CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101413 (1493)

Formula C₁₉H₂₀N₄O₅S

MW 416.45

InChIKey AJXYMDJBIXFLCO-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.3558

PSA 122.14

MR 105.402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.50339

PM7_Total_Energy_ev -4998.61387

PM7_Electronic_Energy_ev -42349.89632

PM7_Dipole_Debye 2.978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.559

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 380.62

PM7_COSMO_Volue_cubic_ang 468.26

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 9.559

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -5.2765

PM7_Electronigativity_ev 5.2765

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 3.2506073847051957

OPENEYE_Name 3-(imidazol-1-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]benzenecarbohydroxamic acid

SMILES c1cc(c(c(c1)Cn2ccnc2)N(C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1c(cccc1C(=O)NO)Cn1ccnc1)C

InChI 1/C19H20N4O5S/c1-22(29(26,27)16-8-6-15(28-2)7-9-16)18-14(12-23-11-10-20-13-23)4-3-5-17(18)19(24)21-25/h3-11,13,25H,12H2,1-2H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H20N4O5S/c1-22(29(26,27)16-8-6-15(28-2)7-9-16)18-14(12-23-11-10-20-13-23)4-3-5-17(18)19(24)21-25/h3-11,13,25H,12H2,1-2H3,(H,21,24)

AuxInfo 1/1/N:17,18,1,3,2,4,5,6,7,8,9,19,10,12,14,15,11,13,16,20,22,23,21,24,27,25,26,28,29/E:(6,7)(8,9)(26,27)/F:m/E:m/CRV:29.6/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;d8;;s2;d3;d11s12;s4d5;s6d7;s11;;;s12;s8d10;s9s10s19;s16;s13s17;d16;;;s22;s14s18;s15s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s22;s27;/rC:-.3767,5.0413,0;.4856,5.5477,0;-.3751,4.0413,0;5.4855,5.6951,0;6.3598,4.1965,0;4.6173,5.1886,0;5.4915,3.69,0;;-.3065,.9519,0;1.3131,.9519,0;1.3584,5.049,0;.4976,3.5426,0;1.3688,4.0439,0;6.3524,5.1965,0;4.6158,4.1835,0;2.2207,5.5554,0;2.8928,2.1757,0;7.2117,6.7003,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2133,6.5554,0;2.8883,3.1757,0;3.0904,5.0619,0;3.2482,4.5434,0;4.2559,2.8158,0;3.0755,7.0618,0;7.2162,5.7003,0;3.7521,3.6796,0;-.8108,5.2894,0;.4827,6.0477,0;-.8074,3.79,0;5.484,6.1951,0;6.7942,3.949,0;4.1839,5.438,0;5.4952,3.19,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;3.3928,2.178,0;2.3928,2.1735,0;2.895,1.6757,0;6.7117,6.6981,0;7.7117,6.7026,0;7.2094,7.2003,0;.9992,2.5434,0;-.0008,2.5418,0;1.7784,6.8022,0;3.0718,7.5618,0;

Duplicates CHEMBL101413

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101413.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101413.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101413.sdf

Formula	C₁₉H₂₀N₄O₅S
MW	416.45
InChIKey	AJXYMDJBIXFLCO-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.3558
PSA	122.14
MR	105.402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.50339
PM7_Total_Energy_ev	-4998.61387
PM7_Electronic_Energy_ev	-42349.89632
PM7_Dipole_Debye	2.978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.559
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	380.62
PM7_COSMO_Volue_cubic_ang	468.26
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	9.559
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-5.2765
PM7_Electronigativity_ev	5.2765
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	3.2506073847051957
OPENEYE_Name	3-(imidazol-1-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]benzenecarbohydroxamic acid
SMILES	c1cc(c(c(c1)Cn2ccnc2)N(C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1c(cccc1C(=O)NO)Cn1ccnc1)C
InChI	1/C19H20N4O5S/c1-22(29(26,27)16-8-6-15(28-2)7-9-16)18-14(12-23-11-10-20-13-23)4-3-5-17(18)19(24)21-25/h3-11,13,25H,12H2,1-2H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H20N4O5S/c1-22(29(26,27)16-8-6-15(28-2)7-9-16)18-14(12-23-11-10-20-13-23)4-3-5-17(18)19(24)21-25/h3-11,13,25H,12H2,1-2H3,(H,21,24)
AuxInfo	1/1/N:17,18,1,3,2,4,5,6,7,8,9,19,10,12,14,15,11,13,16,20,22,23,21,24,27,25,26,28,29/E:(6,7)(8,9)(26,27)/F:m/E:m/CRV:29.6/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;d8;;s2;d3;d11s12;s4d5;s6d7;s11;;;s12;s8d10;s9s10s19;s16;s13s17;d16;;;s22;s14s18;s15s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s22;s27;/rC:-.3767,5.0413,0;.4856,5.5477,0;-.3751,4.0413,0;5.4855,5.6951,0;6.3598,4.1965,0;4.6173,5.1886,0;5.4915,3.69,0;;-.3065,.9519,0;1.3131,.9519,0;1.3584,5.049,0;.4976,3.5426,0;1.3688,4.0439,0;6.3524,5.1965,0;4.6158,4.1835,0;2.2207,5.5554,0;2.8928,2.1757,0;7.2117,6.7003,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2133,6.5554,0;2.8883,3.1757,0;3.0904,5.0619,0;3.2482,4.5434,0;4.2559,2.8158,0;3.0755,7.0618,0;7.2162,5.7003,0;3.7521,3.6796,0;-.8108,5.2894,0;.4827,6.0477,0;-.8074,3.79,0;5.484,6.1951,0;6.7942,3.949,0;4.1839,5.438,0;5.4952,3.19,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;3.3928,2.178,0;2.3928,2.1735,0;2.895,1.6757,0;6.7117,6.6981,0;7.7117,6.7026,0;7.2094,7.2003,0;.9992,2.5434,0;-.0008,2.5418,0;1.7784,6.8022,0;3.0718,7.5618,0;
Duplicates	CHEMBL101413
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101413.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101413.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101413.sdf