CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191261_t0 (2533554)

Formula C₁₆H₁₆N₄O₅S

MW 376.39

InChIKey ITGIQHUJMPASCZ-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 4.5033

PSA 145.67

MR 97.2599

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.39453

PM7_Total_Energy_ev -4575.38712

PM7_Electronic_Energy_ev -31883.69823

PM7_Dipole_Debye 6.75146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -1.864

PM7_COSMO_Area_square_ang 380.74

PM7_COSMO_Volue_cubic_ang 413.13

PM7_Electron_Affinity_ev 1.864

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -5.7095

PM7_Electronigativity_ev 5.7095

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 4.238511279417501

OPENEYE_Name 1-(4-methylsulfonylphenyl)-3-[(~{Z})-1-(4-nitrophenyl)ethylideneamino]urea

SMILES c1cc(ccc1C(=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)C)[N+](=O)[O-]

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=C(c1ccc(cc1)[N](=O)O)/C

InChI 1/C16H16N4O5S/c1-11(12-3-7-14(8-4-12)20(22)23)18-19-16(21)17-13-5-9-15(10-6-13)26(2,24)25/h3-10H,1-2H3,(H2,17,19,21)/f/h17,19H

InChI_3D 1S/C16H17N4O5S/c1-11(12-3-7-14(8-4-12)20(22)23)18-19-16(21)17-13-5-9-15(10-6-13)26(2,24)25/h3-10H,1-2H3,(H,22,23)(H2,17,19,21)/b18-11-

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,13,9,10,11,12,14,18,17,19,20,22,21,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(22,23)(24,25)/F:m/E:m/CRV:20.5,26.6/rA:42nCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;w13;s10s14;s14s17;s11;s20;d14;d20;;;s12s16d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5952,-5.5,0;-3.4627,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4657,-6.0026,0;-4.3332,-4.5001,0;;-2.5981,-4.5,0;0,2.0104,0;-4.3391,-5.5052,0;0,-1,0;-1.7321,-3,0;.866,-1.5,0;-6.0712,-6.5052,0;-.866,-1.5,0;-1.7321,-4,0;-.866,-2.5,0;0,3.0104,0;-.866,3.5104,0;-2.5981,-2.5,0;.866,3.5104,0;-4.7052,-6.8712,0;-5.7052,-5.1392,0;-5.2052,-6.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,-5.7494,0;-3.4619,-3.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4642,-6.5026,0;-4.7655,-4.2488,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-5.8212,-6.9382,0;-6.3212,-6.0722,0;-6.5042,-6.7552,0;-1.299,-4.25,0;-.433,-2.75,0;

Duplicates CHEMBL5191261_t0;CHEMBL5191261_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191261_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191261_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191261_t0.sdf

Formula	C₁₆H₁₆N₄O₅S
MW	376.39
InChIKey	ITGIQHUJMPASCZ-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	4.5033
PSA	145.67
MR	97.2599
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.39453
PM7_Total_Energy_ev	-4575.38712
PM7_Electronic_Energy_ev	-31883.69823
PM7_Dipole_Debye	6.75146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-1.864
PM7_COSMO_Area_square_ang	380.74
PM7_COSMO_Volue_cubic_ang	413.13
PM7_Electron_Affinity_ev	1.864
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-5.7095
PM7_Electronigativity_ev	5.7095
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	4.238511279417501
OPENEYE_Name	1-(4-methylsulfonylphenyl)-3-[(~{Z})-1-(4-nitrophenyl)ethylideneamino]urea
SMILES	c1cc(ccc1C(=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)C)[N+](=O)[O-]
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=C(c1ccc(cc1)[N](=O)O)/C
InChI	1/C16H16N4O5S/c1-11(12-3-7-14(8-4-12)20(22)23)18-19-16(21)17-13-5-9-15(10-6-13)26(2,24)25/h3-10H,1-2H3,(H2,17,19,21)/f/h17,19H
InChI_3D	1S/C16H17N4O5S/c1-11(12-3-7-14(8-4-12)20(22)23)18-19-16(21)17-13-5-9-15(10-6-13)26(2,24)25/h3-10H,1-2H3,(H,22,23)(H2,17,19,21)/b18-11-
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,13,9,10,11,12,14,18,17,19,20,22,21,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(22,23)(24,25)/F:m/E:m/CRV:20.5,26.6/rA:42nCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;w13;s10s14;s14s17;s11;s20;d14;d20;;;s12s16d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5952,-5.5,0;-3.4627,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4657,-6.0026,0;-4.3332,-4.5001,0;;-2.5981,-4.5,0;0,2.0104,0;-4.3391,-5.5052,0;0,-1,0;-1.7321,-3,0;.866,-1.5,0;-6.0712,-6.5052,0;-.866,-1.5,0;-1.7321,-4,0;-.866,-2.5,0;0,3.0104,0;-.866,3.5104,0;-2.5981,-2.5,0;.866,3.5104,0;-4.7052,-6.8712,0;-5.7052,-5.1392,0;-5.2052,-6.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,-5.7494,0;-3.4619,-3.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4642,-6.5026,0;-4.7655,-4.2488,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-5.8212,-6.9382,0;-6.3212,-6.0722,0;-6.5042,-6.7552,0;-1.299,-4.25,0;-.433,-2.75,0;
Duplicates	CHEMBL5191261_t0;CHEMBL5191261_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191261_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191261_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191261_t0.sdf