CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195384_p0 (2538093)

Formula C₂₂H₂₆ClN₃O₃S

MW 447.98

InChIKey CZOHCBBUAHEPLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.2496

PSA 69.31

MR 130.476

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.34973

PM7_Total_Energy_ev -4940.99563

PM7_Electronic_Energy_ev -41197.00436

PM7_Dipole_Debye 9.07714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 431.54

PM7_COSMO_Volue_cubic_ang 518.13

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 2.7378425597350367

OPENEYE_Name (3-chlorophenyl)-[4-[[4-[(2~{S})-1,1-dioxothiazinan-2-yl]phenyl]methyl]piperazin-1-yl]methanone

SMILES c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3ccc(cc3)N4CCCCS4(=O)=O

Canonical_SMILES Clc1cccc(c1)C(=O)N1CCN(CC1)Cc1ccc(cc1)N1CCCCS1(=O)=O

InChI 1/C22H26ClN3O3S/c23-20-5-3-4-19(16-20)22(27)25-13-11-24(12-14-25)17-18-6-8-21(9-7-18)26-10-1-2-15-30(26,28)29/h3-9,16H,1-2,10-15,17H2

InChI_3D 1S/C22H26ClN3O3S/c23-20-5-3-4-19(16-20)22(27)25-13-11-24(12-14-25)17-18-6-8-21(9-7-18)26-10-1-2-15-30(26,28)29/h3-9,16H,1-2,10-15,17H2

AuxInfo 1/0/N:14,15,1,2,7,3,4,5,6,16,19,20,17,18,21,8,22,10,9,12,11,13,30,25,24,23,26,27,28,29/E:(6,7)(8,9)(11,12)(13,14)(28,29)/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;s9;;s14;s14;;;s17;s18;s15;s10;s11s16;s13s17s18;s19s20s22;d13;;;s21s23d27d28;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:11.7239,4.9835,0;10.8572,5.4823,0;4.1296,2.3733,0;3.2665,3.8784,0;3.2576,1.8732,0;2.3945,3.3783,0;11.7224,3.9783,0;9.9874,3.9809,0;9.9889,4.9861,0;4.1296,3.3733,0;2.3856,2.3732,0;10.8542,3.4719,0;8.476,5.8656,0;;-.8675,.4975,0;.8675,.4975,0;7.6083,4.3681,0;6.7453,5.8731,0;6.7364,3.8682,0;5.8734,5.3731,0;-.8675,1.5027,0;4.9971,3.8707,0;.8675,1.5027,0;7.6085,5.3681,0;5.8646,4.3682,0;8.4789,6.8656,0;-.6443,2.7752,0;.6443,2.7752,0;0,2.0104,0;10.8527,2.4719,0;12.1569,5.2335,0;10.8579,5.9823,0;4.5622,2.1226,0;3.2687,4.3784,0;3.2576,1.3732,0;1.963,3.6309,0;12.1558,3.7289,0;9.5533,3.7328,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;8.1008,4.4544,0;7.7783,3.8979,0;6.4254,6.2573,0;7.0685,6.2545,0;7.0574,3.4848,0;6.4153,3.4848,0;5.3804,5.2896,0;5.7047,5.8438,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.7484,4.3045,0;5.2459,3.437,0;

Duplicates CHEMBL5195384_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195384_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195384_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195384_p0.sdf

Formula	C₂₂H₂₆ClN₃O₃S
MW	447.98
InChIKey	CZOHCBBUAHEPLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.2496
PSA	69.31
MR	130.476
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.34973
PM7_Total_Energy_ev	-4940.99563
PM7_Electronic_Energy_ev	-41197.00436
PM7_Dipole_Debye	9.07714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	431.54
PM7_COSMO_Volue_cubic_ang	518.13
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	2.7378425597350367
OPENEYE_Name	(3-chlorophenyl)-[4-[[4-[(2~{S})-1,1-dioxothiazinan-2-yl]phenyl]methyl]piperazin-1-yl]methanone
SMILES	c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3ccc(cc3)N4CCCCS4(=O)=O
Canonical_SMILES	Clc1cccc(c1)C(=O)N1CCN(CC1)Cc1ccc(cc1)N1CCCCS1(=O)=O
InChI	1/C22H26ClN3O3S/c23-20-5-3-4-19(16-20)22(27)25-13-11-24(12-14-25)17-18-6-8-21(9-7-18)26-10-1-2-15-30(26,28)29/h3-9,16H,1-2,10-15,17H2
InChI_3D	1S/C22H26ClN3O3S/c23-20-5-3-4-19(16-20)22(27)25-13-11-24(12-14-25)17-18-6-8-21(9-7-18)26-10-1-2-15-30(26,28)29/h3-9,16H,1-2,10-15,17H2
AuxInfo	1/0/N:14,15,1,2,7,3,4,5,6,16,19,20,17,18,21,8,22,10,9,12,11,13,30,25,24,23,26,27,28,29/E:(6,7)(8,9)(11,12)(13,14)(28,29)/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;s9;;s14;s14;;;s17;s18;s15;s10;s11s16;s13s17s18;s19s20s22;d13;;;s21s23d27d28;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:11.7239,4.9835,0;10.8572,5.4823,0;4.1296,2.3733,0;3.2665,3.8784,0;3.2576,1.8732,0;2.3945,3.3783,0;11.7224,3.9783,0;9.9874,3.9809,0;9.9889,4.9861,0;4.1296,3.3733,0;2.3856,2.3732,0;10.8542,3.4719,0;8.476,5.8656,0;;-.8675,.4975,0;.8675,.4975,0;7.6083,4.3681,0;6.7453,5.8731,0;6.7364,3.8682,0;5.8734,5.3731,0;-.8675,1.5027,0;4.9971,3.8707,0;.8675,1.5027,0;7.6085,5.3681,0;5.8646,4.3682,0;8.4789,6.8656,0;-.6443,2.7752,0;.6443,2.7752,0;0,2.0104,0;10.8527,2.4719,0;12.1569,5.2335,0;10.8579,5.9823,0;4.5622,2.1226,0;3.2687,4.3784,0;3.2576,1.3732,0;1.963,3.6309,0;12.1558,3.7289,0;9.5533,3.7328,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;8.1008,4.4544,0;7.7783,3.8979,0;6.4254,6.2573,0;7.0685,6.2545,0;7.0574,3.4848,0;6.4153,3.4848,0;5.3804,5.2896,0;5.7047,5.8438,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.7484,4.3045,0;5.2459,3.437,0;
Duplicates	CHEMBL5195384_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195384_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195384_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195384_p0.sdf