CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194344 (2536952)

Formula C₂₃H₁₉N₃O₂S

MW 401.48

InChIKey SJJCTAOAASTGEA-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 5.1092

PSA 89.41

MR 117.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.4156

PM7_Total_Energy_ev -4405.83522

PM7_Electronic_Energy_ev -37858.20424

PM7_Dipole_Debye 5.93052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev -1.603

PM7_COSMO_Area_square_ang 382.51

PM7_COSMO_Volue_cubic_ang 477.44

PM7_Electron_Affinity_ev 1.603

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 6.638

PM7_Global_Hardness_ev 3.319

PM7_Global_Softness_ev 0.30129557095510695

PM7_Chemical_Potential_ev -4.922

PM7_Electronigativity_ev 4.922

PM7_Back_Donation_Energy_ev -0.82975

PM7_Electrophilicity_ev 3.649605905393191

OPENEYE_Name ~{N}-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanyl-acetamide

SMILES c1ccc(cc1)c2c3ccccc3c(nn2)SCC(=O)Nc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)CSc1nnc(c2c1cccc2)c1ccccc1

InChI 1/C23H19N3O2S/c1-28-18-13-11-17(12-14-18)24-21(27)15-29-23-20-10-6-5-9-19(20)22(25-26-23)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H19N3O2S/c1-28-18-13-11-17(12-14-18)24-21(27)15-29-23-20-10-6-5-9-19(20)22(25-26-23)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,27)

AuxInfo 1/1/N:22,1,4,5,2,3,8,9,6,7,10,11,12,13,23,16,17,18,14,15,21,19,20,26,24,25,27,28,29/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;d8s9;s10d11;s12d13;s14s16;s15;;;s21;d19;d20s24;s17s21;d21;s18s22;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s26;/rC:2.5912,4.2671,0;;0,-1.0057,0;3.46,3.7719,0;1.725,3.7673,0;.8679,.5078,0;.8679,-1.5035,0;3.4627,2.7667,0;1.7277,2.7621,0;6.9323,-3.0026,0;6.0646,-4.505,0;7.8028,-3.5053,0;6.9351,-5.0077,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;6.0677,-3.505,0;7.8086,-4.5104,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3356,-3.5048,0;9.5407,-4.5106,0;3.4696,-3.0047,0;3.4735,.0022,0;3.4748,-1.0035,0;5.2017,-3.0049,0;4.3355,-4.5048,0;8.6746,-5.0105,0;2.6037,-2.5046,0;2.5898,4.7671,0;-.4337,.2487,0;-.4327,-1.2563,0;3.892,4.0237,0;1.2917,4.0167,0;.8679,1.0078,0;.8677,-2.0035,0;3.8971,2.5191,0;1.2946,2.5122,0;6.9317,-2.5026,0;5.6312,-4.7544,0;8.2351,-3.2541,0;6.9336,-5.5077,0;9.2907,-4.0776,0;9.7906,-4.9437,0;9.9737,-4.2607,0;3.2196,-3.4377,0;3.7197,-2.5717,0;5.2018,-2.5049,0;

Duplicates CHEMBL5194344

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194344.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194344.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194344.sdf

Formula	C₂₃H₁₉N₃O₂S
MW	401.48
InChIKey	SJJCTAOAASTGEA-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	5.1092
PSA	89.41
MR	117.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.4156
PM7_Total_Energy_ev	-4405.83522
PM7_Electronic_Energy_ev	-37858.20424
PM7_Dipole_Debye	5.93052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	-1.603
PM7_COSMO_Area_square_ang	382.51
PM7_COSMO_Volue_cubic_ang	477.44
PM7_Electron_Affinity_ev	1.603
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	6.638
PM7_Global_Hardness_ev	3.319
PM7_Global_Softness_ev	0.30129557095510695
PM7_Chemical_Potential_ev	-4.922
PM7_Electronigativity_ev	4.922
PM7_Back_Donation_Energy_ev	-0.82975
PM7_Electrophilicity_ev	3.649605905393191
OPENEYE_Name	~{N}-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanyl-acetamide
SMILES	c1ccc(cc1)c2c3ccccc3c(nn2)SCC(=O)Nc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)CSc1nnc(c2c1cccc2)c1ccccc1
InChI	1/C23H19N3O2S/c1-28-18-13-11-17(12-14-18)24-21(27)15-29-23-20-10-6-5-9-19(20)22(25-26-23)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H19N3O2S/c1-28-18-13-11-17(12-14-18)24-21(27)15-29-23-20-10-6-5-9-19(20)22(25-26-23)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,27)
AuxInfo	1/1/N:22,1,4,5,2,3,8,9,6,7,10,11,12,13,23,16,17,18,14,15,21,19,20,26,24,25,27,28,29/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;d8s9;s10d11;s12d13;s14s16;s15;;;s21;d19;d20s24;s17s21;d21;s18s22;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s26;/rC:2.5912,4.2671,0;;0,-1.0057,0;3.46,3.7719,0;1.725,3.7673,0;.8679,.5078,0;.8679,-1.5035,0;3.4627,2.7667,0;1.7277,2.7621,0;6.9323,-3.0026,0;6.0646,-4.505,0;7.8028,-3.5053,0;6.9351,-5.0077,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;6.0677,-3.505,0;7.8086,-4.5104,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3356,-3.5048,0;9.5407,-4.5106,0;3.4696,-3.0047,0;3.4735,.0022,0;3.4748,-1.0035,0;5.2017,-3.0049,0;4.3355,-4.5048,0;8.6746,-5.0105,0;2.6037,-2.5046,0;2.5898,4.7671,0;-.4337,.2487,0;-.4327,-1.2563,0;3.892,4.0237,0;1.2917,4.0167,0;.8679,1.0078,0;.8677,-2.0035,0;3.8971,2.5191,0;1.2946,2.5122,0;6.9317,-2.5026,0;5.6312,-4.7544,0;8.2351,-3.2541,0;6.9336,-5.5077,0;9.2907,-4.0776,0;9.7906,-4.9437,0;9.9737,-4.2607,0;3.2196,-3.4377,0;3.7197,-2.5717,0;5.2018,-2.5049,0;
Duplicates	CHEMBL5194344
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194344.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194344.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194344.sdf