CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109288_p7 (9972)

Formula C₁₉H₂₇ClN₃O₃S

MW 412.95

InChIKey AULBTWGSEOLSAY-SSORBTBXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 2.5029

PSA 85.84

MR 111.421

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.70378

PM7_Total_Energy_ev -4579.70614

PM7_Electronic_Energy_ev -36150.26731

PM7_Dipole_Debye 13.37173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.057

PM7_LUMO_Energy_ev -3.706

PM7_COSMO_Area_square_ang 428.15

PM7_COSMO_Volue_cubic_ang 486.96

PM7_Electron_Affinity_ev 3.706

PM7_Ionization_Energy_ev 11.057

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -7.3815

PM7_Electronigativity_ev 7.3815

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 7.412126547408516

OPENEYE_Name [(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]-[2-[4-[dimethylsulfamoyl(methyl)amino]phenyl]ethyl]ammonium

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

Canonical_SMILES Clc1cccc(c1)[C@H](C[NH2+]CCc1ccc(cc1)N(S(=O)(=O)N(C)C)C)O

InChI 1/C19H26ClN3O3S/c1-22(2)27(25,26)23(3)18-9-7-15(8-10-18)11-12-21-14-19(24)16-5-4-6-17(20)13-16/h4-10,13,19,21,24H,11-12,14H2,1-3H3/p+1/fC19H27ClN3O3S/h21H/q+1

InChI_3D 1S/C19H26ClN3O3S/c1-22(2)27(25,26)23(3)18-9-7-15(8-10-18)11-12-21-14-19(24)16-5-4-6-17(20)13-16/h4-10,13,19,21,24H,11-12,14H2,1-3H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:14,15,13,1,2,7,3,4,5,6,16,17,8,18,9,10,12,11,19,27,20,22,21,25,23,24,26/E:(1,2)(7,8)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:54cCCCCCCCCCCCCCCCCCCCN+NNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;;s9;s16;;s10s18;s17s18;s11s13;s14s15;;;s19;s21s22d23d24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s20;/rC:-.8675,.4975,0;;6.2189,-.0051,0;7.7202,-.8748,0;6.7228,.8647,0;8.2241,-.005,0;-.8675,1.5027,0;.8675,1.5027,0;6.7202,-.8704,0;.8675,.4975,0;7.7279,.8692,0;0,2.0104,0;8.1063,3.2502,0;11.1063,3.2458,0;11.1038,1.5138,0;5.843,-2.3847,0;4.9777,-1.8835,0;3.2471,-.881,0;2.3818,-.3797,0;4.1124,-1.3822,0;8.6051,2.3834,0;10.6051,2.3805,0;9.6065,3.382,0;9.6036,1.382,0;2.883,.4856,0;9.6051,2.382,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;5.7189,-.0051,0;7.9689,-1.3085,0;6.4721,1.2973,0;8.724,-.0072,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.673,3.0008,0;8.5397,3.4995,0;7.857,3.6836,0;10.6737,3.4965,0;11.539,2.9952,0;11.357,3.6785,0;11.5372,1.7631,0;10.6705,1.2644,0;11.3532,1.0804,0;6.2756,-2.6353,0;5.5923,-2.8174,0;4.727,-2.3161,0;5.2283,-1.4508,0;3.4977,-.4483,0;2.9964,-1.3136,0;2.1311,-.8123,0;3.8617,-1.8149,0;3.383,.4849,0;4.363,-.9496,0;

Duplicates CHEMBL109288_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109288_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109288_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109288_p7.sdf

Formula	C₁₉H₂₇ClN₃O₃S
MW	412.95
InChIKey	AULBTWGSEOLSAY-SSORBTBXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	2.5029
PSA	85.84
MR	111.421
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.70378
PM7_Total_Energy_ev	-4579.70614
PM7_Electronic_Energy_ev	-36150.26731
PM7_Dipole_Debye	13.37173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.057
PM7_LUMO_Energy_ev	-3.706
PM7_COSMO_Area_square_ang	428.15
PM7_COSMO_Volue_cubic_ang	486.96
PM7_Electron_Affinity_ev	3.706
PM7_Ionization_Energy_ev	11.057
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-7.3815
PM7_Electronigativity_ev	7.3815
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	7.412126547408516
OPENEYE_Name	[(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]-[2-[4-[dimethylsulfamoyl(methyl)amino]phenyl]ethyl]ammonium
SMILES	c1cc(cc(c1)Cl)C(C[NH2+]CCc2ccc(cc2)N(C)S(=O)(=O)N(C)C)O
Canonical_SMILES	Clc1cccc(c1)[C@H](C[NH2+]CCc1ccc(cc1)N(S(=O)(=O)N(C)C)C)O
InChI	1/C19H26ClN3O3S/c1-22(2)27(25,26)23(3)18-9-7-15(8-10-18)11-12-21-14-19(24)16-5-4-6-17(20)13-16/h4-10,13,19,21,24H,11-12,14H2,1-3H3/p+1/fC19H27ClN3O3S/h21H/q+1
InChI_3D	1S/C19H26ClN3O3S/c1-22(2)27(25,26)23(3)18-9-7-15(8-10-18)11-12-21-14-19(24)16-5-4-6-17(20)13-16/h4-10,13,19,21,24H,11-12,14H2,1-3H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:14,15,13,1,2,7,3,4,5,6,16,17,8,18,9,10,12,11,19,27,20,22,21,25,23,24,26/E:(1,2)(7,8)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:54cCCCCCCCCCCCCCCCCCCCN+NNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;;s9;s16;;s10s18;s17s18;s11s13;s14s15;;;s19;s21s22d23d24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s20;/rC:-.8675,.4975,0;;6.2189,-.0051,0;7.7202,-.8748,0;6.7228,.8647,0;8.2241,-.005,0;-.8675,1.5027,0;.8675,1.5027,0;6.7202,-.8704,0;.8675,.4975,0;7.7279,.8692,0;0,2.0104,0;8.1063,3.2502,0;11.1063,3.2458,0;11.1038,1.5138,0;5.843,-2.3847,0;4.9777,-1.8835,0;3.2471,-.881,0;2.3818,-.3797,0;4.1124,-1.3822,0;8.6051,2.3834,0;10.6051,2.3805,0;9.6065,3.382,0;9.6036,1.382,0;2.883,.4856,0;9.6051,2.382,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;5.7189,-.0051,0;7.9689,-1.3085,0;6.4721,1.2973,0;8.724,-.0072,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.673,3.0008,0;8.5397,3.4995,0;7.857,3.6836,0;10.6737,3.4965,0;11.539,2.9952,0;11.357,3.6785,0;11.5372,1.7631,0;10.6705,1.2644,0;11.3532,1.0804,0;6.2756,-2.6353,0;5.5923,-2.8174,0;4.727,-2.3161,0;5.2283,-1.4508,0;3.4977,-.4483,0;2.9964,-1.3136,0;2.1311,-.8123,0;3.8617,-1.8149,0;3.383,.4849,0;4.363,-.9496,0;
Duplicates	CHEMBL109288_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109288_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109288_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109288_p7.sdf