,.5021,0;6.1005,11.7978,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.0098,9.5715,0;6.4827,8.7677,0;.868,2.0138,0;4.4738,11.0027,0;6.9489,10.1982,0;3.1268,-.5626,0;2.4904,-.7693,0;5.53,6.6859,0;5.6645,6.057,0;3.0779,6.8977,0;3.5565,7.3274,0;5.4074,5.2668,0;4.9315,4.8359,0;2.9529,5.479,0;2.8213,6.1074,0;5.3364,7.8292,0;4.3853,8.1383,0;2.8366,3.3735,0;3.7876,3.0644,0;3.4785,2.1134,0;2.5275,2.4225,0;3.1457,4.3245,0;4.0968,4.0154,0;
Duplicates	CHEMBL104380_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104380_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104380_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104380_p0.sdf