CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109397_p0 (10088)

Formula C₂₁H₂₈ClN₃O₃S

MW 437.98

InChIKey HTPNCGQJAGDAHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.8309

PSA 90.05

MR 121.484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.72911

PM7_Total_Energy_ev -4845.32805

PM7_Electronic_Energy_ev -38828.97278

PM7_Dipole_Debye 3.6715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 454.21

PM7_COSMO_Volue_cubic_ang 513.48

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 2.704374463519313

OPENEYE_Name ~{N}-[4-[2-[[(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide

SMILES c1cc(cc(c1)Cl)C(CNCCc2ccc(cc2)NS(=O)(=O)N3CCCCC3)O

Canonical_SMILES Clc1cccc(c1)[C@H](CNCCc1ccc(cc1)NS(=O)(=O)N1CCCCC1)O

InChI 1/C21H28ClN3O3S/c22-19-6-4-5-18(15-19)21(26)16-23-12-11-17-7-9-20(10-8-17)24-29(27,28)25-13-2-1-3-14-25/h4-10,15,21,23-24,26H,1-3,11-14,16H2

InChI_3D 1S/C21H28ClN3O3S/c22-19-6-4-5-18(15-19)21(26)16-23-12-11-17-7-9-20(10-8-17)24-29(27,28)25-13-2-1-3-14-25/h4-10,15,21,23-24,26H,1-3,11-14,16H2/t21-/m0/s1

AuxInfo 1/0/N:13,14,15,1,2,7,3,4,5,6,18,19,16,17,8,20,9,10,12,11,21,29,24,23,22,27,25,26,28/E:(2,3)(7,8)(9,10)(13,14)(27,28)/CRV:29.6/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;s13;s13;s14;s15;s9;s18;;s10s20;s16s17;s11;s19s20;;;s21;s22s23d25d26;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;s23;s24;s27;/rC:4.985,11.8919,0;4.9894,10.8919,0;3.2595,4.8906,0;2.392,6.3931,0;2.389,4.388,0;1.5215,5.8905,0;5.8548,12.3958,0;6.7245,10.8945,0;3.2566,5.8906,0;5.8547,10.3906,0;1.5155,4.8854,0;6.7289,11.8996,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1226,6.3906,0;4.9887,6.8906,0;5.8547,8.3906,0;5.8547,9.3906,0;0,2.0104,0;0,4.0104,0;5.8547,7.3906,0;-1,3.0104,0;1,3.0104,0;6.8547,9.3906,0;0,3.0104,0;7.5942,12.4009,0;4.5513,12.1406,0;4.5567,10.6412,0;3.6929,4.6412,0;2.3927,6.8931,0;2.3905,3.888,0;1.0892,6.1418,0;5.8526,12.8958,0;7.1571,10.6438,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.8726,6.8236,0;4.3726,5.9576,0;4.7387,7.3236,0;5.2387,6.4576,0;6.3547,8.3906,0;5.3547,8.3906,0;5.3547,9.3906,0;-.433,4.2604,0;6.2877,7.1406,0;7.1047,8.9576,0;

Duplicates CHEMBL109397_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109397_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109397_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109397_p0.sdf

Formula	C₂₁H₂₈ClN₃O₃S
MW	437.98
InChIKey	HTPNCGQJAGDAHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.8309
PSA	90.05
MR	121.484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.72911
PM7_Total_Energy_ev	-4845.32805
PM7_Electronic_Energy_ev	-38828.97278
PM7_Dipole_Debye	3.6715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	454.21
PM7_COSMO_Volue_cubic_ang	513.48
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	2.704374463519313
OPENEYE_Name	~{N}-[4-[2-[[(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide
SMILES	c1cc(cc(c1)Cl)C(CNCCc2ccc(cc2)NS(=O)(=O)N3CCCCC3)O
Canonical_SMILES	Clc1cccc(c1)[C@H](CNCCc1ccc(cc1)NS(=O)(=O)N1CCCCC1)O
InChI	1/C21H28ClN3O3S/c22-19-6-4-5-18(15-19)21(26)16-23-12-11-17-7-9-20(10-8-17)24-29(27,28)25-13-2-1-3-14-25/h4-10,15,21,23-24,26H,1-3,11-14,16H2
InChI_3D	1S/C21H28ClN3O3S/c22-19-6-4-5-18(15-19)21(26)16-23-12-11-17-7-9-20(10-8-17)24-29(27,28)25-13-2-1-3-14-25/h4-10,15,21,23-24,26H,1-3,11-14,16H2/t21-/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,7,3,4,5,6,18,19,16,17,8,20,9,10,12,11,21,29,24,23,22,27,25,26,28/E:(2,3)(7,8)(9,10)(13,14)(27,28)/CRV:29.6/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;s13;s13;s14;s15;s9;s18;;s10s20;s16s17;s11;s19s20;;;s21;s22s23d25d26;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;s23;s24;s27;/rC:4.985,11.8919,0;4.9894,10.8919,0;3.2595,4.8906,0;2.392,6.3931,0;2.389,4.388,0;1.5215,5.8905,0;5.8548,12.3958,0;6.7245,10.8945,0;3.2566,5.8906,0;5.8547,10.3906,0;1.5155,4.8854,0;6.7289,11.8996,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1226,6.3906,0;4.9887,6.8906,0;5.8547,8.3906,0;5.8547,9.3906,0;0,2.0104,0;0,4.0104,0;5.8547,7.3906,0;-1,3.0104,0;1,3.0104,0;6.8547,9.3906,0;0,3.0104,0;7.5942,12.4009,0;4.5513,12.1406,0;4.5567,10.6412,0;3.6929,4.6412,0;2.3927,6.8931,0;2.3905,3.888,0;1.0892,6.1418,0;5.8526,12.8958,0;7.1571,10.6438,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.8726,6.8236,0;4.3726,5.9576,0;4.7387,7.3236,0;5.2387,6.4576,0;6.3547,8.3906,0;5.3547,8.3906,0;5.3547,9.3906,0;-.433,4.2604,0;6.2877,7.1406,0;7.1047,8.9576,0;
Duplicates	CHEMBL109397_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109397_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109397_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109397_p0.sdf