CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195892 (2538634)

Formula C₂₂H₁₉N₃O₄S

MW 421.47

InChIKey FQEILCHYQFZFDF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.8617

PSA 109.53

MR 116.371

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.29857

PM7_Total_Energy_ev -4873.91359

PM7_Electronic_Energy_ev -42435.36578

PM7_Dipole_Debye 8.51077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 367.74

PM7_COSMO_Volue_cubic_ang 477

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 3.1243696037666626

OPENEYE_Name ~{N}-(2-methoxyphenyl)-2-methyl-5-(4-oxo-3~{H}-phthalazin-1-yl)benzenesulfonamide

SMILES c1ccc2c(c1)c(n[nH]c2=O)c3ccc(c(c3)S(=O)(=O)Nc4ccccc4OC)C

Canonical_SMILES COc1ccccc1NS(=O)(=O)c1cc(ccc1C)c1n[nH]c(=O)c2c1cccc2

InChI 1/C22H19N3O4S/c1-14-11-12-15(21-16-7-3-4-8-17(16)22(26)24-23-21)13-20(14)30(27,28)25-18-9-5-6-10-19(18)29-2/h3-13,25H,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C22H19N3O4S/c1-14-11-12-15(21-16-7-3-4-8-17(16)22(26)24-23-21)13-20(14)30(27,28)25-18-9-5-6-10-19(18)29-2/h3-13,25H,1-2H3,(H,24,26)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,9,10,8,7,11,15,12,13,14,16,17,18,19,20,23,24,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;s4;;s7d11;d5;d6s13;s8;d9;d10s16;s11d15;s12s13;s14;s15;;d19;s20s23;s16;d20;;;s17s22;s18s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;0,1.0057,0;6.9405,-2.0082,0;7.8087,-2.5045,0;.8679,-.4978,0;.8679,1.5135,0;1.7383,-2.0001,0;1.7338,-3.0001,0;6.0737,-2.5069,0;7.8101,-3.5097,0;3.4734,-2.0029,0;2.6037,-1.4989,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-3.5041,0;6.0751,-3.5121,0;6.9433,-4.0186,0;3.4778,-3.008,0;2.6038,-.4989,0;2.6012,1.5124,0;2.599,-4.504,0;7.8114,-5.5174,0;3.4748,.0022,0;3.4735,1.0079,0;5.2083,-4.0107,0;2.5985,2.5124,0;4.8444,-2.6441,0;3.8417,-4.3746,0;6.9446,-5.0186,0;4.343,-3.5094,0;-.4327,-.2506,0;-.4337,1.2544,0;6.9398,-1.5082,0;8.241,-2.2533,0;.8677,-.9978,0;.8679,2.0135,0;1.3057,-1.7494,0;1.3001,-3.2488,0;5.6407,-2.2568,0;8.2442,-3.7578,0;3.9061,-1.7523,0;3.099,-4.5063,0;2.099,-4.5018,0;2.5968,-5.004,0;8.0608,-5.084,0;7.562,-5.9507,0;8.2447,-5.7668,0;3.9064,1.258,0;5.2075,-4.5107,0;

Duplicates CHEMBL5195892

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195892.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195892.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195892.sdf

Formula	C₂₂H₁₉N₃O₄S
MW	421.47
InChIKey	FQEILCHYQFZFDF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.8617
PSA	109.53
MR	116.371
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.29857
PM7_Total_Energy_ev	-4873.91359
PM7_Electronic_Energy_ev	-42435.36578
PM7_Dipole_Debye	8.51077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	367.74
PM7_COSMO_Volue_cubic_ang	477
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	3.1243696037666626
OPENEYE_Name	~{N}-(2-methoxyphenyl)-2-methyl-5-(4-oxo-3~{H}-phthalazin-1-yl)benzenesulfonamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)c3ccc(c(c3)S(=O)(=O)Nc4ccccc4OC)C
Canonical_SMILES	COc1ccccc1NS(=O)(=O)c1cc(ccc1C)c1n[nH]c(=O)c2c1cccc2
InChI	1/C22H19N3O4S/c1-14-11-12-15(21-16-7-3-4-8-17(16)22(26)24-23-21)13-20(14)30(27,28)25-18-9-5-6-10-19(18)29-2/h3-13,25H,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H19N3O4S/c1-14-11-12-15(21-16-7-3-4-8-17(16)22(26)24-23-21)13-20(14)30(27,28)25-18-9-5-6-10-19(18)29-2/h3-13,25H,1-2H3,(H,24,26)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,9,10,8,7,11,15,12,13,14,16,17,18,19,20,23,24,25,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;s4;;s7d11;d5;d6s13;s8;d9;d10s16;s11d15;s12s13;s14;s15;;d19;s20s23;s16;d20;;;s17s22;s18s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;0,1.0057,0;6.9405,-2.0082,0;7.8087,-2.5045,0;.8679,-.4978,0;.8679,1.5135,0;1.7383,-2.0001,0;1.7338,-3.0001,0;6.0737,-2.5069,0;7.8101,-3.5097,0;3.4734,-2.0029,0;2.6037,-1.4989,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-3.5041,0;6.0751,-3.5121,0;6.9433,-4.0186,0;3.4778,-3.008,0;2.6038,-.4989,0;2.6012,1.5124,0;2.599,-4.504,0;7.8114,-5.5174,0;3.4748,.0022,0;3.4735,1.0079,0;5.2083,-4.0107,0;2.5985,2.5124,0;4.8444,-2.6441,0;3.8417,-4.3746,0;6.9446,-5.0186,0;4.343,-3.5094,0;-.4327,-.2506,0;-.4337,1.2544,0;6.9398,-1.5082,0;8.241,-2.2533,0;.8677,-.9978,0;.8679,2.0135,0;1.3057,-1.7494,0;1.3001,-3.2488,0;5.6407,-2.2568,0;8.2442,-3.7578,0;3.9061,-1.7523,0;3.099,-4.5063,0;2.099,-4.5018,0;2.5968,-5.004,0;8.0608,-5.084,0;7.562,-5.9507,0;8.2447,-5.7668,0;3.9064,1.258,0;5.2075,-4.5107,0;
Duplicates	CHEMBL5195892
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195892.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195892.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195892.sdf