CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193249 (2535727)

Formula C₁₆H₁₇N₃O₄S

MW 347.39

InChIKey KWCOCDJLIFAVGC-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.8861

PSA 116.24

MR 92.0414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.72775

PM7_Total_Energy_ev -4110.48769

PM7_Electronic_Energy_ev -28384.53916

PM7_Dipole_Debye 8.3836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 361.28

PM7_COSMO_Volue_cubic_ang 391.87

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.81837359939933

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

SMILES c1cc(ccc1C(=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)C)O

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

InChI 1/C16H17N3O4S/c1-11(12-3-7-14(20)8-4-12)18-19-16(21)17-13-5-9-15(10-6-13)24(2,22)23/h3-10,20H,1-2H3,(H2,17,19,21)/f/h17,19H

InChI_3D 1S/C16H17N3O4S/c1-11(12-3-7-14(20)8-4-12)18-19-16(21)17-13-5-9-15(10-6-13)24(2,22)23/h3-10,20H,1-2H3,(H2,17,19,21)/b18-11-

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,13,9,10,11,12,14,18,17,19,23,20,21,22,24/E:(3,4)(5,6)(7,8)(9,10)(22,23)/F:m/E:m/CRV:24.6/rA:41nCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;w13;s10s14;s14s17;d14;;;s11;s12s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s18;s19;s23;/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;-2.5981,-2.5,0;-4.7052,-6.8712,0;-5.7052,-5.1392,0;0,3.0104,0;-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;-.433,3.2604,0;

Duplicates CHEMBL5193249

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193249.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193249.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193249.sdf

Formula	C₁₆H₁₇N₃O₄S
MW	347.39
InChIKey	KWCOCDJLIFAVGC-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.8861
PSA	116.24
MR	92.0414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.72775
PM7_Total_Energy_ev	-4110.48769
PM7_Electronic_Energy_ev	-28384.53916
PM7_Dipole_Debye	8.3836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	361.28
PM7_COSMO_Volue_cubic_ang	391.87
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.81837359939933
OPENEYE_Name	1-[(~{Z})-1-(4-hydroxyphenyl)ethylideneamino]-3-(4-methylsulfonylphenyl)urea
SMILES	c1cc(ccc1C(=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)C)O
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=C(c1ccc(cc1)O)/C
InChI	1/C16H17N3O4S/c1-11(12-3-7-14(20)8-4-12)18-19-16(21)17-13-5-9-15(10-6-13)24(2,22)23/h3-10,20H,1-2H3,(H2,17,19,21)/f/h17,19H
InChI_3D	1S/C16H17N3O4S/c1-11(12-3-7-14(20)8-4-12)18-19-16(21)17-13-5-9-15(10-6-13)24(2,22)23/h3-10,20H,1-2H3,(H2,17,19,21)/b18-11-
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,13,9,10,11,12,14,18,17,19,23,20,21,22,24/E:(3,4)(5,6)(7,8)(9,10)(22,23)/F:m/E:m/CRV:24.6/rA:41nCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;w13;s10s14;s14s17;d14;;;s11;s12s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s18;s19;s23;/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;-2.5981,-2.5,0;-4.7052,-6.8712,0;-5.7052,-5.1392,0;0,3.0104,0;-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;-.433,3.2604,0;
Duplicates	CHEMBL5193249
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193249.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193249.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193249.sdf