CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193273_p0_t1 (2535753)

Formula C₁₆H₂₀N₃O₅S

MW 366.41

InChIKey MKSMWLWYNATSCV-XFKBHRACNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.8612

PSA 140.2

MR 95.8768

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.42771

PM7_Total_Energy_ev -4436.93404

PM7_Electronic_Energy_ev -33741.57068

PM7_Dipole_Debye 13.60036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.257

PM7_LUMO_Energy_ev -4.764

PM7_COSMO_Area_square_ang 350.78

PM7_COSMO_Volue_cubic_ang 419.57

PM7_Electron_Affinity_ev 4.764

PM7_Ionization_Energy_ev 13.257

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -9.0105

PM7_Electronigativity_ev 9.0105

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 9.559532585658777

OPENEYE_Name (2-methoxy-4-nitro-phenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]ammonium

SMILES c1cc(cc(c1C[NH2+]CCc2ccc(cc2)S(=O)(=O)N)OC)N(=O)=O

Canonical_SMILES COc1cc(ccc1C[NH2+]CCc1ccc(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)/p+1/fC16H20N3O5S/h18H,17H2/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:13,2,3,1,4,5,6,14,16,7,15,8,9,10,12,11,17,19,18,20,21,22,23,24,25/E:(2,3)(6,7)(20,21)(22,23)/F:m/E:m/CRV:19.5,25.6/rA:45nCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s7d9;s5d6;;s8;s9;s14;;s10;s15s16;d18;d18;;;s11s13;s12s17d22d23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;/rC:-.8675,.4975,0;-6.0681,3.4848,0;-5.205,4.9899,0;;-6.9401,3.9849,0;-6.077,5.49,0;.8675,1.5027,0;-5.205,3.9899,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.949,4.99,0;.866,3.5104,0;-4.3375,3.4925,0;-1.735,2.0001,0;-3.47,2.995,0;-8.684,5.9849,0;1.7328,-.0038,0;-2.6025,2.4976,0;2.5995,.495,0;1.7313,-1.0038,0;-8.3139,4.6199,0;-7.3191,6.3549,0;0,3.0104,0;-7.8165,5.4874,0;-1.3001,.2469,0;-6.0659,2.9848,0;-4.7724,5.2406,0;0,-.5,0;-7.3716,3.7323,0;-6.077,5.99,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-4.0888,3.9262,0;-4.5862,3.0587,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-9.1163,5.7336,0;-8.6855,6.4849,0;-2.8512,2.0638,0;-2.3538,2.9313,0;

Duplicates CHEMBL5193273_p0_t1;CHEMBL5193273_p7_t0;CHEMBL5193273_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193273_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193273_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193273_p0_t1.sdf

Formula	C₁₆H₂₀N₃O₅S
MW	366.41
InChIKey	MKSMWLWYNATSCV-XFKBHRACNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.8612
PSA	140.2
MR	95.8768
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.42771
PM7_Total_Energy_ev	-4436.93404
PM7_Electronic_Energy_ev	-33741.57068
PM7_Dipole_Debye	13.60036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.257
PM7_LUMO_Energy_ev	-4.764
PM7_COSMO_Area_square_ang	350.78
PM7_COSMO_Volue_cubic_ang	419.57
PM7_Electron_Affinity_ev	4.764
PM7_Ionization_Energy_ev	13.257
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-9.0105
PM7_Electronigativity_ev	9.0105
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	9.559532585658777
OPENEYE_Name	(2-methoxy-4-nitro-phenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]ammonium
SMILES	c1cc(cc(c1C[NH2+]CCc2ccc(cc2)S(=O)(=O)N)OC)N(=O)=O
Canonical_SMILES	COc1cc(ccc1C[NH2+]CCc1ccc(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)/p+1/fC16H20N3O5S/h18H,17H2/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:13,2,3,1,4,5,6,14,16,7,15,8,9,10,12,11,17,19,18,20,21,22,23,24,25/E:(2,3)(6,7)(20,21)(22,23)/F:m/E:m/CRV:19.5,25.6/rA:45nCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s7d9;s5d6;;s8;s9;s14;;s10;s15s16;d18;d18;;;s11s13;s12s17d22d23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;/rC:-.8675,.4975,0;-6.0681,3.4848,0;-5.205,4.9899,0;;-6.9401,3.9849,0;-6.077,5.49,0;.8675,1.5027,0;-5.205,3.9899,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.949,4.99,0;.866,3.5104,0;-4.3375,3.4925,0;-1.735,2.0001,0;-3.47,2.995,0;-8.684,5.9849,0;1.7328,-.0038,0;-2.6025,2.4976,0;2.5995,.495,0;1.7313,-1.0038,0;-8.3139,4.6199,0;-7.3191,6.3549,0;0,3.0104,0;-7.8165,5.4874,0;-1.3001,.2469,0;-6.0659,2.9848,0;-4.7724,5.2406,0;0,-.5,0;-7.3716,3.7323,0;-6.077,5.99,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-4.0888,3.9262,0;-4.5862,3.0587,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-9.1163,5.7336,0;-8.6855,6.4849,0;-2.8512,2.0638,0;-2.3538,2.9313,0;
Duplicates	CHEMBL5193273_p0_t1;CHEMBL5193273_p7_t0;CHEMBL5193273_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193273_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193273_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193273_p0_t1.sdf