CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109397_p7 (10089)

Formula C₂₁H₂₉ClN₃O₃S

MW 438.99

InChIKey HTPNCGQJAGDAHC-OETIERMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.4138

PSA 94.63

MR 122.742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.09835

PM7_Total_Energy_ev -4852.61419

PM7_Electronic_Energy_ev -39482.58276

PM7_Dipole_Debye 15.8919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.155

PM7_LUMO_Energy_ev -3.74

PM7_COSMO_Area_square_ang 455.66

PM7_COSMO_Volue_cubic_ang 515.92

PM7_Electron_Affinity_ev 3.74

PM7_Ionization_Energy_ev 11.155

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -7.4475

PM7_Electronigativity_ev 7.4475

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 7.480142447741065

OPENEYE_Name [(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]-[2-[4-(1-piperidylsulfonylamino)phenyl]ethyl]ammonium

SMILES c1cc(cc(c1)Cl)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)N3CCCCC3)O

Canonical_SMILES Clc1cccc(c1)[C@H](C[NH2+]CCc1ccc(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/p+1/fC21H29ClN3O3S/h23H/q+1

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/p+1/t21-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:29.6/rA:58cCCCCCCCCCCCCCCCCCCCCCNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:9.3181,10.3944,0;8.4542,9.8906,0;3.2595,4.8906,0;2.392,6.3931,0;2.389,4.388,0;1.5215,5.8905,0;10.1893,9.8931,0;9.324,8.3893,0;3.2566,5.8906,0;8.4528,8.8906,0;1.5155,4.8854,0;10.1967,8.888,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1226,6.3906,0;4.9887,6.8906,0;6.7207,7.8906,0;7.5867,8.3906,0;0,2.0104,0;0,4.0104,0;5.8547,7.3906,0;-1,3.0104,0;1,3.0104,0;8.0867,7.5246,0;0,3.0104,0;11.0635,8.3892,0;9.3166,10.8944,0;8.0208,10.14,0;3.6929,4.6412,0;2.3927,6.8931,0;2.3905,3.888,0;1.0892,6.1418,0;10.6212,10.145,0;9.3233,7.8893,0;.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;6.9707,7.4576,0;6.4707,8.3236,0;7.3367,8.8236,0;-.433,4.2604,0;5.6047,7.8236,0;7.8367,7.0916,0;6.1047,6.9576,0;

Duplicates CHEMBL109397_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109397_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109397_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109397_p7.sdf

Formula	C₂₁H₂₉ClN₃O₃S
MW	438.99
InChIKey	HTPNCGQJAGDAHC-OETIERMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.4138
PSA	94.63
MR	122.742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.09835
PM7_Total_Energy_ev	-4852.61419
PM7_Electronic_Energy_ev	-39482.58276
PM7_Dipole_Debye	15.8919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.155
PM7_LUMO_Energy_ev	-3.74
PM7_COSMO_Area_square_ang	455.66
PM7_COSMO_Volue_cubic_ang	515.92
PM7_Electron_Affinity_ev	3.74
PM7_Ionization_Energy_ev	11.155
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-7.4475
PM7_Electronigativity_ev	7.4475
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	7.480142447741065
OPENEYE_Name	[(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]-[2-[4-(1-piperidylsulfonylamino)phenyl]ethyl]ammonium
SMILES	c1cc(cc(c1)Cl)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)N3CCCCC3)O
Canonical_SMILES	Clc1cccc(c1)[C@H](C[NH2+]CCc1ccc(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/p+1/fC21H29ClN3O3S/h23H/q+1
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/p+1/t21-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:29.6/rA:58cCCCCCCCCCCCCCCCCCCCCCNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:9.3181,10.3944,0;8.4542,9.8906,0;3.2595,4.8906,0;2.392,6.3931,0;2.389,4.388,0;1.5215,5.8905,0;10.1893,9.8931,0;9.324,8.3893,0;3.2566,5.8906,0;8.4528,8.8906,0;1.5155,4.8854,0;10.1967,8.888,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1226,6.3906,0;4.9887,6.8906,0;6.7207,7.8906,0;7.5867,8.3906,0;0,2.0104,0;0,4.0104,0;5.8547,7.3906,0;-1,3.0104,0;1,3.0104,0;8.0867,7.5246,0;0,3.0104,0;11.0635,8.3892,0;9.3166,10.8944,0;8.0208,10.14,0;3.6929,4.6412,0;2.3927,6.8931,0;2.3905,3.888,0;1.0892,6.1418,0;10.6212,10.145,0;9.3233,7.8893,0;.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;6.9707,7.4576,0;6.4707,8.3236,0;7.3367,8.8236,0;-.433,4.2604,0;5.6047,7.8236,0;7.8367,7.0916,0;6.1047,6.9576,0;
Duplicates	CHEMBL109397_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109397_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109397_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109397_p7.sdf