CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104377_p7 (4548)

Formula C₁₈H₂₆N₃O₃S

MW 364.48

InChIKey WKOPAYFSYFJLIR-PGWAONKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.225

PSA 104.28

MR 101.216

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.48498

PM7_Total_Energy_ev -4176.65723

PM7_Electronic_Energy_ev -31608.90129

PM7_Dipole_Debye 12.09108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.834

PM7_LUMO_Energy_ev -3.775

PM7_COSMO_Area_square_ang 400.43

PM7_COSMO_Volue_cubic_ang 447.3

PM7_Electron_Affinity_ev 3.775

PM7_Ionization_Energy_ev 11.834

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -7.8045

PM7_Electronigativity_ev 7.8045

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 7.558037008313686

OPENEYE_Name [(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-(isopropylsulfonylamino)phenyl]ethyl]ammonium

SMILES c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)C(C)C)O

Canonical_SMILES O[C@H](c1cccnc1)C[NH2+]CCc1ccc(cc1)NS(=O)(=O)C(C)C

InChI 1/C18H25N3O3S/c1-14(2)25(23,24)21-17-7-5-15(6-8-17)9-11-20-13-18(22)16-4-3-10-19-12-16/h3-8,10,12,14,18,20-22H,9,11,13H2,1-2H3/p+1/fC18H26N3O3S/h20H/q+1

InChI_3D 1S/C18H25N3O3S/c1-14(2)25(23,24)21-17-7-5-15(6-8-17)9-11-20-13-18(22)16-4-3-10-19-12-16/h3-8,10,12,14,18,20-22H,9,11,13H2,1-2H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,4,5,6,14,7,15,8,16,18,9,10,11,17,19,21,20,24,22,23,25/E:(1,2)(5,6)(7,8)(23,24)/F:m/E:m/CRV:25.6/rA:51cCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;;s9;s14;;s10s16;s12s13;d7s8;s11;s15s16;;;s17;s18s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s24;s21;/rC:-.8675,.4975,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;.8675,.4975,0;7.7989,-3.5178,0;11.5454,-4.2642,0;10.5479,-2.5307,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;11.0467,-3.3975,0;0,2.0104,0;9.3132,-4.395,0;3.4634,-1.0063,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;10.1799,-3.8962,0;-1.3001,.2469,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.9788,-4.0148,0;11.112,-4.5136,0;11.7948,-4.6976,0;10.1145,-2.7801,0;10.9813,-2.2813,0;10.2986,-2.0973,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.5793,-1.0749,0;4.0781,-1.9402,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;11.48,-3.1481,0;9.3124,-4.895,0;3.714,-.5736,0;2.7341,.8608,0;3.2128,-1.4389,0;

Duplicates CHEMBL104377_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104377_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104377_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104377_p7.sdf

Formula	C₁₈H₂₆N₃O₃S
MW	364.48
InChIKey	WKOPAYFSYFJLIR-PGWAONKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.225
PSA	104.28
MR	101.216
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.48498
PM7_Total_Energy_ev	-4176.65723
PM7_Electronic_Energy_ev	-31608.90129
PM7_Dipole_Debye	12.09108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.834
PM7_LUMO_Energy_ev	-3.775
PM7_COSMO_Area_square_ang	400.43
PM7_COSMO_Volue_cubic_ang	447.3
PM7_Electron_Affinity_ev	3.775
PM7_Ionization_Energy_ev	11.834
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-7.8045
PM7_Electronigativity_ev	7.8045
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	7.558037008313686
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-(isopropylsulfonylamino)phenyl]ethyl]ammonium
SMILES	c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)C(C)C)O
Canonical_SMILES	O[C@H](c1cccnc1)C[NH2+]CCc1ccc(cc1)NS(=O)(=O)C(C)C
InChI	1/C18H25N3O3S/c1-14(2)25(23,24)21-17-7-5-15(6-8-17)9-11-20-13-18(22)16-4-3-10-19-12-16/h3-8,10,12,14,18,20-22H,9,11,13H2,1-2H3/p+1/fC18H26N3O3S/h20H/q+1
InChI_3D	1S/C18H25N3O3S/c1-14(2)25(23,24)21-17-7-5-15(6-8-17)9-11-20-13-18(22)16-4-3-10-19-12-16/h3-8,10,12,14,18,20-22H,9,11,13H2,1-2H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,4,5,6,14,7,15,8,16,18,9,10,11,17,19,21,20,24,22,23,25/E:(1,2)(5,6)(7,8)(23,24)/F:m/E:m/CRV:25.6/rA:51cCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;;s9;s14;;s10s16;s12s13;d7s8;s11;s15s16;;;s17;s18s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s24;s21;/rC:-.8675,.4975,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;.8675,.4975,0;7.7989,-3.5178,0;11.5454,-4.2642,0;10.5479,-2.5307,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;11.0467,-3.3975,0;0,2.0104,0;9.3132,-4.395,0;3.4634,-1.0063,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;10.1799,-3.8962,0;-1.3001,.2469,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.9788,-4.0148,0;11.112,-4.5136,0;11.7948,-4.6976,0;10.1145,-2.7801,0;10.9813,-2.2813,0;10.2986,-2.0973,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.5793,-1.0749,0;4.0781,-1.9402,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;11.48,-3.1481,0;9.3124,-4.895,0;3.714,-.5736,0;2.7341,.8608,0;3.2128,-1.4389,0;
Duplicates	CHEMBL104377_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104377_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104377_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104377_p7.sdf