CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193719 (2536251)

Formula C₁₅H₁₅N₃O₄S

MW 333.36

InChIKey LQHCEEIJRIFWQB-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 3

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 2.51

logP 3.496

PSA 116.24

MR 87.2344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.82384

PM7_Total_Energy_ev -3960.38315

PM7_Electronic_Energy_ev -26217.60569

PM7_Dipole_Debye 8.36851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 343.89

PM7_COSMO_Volue_cubic_ang 368.44

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.9705911531279177

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

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

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=Cc1ccc(cc1)O

InChI 1/C15H15N3O4S/c1-23(21,22)14-8-4-12(5-9-14)17-15(20)18-16-10-11-2-6-13(19)7-3-11/h2-10,19H,1H3,(H2,17,18,20)/f/h17-18H

InChI_3D 1S/C15H15N3O4S/c1-23(21,22)14-8-4-12(5-9-14)17-15(20)18-16-10-11-2-6-13(19)7-3-11/h2-10,19H,1H3,(H2,17,18,20)/b16-10-

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,13,9,10,11,12,14,16,17,18,22,19,20,21,23/E:(2,3)(4,5)(6,7)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;w13;s10s14;s14s16;d14;;;s11;s12s15d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s15;s17;s18;s22;/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;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;-.433,-1.25,0;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 CHEMBL5193719

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193719.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193719.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193719.sdf

Formula	C₁₅H₁₅N₃O₄S
MW	333.36
InChIKey	LQHCEEIJRIFWQB-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	3
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	2.51
logP	3.496
PSA	116.24
MR	87.2344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.82384
PM7_Total_Energy_ev	-3960.38315
PM7_Electronic_Energy_ev	-26217.60569
PM7_Dipole_Debye	8.36851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	343.89
PM7_COSMO_Volue_cubic_ang	368.44
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.9705911531279177
OPENEYE_Name	1-[(~{Z})-(4-hydroxyphenyl)methyleneamino]-3-(4-methylsulfonylphenyl)urea
SMILES	c1cc(ccc1C=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)O
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=Cc1ccc(cc1)O
InChI	1/C15H15N3O4S/c1-23(21,22)14-8-4-12(5-9-14)17-15(20)18-16-10-11-2-6-13(19)7-3-11/h2-10,19H,1H3,(H2,17,18,20)/f/h17-18H
InChI_3D	1S/C15H15N3O4S/c1-23(21,22)14-8-4-12(5-9-14)17-15(20)18-16-10-11-2-6-13(19)7-3-11/h2-10,19H,1H3,(H2,17,18,20)/b16-10-
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,13,9,10,11,12,14,16,17,18,22,19,20,21,23/E:(2,3)(4,5)(6,7)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;w13;s10s14;s14s16;d14;;;s11;s12s15d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s15;s17;s18;s22;/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;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;-.433,-1.25,0;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	CHEMBL5193719
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193719.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193719.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193719.sdf