CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195788_t0 (2538519)

Formula C₁₅H₁₅N₃O₆S

MW 365.36

InChIKey YQUJDVSAVGZGJJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 3.4902

PSA 144.75

MR 89.2027

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.49434

PM7_Total_Energy_ev -4547.20286

PM7_Electronic_Energy_ev -34617.66272

PM7_Dipole_Debye 3.82799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.888

PM7_LUMO_Energy_ev -1.527

PM7_COSMO_Area_square_ang 322.97

PM7_COSMO_Volue_cubic_ang 402.51

PM7_Electron_Affinity_ev 1.527

PM7_Ionization_Energy_ev 9.888

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -5.7075

PM7_Electronigativity_ev 5.7075

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 3.896131593110872

OPENEYE_Name 2-[3-nitro-~{N}-(o-tolylsulfonyl)anilino]ethanehydroxamic acid

SMILES c1ccc(c(c1)C)S(=O)(=O)N(c2cccc(c2)[N+](=O)[O-])CC(=O)NO

Canonical_SMILES ONC(=O)CN(S(=O)(=O)c1ccccc1C)c1cccc(c1)[N](=O)O

InChI 1/C15H15N3O6S/c1-11-5-2-3-8-14(11)25(23,24)17(10-15(19)16-20)12-6-4-7-13(9-12)18(21)22/h2-9,20H,10H2,1H3,(H,16,19)/f/h16H

InChI_3D 1S/C15H16N3O6S/c1-11-5-2-3-8-14(11)25(23,24)17(10-15(19)16-20)12-6-4-7-13(9-12)18(21)22/h2-9,20H,10H2,1H3,(H,16,19)(H,21,22)

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,15,9,10,11,12,13,16,17,18,20,24,19,21,22,23,25/E:(21,22)(23,24)/F:m/E:m/CRV:18.5,25.6/rA:40cCCCCCCCCCCCCCCCNNN+O-OOOOOSHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;d7s9;;s9;s13;s13;s10s15;s11;s18;d13;d18;;;s16;s12s17d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s24;/rC:;-.8675,.4975,0;-3.2505,4.8829,0;.8675,.4975,0;-2.3823,4.3866,0;-3.252,5.8881,0;-.8675,1.5027,0;-1.517,5.8906,0;.8675,1.5027,0;-1.5155,4.8854,0;-2.3852,6.397,0;0,2.0104,0;1.7321,5.0104,0;2.3856,2.3732,0;.866,4.5104,0;1.7321,6.0104,0;0,4.0104,0;-2.3867,7.397,0;-3.2534,7.8958,0;2.5981,4.5104,0;-1.5214,7.8983,0;-1,3.0104,0;1,3.0104,0;2.5981,6.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.6828,4.6316,0;1.3001,.2469,0;-2.3816,3.8866,0;-3.6861,6.1362,0;-1.3012,1.7514,0;-1.0836,6.1399,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.116,4.0774,0;.616,4.9434,0;1.299,6.2604,0;2.5981,7.0104,0;

Duplicates CHEMBL5195788_t0;CHEMBL5195788_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195788_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195788_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195788_t0.sdf

Formula	C₁₅H₁₅N₃O₆S
MW	365.36
InChIKey	YQUJDVSAVGZGJJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	3.4902
PSA	144.75
MR	89.2027
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.49434
PM7_Total_Energy_ev	-4547.20286
PM7_Electronic_Energy_ev	-34617.66272
PM7_Dipole_Debye	3.82799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.888
PM7_LUMO_Energy_ev	-1.527
PM7_COSMO_Area_square_ang	322.97
PM7_COSMO_Volue_cubic_ang	402.51
PM7_Electron_Affinity_ev	1.527
PM7_Ionization_Energy_ev	9.888
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-5.7075
PM7_Electronigativity_ev	5.7075
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	3.896131593110872
OPENEYE_Name	2-[3-nitro-~{N}-(o-tolylsulfonyl)anilino]ethanehydroxamic acid
SMILES	c1ccc(c(c1)C)S(=O)(=O)N(c2cccc(c2)[N+](=O)[O-])CC(=O)NO
Canonical_SMILES	ONC(=O)CN(S(=O)(=O)c1ccccc1C)c1cccc(c1)[N](=O)O
InChI	1/C15H15N3O6S/c1-11-5-2-3-8-14(11)25(23,24)17(10-15(19)16-20)12-6-4-7-13(9-12)18(21)22/h2-9,20H,10H2,1H3,(H,16,19)/f/h16H
InChI_3D	1S/C15H16N3O6S/c1-11-5-2-3-8-14(11)25(23,24)17(10-15(19)16-20)12-6-4-7-13(9-12)18(21)22/h2-9,20H,10H2,1H3,(H,16,19)(H,21,22)
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,15,9,10,11,12,13,16,17,18,20,24,19,21,22,23,25/E:(21,22)(23,24)/F:m/E:m/CRV:18.5,25.6/rA:40cCCCCCCCCCCCCCCCNNN+O-OOOOOSHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;d7s9;;s9;s13;s13;s10s15;s11;s18;d13;d18;;;s16;s12s17d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s24;/rC:;-.8675,.4975,0;-3.2505,4.8829,0;.8675,.4975,0;-2.3823,4.3866,0;-3.252,5.8881,0;-.8675,1.5027,0;-1.517,5.8906,0;.8675,1.5027,0;-1.5155,4.8854,0;-2.3852,6.397,0;0,2.0104,0;1.7321,5.0104,0;2.3856,2.3732,0;.866,4.5104,0;1.7321,6.0104,0;0,4.0104,0;-2.3867,7.397,0;-3.2534,7.8958,0;2.5981,4.5104,0;-1.5214,7.8983,0;-1,3.0104,0;1,3.0104,0;2.5981,6.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.6828,4.6316,0;1.3001,.2469,0;-2.3816,3.8866,0;-3.6861,6.1362,0;-1.3012,1.7514,0;-1.0836,6.1399,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.116,4.0774,0;.616,4.9434,0;1.299,6.2604,0;2.5981,7.0104,0;
Duplicates	CHEMBL5195788_t0;CHEMBL5195788_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195788_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195788_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195788_t0.sdf