CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104981_p0 (5172)

Formula C₂₄H₂₉N₃O₃S

MW 439.57

InChIKey WQAWGOAEJJIYFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

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 3.48

logP 5.4162

PSA 99.7

MR 123.768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.63196

PM7_Total_Energy_ev -4960.23293

PM7_Electronic_Energy_ev -43065.67507

PM7_Dipole_Debye 5.63877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 451.39

PM7_COSMO_Volue_cubic_ang 547.9

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 2.8020353273669336

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

SMILES c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)C(C)C)O

Canonical_SMILES O[C@H](c1cccnc1)CNCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(C)C

InChI 1/C24H29N3O3S/c1-18(2)20-7-11-23(12-8-20)31(29,30)27-22-9-5-19(6-10-22)13-15-26-17-24(28)21-4-3-14-25-16-21/h3-12,14,16,18,24,26-28H,13,15,17H2,1-2H3

InChI_3D 1S/C24H29N3O3S/c1-18(2)20-7-11-23(12-8-20)31(29,30)27-22-9-5-19(6-10-22)13-15-26-17-24(28)21-4-3-14-25-16-21/h3-12,14,16,18,24,26-28H,13,15,17H2,1-2H3/t24-/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,8,9,10,20,11,21,12,22,23,13,14,15,16,17,24,25,27,26,30,28,29,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(29,30)/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s3d4;s5d6;s2d12;s7d8;s9d10;;;s13;s20;;s14s18s19;s15s22;d11s12;s16;s21s22;;;s24;s17s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s30;/rC:-.8675,.4975,0;;6.0622,1.49,0;6.9275,-.0138,0;9.5455,5.503,0;7.8105,5.5055,0;6.9335,1.9913,0;7.7988,.4875,0;9.544,4.4978,0;7.809,4.5003,0;-.8675,1.5027,0;.8675,1.5027,0;6.0636,.49,0;8.6787,6.0018,0;.8675,.4975,0;7.8062,1.4926,0;8.6758,3.9914,0;7.6802,7.0032,0;9.6802,7.0003,0;5.1969,-.0088,0;4.3301,-.5075,0;2.5981,-.505,0;8.6802,7.0018,0;1.7328,-.0038,0;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;9.9785,5.753,0;7.3782,5.7568,0;6.9327,2.4913,0;8.2307,.2356,0;9.9774,4.2485,0;7.3749,4.2522,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.6795,6.5032,0;7.6809,7.5032,0;7.1802,7.004,0;9.6809,7.5003,0;10.1802,6.9996,0;9.6795,6.5003,0;4.9475,.4246,0;5.4463,-.4422,0;4.0808,-.0741,0;4.5795,-.9409,0;2.3475,-.9377,0;2.8487,-.0724,0;8.6809,7.5018,0;1.9834,.4289,0;9.1056,1.7408,0;3.4627,-1.5063,0;1.4809,-1.3024,0;

Duplicates CHEMBL104981_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104981_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104981_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104981_p0.sdf

Formula	C₂₄H₂₉N₃O₃S
MW	439.57
InChIKey	WQAWGOAEJJIYFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
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	3.48
logP	5.4162
PSA	99.7
MR	123.768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.63196
PM7_Total_Energy_ev	-4960.23293
PM7_Electronic_Energy_ev	-43065.67507
PM7_Dipole_Debye	5.63877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	451.39
PM7_COSMO_Volue_cubic_ang	547.9
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	2.8020353273669336
OPENEYE_Name	~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]-4-isopropyl-benzenesulfonamide
SMILES	c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)C(C)C)O
Canonical_SMILES	O[C@H](c1cccnc1)CNCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(C)C
InChI	1/C24H29N3O3S/c1-18(2)20-7-11-23(12-8-20)31(29,30)27-22-9-5-19(6-10-22)13-15-26-17-24(28)21-4-3-14-25-16-21/h3-12,14,16,18,24,26-28H,13,15,17H2,1-2H3
InChI_3D	1S/C24H29N3O3S/c1-18(2)20-7-11-23(12-8-20)31(29,30)27-22-9-5-19(6-10-22)13-15-26-17-24(28)21-4-3-14-25-16-21/h3-12,14,16,18,24,26-28H,13,15,17H2,1-2H3/t24-/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,8,9,10,20,11,21,12,22,23,13,14,15,16,17,24,25,27,26,30,28,29,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(29,30)/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s3d4;s5d6;s2d12;s7d8;s9d10;;;s13;s20;;s14s18s19;s15s22;d11s12;s16;s21s22;;;s24;s17s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s30;/rC:-.8675,.4975,0;;6.0622,1.49,0;6.9275,-.0138,0;9.5455,5.503,0;7.8105,5.5055,0;6.9335,1.9913,0;7.7988,.4875,0;9.544,4.4978,0;7.809,4.5003,0;-.8675,1.5027,0;.8675,1.5027,0;6.0636,.49,0;8.6787,6.0018,0;.8675,.4975,0;7.8062,1.4926,0;8.6758,3.9914,0;7.6802,7.0032,0;9.6802,7.0003,0;5.1969,-.0088,0;4.3301,-.5075,0;2.5981,-.505,0;8.6802,7.0018,0;1.7328,-.0038,0;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;9.9785,5.753,0;7.3782,5.7568,0;6.9327,2.4913,0;8.2307,.2356,0;9.9774,4.2485,0;7.3749,4.2522,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.6795,6.5032,0;7.6809,7.5032,0;7.1802,7.004,0;9.6809,7.5003,0;10.1802,6.9996,0;9.6795,6.5003,0;4.9475,.4246,0;5.4463,-.4422,0;4.0808,-.0741,0;4.5795,-.9409,0;2.3475,-.9377,0;2.8487,-.0724,0;8.6809,7.5018,0;1.9834,.4289,0;9.1056,1.7408,0;3.4627,-1.5063,0;1.4809,-1.3024,0;
Duplicates	CHEMBL104981_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104981_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104981_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104981_p0.sdf