CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104377_p0 (4547)

Formula C₁₈H₂₅N₃O₃S

MW 363.47

InChIKey WKOPAYFSYFJLIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 3.6421

PSA 99.7

MR 99.9582

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.64351

PM7_Total_Energy_ev -4169.40705

PM7_Electronic_Energy_ev -31332.24884

PM7_Dipole_Debye 4.75112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 394.73

PM7_COSMO_Volue_cubic_ang 441.66

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 2.7660410571024068

OPENEYE_Name ~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]propane-2-sulfonamide

SMILES c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)C(C)C)O

Canonical_SMILES O[C@H](c1cccnc1)CNCCc1ccc(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

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/t18-/m0/s1

AuxInfo 1/0/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)/CRV:25.6/rA:50cCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;6.0622,1.49,0;6.9275,-.0138,0;6.9335,1.9913,0;7.7988,.4875,0;-.8675,1.5027,0;.8675,1.5027,0;6.0636,.49,0;.8675,.4975,0;7.8062,1.4926,0;9.6758,3.9899,0;7.6758,3.9928,0;5.1969,-.0088,0;4.3301,-.5075,0;2.5981,-.505,0;1.7328,-.0038,0;8.6758,3.9914,0;0,2.0104,0;8.6729,1.9914,0;3.4634,-1.0063,0;9.6744,2.9899,0;7.6744,2.9928,0;1.2315,-.8691,0;8.6744,2.9914,0;-1.3001,.2469,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;6.9327,2.4913,0;8.2307,.2356,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.6765,4.4899,0;10.1758,3.9892,0;9.6751,3.4899,0;7.6751,3.4928,0;7.6765,4.4928,0;7.1758,3.9936,0;4.9475,.4246,0;5.4463,-.4422,0;4.0808,-.0741,0;4.5795,-.9409,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;8.6765,4.4914,0;9.1056,1.7408,0;3.4627,-1.5063,0;1.4809,-1.3024,0;

Duplicates CHEMBL104377_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104377_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104377_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104377_p0.sdf

Formula	C₁₈H₂₅N₃O₃S
MW	363.47
InChIKey	WKOPAYFSYFJLIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	3.6421
PSA	99.7
MR	99.9582
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.64351
PM7_Total_Energy_ev	-4169.40705
PM7_Electronic_Energy_ev	-31332.24884
PM7_Dipole_Debye	4.75112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	394.73
PM7_COSMO_Volue_cubic_ang	441.66
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	2.7660410571024068
OPENEYE_Name	~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]propane-2-sulfonamide
SMILES	c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)C(C)C)O
Canonical_SMILES	O[C@H](c1cccnc1)CNCCc1ccc(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
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/t18-/m0/s1
AuxInfo	1/0/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)/CRV:25.6/rA:50cCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;6.0622,1.49,0;6.9275,-.0138,0;6.9335,1.9913,0;7.7988,.4875,0;-.8675,1.5027,0;.8675,1.5027,0;6.0636,.49,0;.8675,.4975,0;7.8062,1.4926,0;9.6758,3.9899,0;7.6758,3.9928,0;5.1969,-.0088,0;4.3301,-.5075,0;2.5981,-.505,0;1.7328,-.0038,0;8.6758,3.9914,0;0,2.0104,0;8.6729,1.9914,0;3.4634,-1.0063,0;9.6744,2.9899,0;7.6744,2.9928,0;1.2315,-.8691,0;8.6744,2.9914,0;-1.3001,.2469,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;6.9327,2.4913,0;8.2307,.2356,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.6765,4.4899,0;10.1758,3.9892,0;9.6751,3.4899,0;7.6751,3.4928,0;7.6765,4.4928,0;7.1758,3.9936,0;4.9475,.4246,0;5.4463,-.4422,0;4.0808,-.0741,0;4.5795,-.9409,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;8.6765,4.4914,0;9.1056,1.7408,0;3.4627,-1.5063,0;1.4809,-1.3024,0;
Duplicates	CHEMBL104377_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104377_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104377_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104377_p0.sdf