CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193773 (2536315)

Formula C₂₁H₁₉N₃O₄S

MW 409.46

InChIKey LUVHXIQEOFABDN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.3222

PSA 106.1

MR 109.257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.33151

PM7_Total_Energy_ev -4750.87783

PM7_Electronic_Energy_ev -35266.43669

PM7_Dipole_Debye 2.24535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 426.92

PM7_COSMO_Volue_cubic_ang 465.33

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -4.7565

PM7_Electronigativity_ev 4.7565

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 2.7941573731011484

OPENEYE_Name [4-[(~{E})-[[2-(2-pyridyl)acetyl]hydrazono]methyl]phenyl] 4-methylbenzenesulfonate

SMILES c1ccnc(c1)CC(=O)NN=Cc2ccc(cc2)OS(=O)(=O)c3ccc(cc3)C

Canonical_SMILES O=C(Cc1ccccn1)N/N=C/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C

InChI 1/C21H19N3O4S/c1-16-5-11-20(12-6-16)29(26,27)28-19-9-7-17(8-10-19)15-23-24-21(25)14-18-4-2-3-13-22-18/h2-13,15H,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H19N3O4S/c1-16-5-11-20(12-6-16)29(26,27)28-19-9-7-17(8-10-19)15-23-24-21(25)14-18-4-2-3-13-22-18/h2-13,15H,14H2,1H3,(H,24,25)/b23-15+

AuxInfo 1/1/N:20,1,2,11,5,6,3,4,7,8,9,10,12,21,18,14,13,17,15,16,19,22,23,24,25,26,27,28,29/E:(5,6)(7,8)(9,10)(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;s13;;s14;s17s19;d12s17;w18;s19s23;d19;;;s15;s16d26d27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s20;s20;s20;s21;s21;s24;/rC:;-.8675,.4975,0;4.3434,6.4925,0;5.2065,4.9874,0;8.4834,10.8734,0;6.7484,10.8785,0;5.2154,6.9925,0;6.0785,5.4874,0;8.4804,9.8682,0;6.7454,9.8733,0;.8675,.4975,0;-.8675,1.5027,0;4.3434,5.4925,0;7.6174,11.3734,0;6.0874,6.4925,0;7.6114,9.363,0;.8675,1.5027,0;3.4759,4.995,0;2.6025,2.4976,0;7.6203,12.3734,0;1.735,2.0001,0;0,2.0104,0;3.4729,3.995,0;2.6054,3.4976,0;3.467,1.995,0;8.6085,8.3601,0;6.6085,8.366,0;7.6055,7.363,0;7.6085,8.363,0;0,-.5,0;-1.3001,.2469,0;3.9108,6.7431,0;5.2043,4.4874,0;8.9168,11.1227,0;6.3165,11.1304,0;5.2154,7.4925,0;6.51,5.2349,0;8.9134,9.6182,0;6.3109,9.6259,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0436,5.2463,0;7.1203,12.3749,0;8.1203,12.3719,0;7.6218,12.8734,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1732,3.7489,0;

Duplicates CHEMBL5193773

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193773.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193773.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193773.sdf

Formula	C₂₁H₁₉N₃O₄S
MW	409.46
InChIKey	LUVHXIQEOFABDN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.3222
PSA	106.1
MR	109.257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.33151
PM7_Total_Energy_ev	-4750.87783
PM7_Electronic_Energy_ev	-35266.43669
PM7_Dipole_Debye	2.24535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	426.92
PM7_COSMO_Volue_cubic_ang	465.33
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-4.7565
PM7_Electronigativity_ev	4.7565
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	2.7941573731011484
OPENEYE_Name	[4-[(~{E})-[[2-(2-pyridyl)acetyl]hydrazono]methyl]phenyl] 4-methylbenzenesulfonate
SMILES	c1ccnc(c1)CC(=O)NN=Cc2ccc(cc2)OS(=O)(=O)c3ccc(cc3)C
Canonical_SMILES	O=C(Cc1ccccn1)N/N=C/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C
InChI	1/C21H19N3O4S/c1-16-5-11-20(12-6-16)29(26,27)28-19-9-7-17(8-10-19)15-23-24-21(25)14-18-4-2-3-13-22-18/h2-13,15H,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H19N3O4S/c1-16-5-11-20(12-6-16)29(26,27)28-19-9-7-17(8-10-19)15-23-24-21(25)14-18-4-2-3-13-22-18/h2-13,15H,14H2,1H3,(H,24,25)/b23-15+
AuxInfo	1/1/N:20,1,2,11,5,6,3,4,7,8,9,10,12,21,18,14,13,17,15,16,19,22,23,24,25,26,27,28,29/E:(5,6)(7,8)(9,10)(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;s13;;s14;s17s19;d12s17;w18;s19s23;d19;;;s15;s16d26d27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s20;s20;s20;s21;s21;s24;/rC:;-.8675,.4975,0;4.3434,6.4925,0;5.2065,4.9874,0;8.4834,10.8734,0;6.7484,10.8785,0;5.2154,6.9925,0;6.0785,5.4874,0;8.4804,9.8682,0;6.7454,9.8733,0;.8675,.4975,0;-.8675,1.5027,0;4.3434,5.4925,0;7.6174,11.3734,0;6.0874,6.4925,0;7.6114,9.363,0;.8675,1.5027,0;3.4759,4.995,0;2.6025,2.4976,0;7.6203,12.3734,0;1.735,2.0001,0;0,2.0104,0;3.4729,3.995,0;2.6054,3.4976,0;3.467,1.995,0;8.6085,8.3601,0;6.6085,8.366,0;7.6055,7.363,0;7.6085,8.363,0;0,-.5,0;-1.3001,.2469,0;3.9108,6.7431,0;5.2043,4.4874,0;8.9168,11.1227,0;6.3165,11.1304,0;5.2154,7.4925,0;6.51,5.2349,0;8.9134,9.6182,0;6.3109,9.6259,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0436,5.2463,0;7.1203,12.3749,0;8.1203,12.3719,0;7.6218,12.8734,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1732,3.7489,0;
Duplicates	CHEMBL5193773
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193773.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193773.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193773.sdf