CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104217_p0 (4364)

Formula C₂₄H₂₅N₃O₄S

MW 451.54

InChIKey HFITYLFCKGJHCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 4.78708

PSA 130.83

MR 123.774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.82799

PM7_Total_Energy_ev -5200.5643

PM7_Electronic_Energy_ev -47633.31295

PM7_Dipole_Debye 7.41382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 416.84

PM7_COSMO_Volue_cubic_ang 549.94

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 8.645

PM7_Global_Hardness_ev 4.3225

PM7_Global_Softness_ev 0.2313475997686524

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -1.080625

PM7_Electrophilicity_ev 2.8188585598611913

OPENEYE_Name ~{N}-[5-[(1~{R})-2-[[(1~{R})-1-(4-cyanophenyl)-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide

SMILES C(#N)c1ccc(cc1)C(Cc2ccccc2)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES N#Cc1ccc(cc1)[C@@H](Cc1ccccc1)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C24H25N3O4S/c1-32(30,31)27-22-14-20(11-12-23(22)28)24(29)16-26-21(13-17-5-3-2-4-6-17)19-9-7-18(15-25)8-10-19/h2-12,14,21,24,26-29H,13,16H2,1H3

InChI_3D 1S/C24H25N3O4S/c1-32(30,31)27-22-14-20(11-12-23(22)28)24(29)16-26-21(13-17-5-3-2-4-6-17)19-9-7-18(15-25)8-10-19/h2-12,14,21,24,26-29H,13,16H2,1H3/t21-,24+/m1/s1

AuxInfo 1/0/N:20,2,3,4,7,8,5,6,9,10,11,12,21,13,1,22,15,14,16,17,23,18,19,24,25,27,26,30,31,28,29,32/E:(3,4)(5,6)(7,8)(9,10)(30,31)/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;d11;;s1s5d6;d7s8;s9d10;s11d13;s13;s12d18;;s15;;s16s21;s17s22;t1;s18;s22s23;;;s19;s24;s20s26d28d29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s30;s31;/rC:4.7604,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;3.2629,4.8779,0;3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.8779,0;2.2577,3.1429,0;-1.9975,7.4731,0;-2.5001,8.3436,0;-3.5,6.6056,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;5.7604,4.0104,0;-5.7526,7.4709,0;-1,4.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.3106,0;3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,5.3116,0;2.009,2.7092,0;-1.4975,7.4723,0;-2.2488,8.7759,0;-3.7494,6.1722,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;

Duplicates CHEMBL104217_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104217_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104217_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104217_p0.sdf

Formula	C₂₄H₂₅N₃O₄S
MW	451.54
InChIKey	HFITYLFCKGJHCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	4.78708
PSA	130.83
MR	123.774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.82799
PM7_Total_Energy_ev	-5200.5643
PM7_Electronic_Energy_ev	-47633.31295
PM7_Dipole_Debye	7.41382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	416.84
PM7_COSMO_Volue_cubic_ang	549.94
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	8.645
PM7_Global_Hardness_ev	4.3225
PM7_Global_Softness_ev	0.2313475997686524
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-1.080625
PM7_Electrophilicity_ev	2.8188585598611913
OPENEYE_Name	~{N}-[5-[(1~{R})-2-[[(1~{R})-1-(4-cyanophenyl)-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	C(#N)c1ccc(cc1)C(Cc2ccccc2)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	N#Cc1ccc(cc1)[C@@H](Cc1ccccc1)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C24H25N3O4S/c1-32(30,31)27-22-14-20(11-12-23(22)28)24(29)16-26-21(13-17-5-3-2-4-6-17)19-9-7-18(15-25)8-10-19/h2-12,14,21,24,26-29H,13,16H2,1H3
InChI_3D	1S/C24H25N3O4S/c1-32(30,31)27-22-14-20(11-12-23(22)28)24(29)16-26-21(13-17-5-3-2-4-6-17)19-9-7-18(15-25)8-10-19/h2-12,14,21,24,26-29H,13,16H2,1H3/t21-,24+/m1/s1
AuxInfo	1/0/N:20,2,3,4,7,8,5,6,9,10,11,12,21,13,1,22,15,14,16,17,23,18,19,24,25,27,26,30,31,28,29,32/E:(3,4)(5,6)(7,8)(9,10)(30,31)/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;d11;;s1s5d6;d7s8;s9d10;s11d13;s13;s12d18;;s15;;s16s21;s17s22;t1;s18;s22s23;;;s19;s24;s20s26d28d29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s30;s31;/rC:4.7604,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;3.2629,4.8779,0;3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.8779,0;2.2577,3.1429,0;-1.9975,7.4731,0;-2.5001,8.3436,0;-3.5,6.6056,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;5.7604,4.0104,0;-5.7526,7.4709,0;-1,4.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.3106,0;3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,5.3116,0;2.009,2.7092,0;-1.4975,7.4723,0;-2.2488,8.7759,0;-3.7494,6.1722,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;
Duplicates	CHEMBL104217_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104217_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104217_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104217_p0.sdf