CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193273_p0_t0 (2535752)

Formula C₁₆H₁₉N₃O₅S

MW 365.4

InChIKey MKSMWLWYNATSCV-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 4.1697

PSA 139.46

MR 93.0386

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.8396

PM7_Total_Energy_ev -4429.83275

PM7_Electronic_Energy_ev -30662.74548

PM7_Dipole_Debye 4.11359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 381

PM7_COSMO_Volue_cubic_ang 414.64

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -5.465

PM7_Electronigativity_ev 5.465

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 3.7008952912019826

OPENEYE_Name 4-[2-[(2-methoxy-4-nitro-phenyl)methylamino]ethyl]benzenesulfonamide

SMILES c1cc(cc(c1CNCCc2ccc(cc2)S(=O)(=O)N)OC)[N+](=O)[O-]

Canonical_SMILES COc1cc(ccc1CNCCc1ccc(cc1)S(=O)(=O)N)[N](=O)O

InChI 1/C16H19N3O5S/c1-24-16-10-14(19(20)21)5-4-13(16)11-18-9-8-12-2-6-15(7-3-12)25(17,22)23/h2-7,10,18H,8-9,11H2,1H3,(H2,17,22,23)/f/h17H2

InChI_3D 1S/C16H20N3O5S/c1-24-16-10-14(19(20)21)5-4-13(16)11-18-9-8-12-2-6-15(7-3-12)25(17,22)23/h2-7,10,18H,8-9,11H2,1H3,(H,20,21)(H2,17,22,23)

AuxInfo 1/1/N:13,2,3,1,4,5,6,14,16,7,15,8,9,10,12,11,17,18,19,20,21,22,23,24,25/E:(2,3)(6,7)(20,21)(22,23)/F:m/E:m/CRV:19.5,25.6/rA:44nCCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s7d9;s5d6;;s8;s9;s14;;s15s16;s10;s19;d19;;;s11s13;s12s17d22d23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;-6.0622,1.4899,0;-5.1903,-.0101,0;;-6.9313,.9847,0;-6.0593,-.5153,0;.8675,1.5027,0;-5.1961,.9899,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.9342,-.0204,0;.866,3.5104,0;-4.3316,1.4925,0;-1.735,2.0001,0;-3.467,1.995,0;-8.6633,-1.0255,0;-2.6025,2.4976,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-8.3013,.3416,0;-7.2962,-1.3875,0;0,3.0104,0;-7.7988,-.523,0;-1.3001,.2469,0;-6.063,1.9899,0;-4.7562,-.2582,0;0,-.5,0;-7.3643,1.2347,0;-6.0564,-1.0152,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-4.0803,1.0602,0;-4.5829,1.9248,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.2158,1.5628,0;-3.7183,2.4273,0;-9.0971,-.7768,0;-8.6618,-1.5255,0;-2.604,2.9976,0;

Duplicates CHEMBL5193273_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193273_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193273_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193273_p0_t0.sdf

Formula	C₁₆H₁₉N₃O₅S
MW	365.4
InChIKey	MKSMWLWYNATSCV-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	4.1697
PSA	139.46
MR	93.0386
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.8396
PM7_Total_Energy_ev	-4429.83275
PM7_Electronic_Energy_ev	-30662.74548
PM7_Dipole_Debye	4.11359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	381
PM7_COSMO_Volue_cubic_ang	414.64
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-5.465
PM7_Electronigativity_ev	5.465
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	3.7008952912019826
OPENEYE_Name	4-[2-[(2-methoxy-4-nitro-phenyl)methylamino]ethyl]benzenesulfonamide
SMILES	c1cc(cc(c1CNCCc2ccc(cc2)S(=O)(=O)N)OC)[N+](=O)[O-]
Canonical_SMILES	COc1cc(ccc1CNCCc1ccc(cc1)S(=O)(=O)N)[N](=O)O
InChI	1/C16H19N3O5S/c1-24-16-10-14(19(20)21)5-4-13(16)11-18-9-8-12-2-6-15(7-3-12)25(17,22)23/h2-7,10,18H,8-9,11H2,1H3,(H2,17,22,23)/f/h17H2
InChI_3D	1S/C16H20N3O5S/c1-24-16-10-14(19(20)21)5-4-13(16)11-18-9-8-12-2-6-15(7-3-12)25(17,22)23/h2-7,10,18H,8-9,11H2,1H3,(H,20,21)(H2,17,22,23)
AuxInfo	1/1/N:13,2,3,1,4,5,6,14,16,7,15,8,9,10,12,11,17,18,19,20,21,22,23,24,25/E:(2,3)(6,7)(20,21)(22,23)/F:m/E:m/CRV:19.5,25.6/rA:44nCCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s7d9;s5d6;;s8;s9;s14;;s15s16;s10;s19;d19;;;s11s13;s12s17d22d23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;-6.0622,1.4899,0;-5.1903,-.0101,0;;-6.9313,.9847,0;-6.0593,-.5153,0;.8675,1.5027,0;-5.1961,.9899,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.9342,-.0204,0;.866,3.5104,0;-4.3316,1.4925,0;-1.735,2.0001,0;-3.467,1.995,0;-8.6633,-1.0255,0;-2.6025,2.4976,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-8.3013,.3416,0;-7.2962,-1.3875,0;0,3.0104,0;-7.7988,-.523,0;-1.3001,.2469,0;-6.063,1.9899,0;-4.7562,-.2582,0;0,-.5,0;-7.3643,1.2347,0;-6.0564,-1.0152,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-4.0803,1.0602,0;-4.5829,1.9248,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.2158,1.5628,0;-3.7183,2.4273,0;-9.0971,-.7768,0;-8.6618,-1.5255,0;-2.604,2.9976,0;
Duplicates	CHEMBL5193273_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193273_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193273_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193273_p0_t0.sdf