CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196732 (2539553)

Formula C₁₆H₁₇N₃O₃S

MW 331.39

InChIKey CPLGXIYIOKOFAS-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.1805

PSA 96.01

MR 90.0184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.34766

PM7_Total_Energy_ev -3815.06675

PM7_Electronic_Energy_ev -26331.80119

PM7_Dipole_Debye 8.58655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 352.08

PM7_COSMO_Volue_cubic_ang 381.46

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.820578813754904

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

SMILES c1ccc(cc1)C(=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)C

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=C(c1ccccc1)/C

InChI 1/C16H17N3O3S/c1-12(13-6-4-3-5-7-13)18-19-16(20)17-14-8-10-15(11-9-14)23(2,21)22/h3-11H,1-2H3,(H2,17,19,20)/f/h17,19H

InChI_3D 1S/C16H17N3O3S/c1-12(13-6-4-3-5-7-13)18-19-16(20)17-14-8-10-15(11-9-14)23(2,21)22/h3-11H,1-2H3,(H2,17,19,20)/b18-12-

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,13,10,11,12,14,18,17,19,20,21,22,23/E:(4,5)(6,7)(8,9)(10,11)(21,22)/F:m/E:m/CRV:23.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;s13;;w13;s11s14;s14s17;d14;;;s12s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2194,7.8854,0;-.6481,6.3829,0;-.6511,8.388,0;-1.5186,6.8855,0;0,2.0104,0;.2165,6.8854,0;-1.5246,7.8906,0;0,3.0104,0;1.732,5.0104,0;-.866,3.5104,0;-3.2566,8.8906,0;.866,3.5104,0;1.732,6.0104,0;.866,4.5104,0;2.5981,4.5104,0;-1.8906,9.2566,0;-2.8906,7.5246,0;-2.3906,8.3906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.6528,8.1348,0;-.6474,5.8829,0;-.6496,8.888,0;-1.9509,6.6342,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-3.0066,9.3236,0;-3.5066,8.4576,0;-3.6896,9.1406,0;2.1651,6.2604,0;.433,4.7604,0;

Duplicates CHEMBL5196732

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196732.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196732.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196732.sdf

Formula	C₁₆H₁₇N₃O₃S
MW	331.39
InChIKey	CPLGXIYIOKOFAS-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.1805
PSA	96.01
MR	90.0184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.34766
PM7_Total_Energy_ev	-3815.06675
PM7_Electronic_Energy_ev	-26331.80119
PM7_Dipole_Debye	8.58655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	352.08
PM7_COSMO_Volue_cubic_ang	381.46
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.820578813754904
OPENEYE_Name	1-(4-methylsulfonylphenyl)-3-[(~{Z})-1-phenylethylideneamino]urea
SMILES	c1ccc(cc1)C(=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=C(c1ccccc1)/C
InChI	1/C16H17N3O3S/c1-12(13-6-4-3-5-7-13)18-19-16(20)17-14-8-10-15(11-9-14)23(2,21)22/h3-11H,1-2H3,(H2,17,19,20)/f/h17,19H
InChI_3D	1S/C16H17N3O3S/c1-12(13-6-4-3-5-7-13)18-19-16(20)17-14-8-10-15(11-9-14)23(2,21)22/h3-11H,1-2H3,(H2,17,19,20)/b18-12-
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,13,10,11,12,14,18,17,19,20,21,22,23/E:(4,5)(6,7)(8,9)(10,11)(21,22)/F:m/E:m/CRV:23.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;s13;;w13;s11s14;s14s17;d14;;;s12s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2194,7.8854,0;-.6481,6.3829,0;-.6511,8.388,0;-1.5186,6.8855,0;0,2.0104,0;.2165,6.8854,0;-1.5246,7.8906,0;0,3.0104,0;1.732,5.0104,0;-.866,3.5104,0;-3.2566,8.8906,0;.866,3.5104,0;1.732,6.0104,0;.866,4.5104,0;2.5981,4.5104,0;-1.8906,9.2566,0;-2.8906,7.5246,0;-2.3906,8.3906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.6528,8.1348,0;-.6474,5.8829,0;-.6496,8.888,0;-1.9509,6.6342,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-3.0066,9.3236,0;-3.5066,8.4576,0;-3.6896,9.1406,0;2.1651,6.2604,0;.433,4.7604,0;
Duplicates	CHEMBL5196732
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196732.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196732.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196732.sdf