CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195403 (2538116)

Formula C₁₆H₁₇N₃O₄S

MW 347.39

InChIKey APZISZYJCCWFPT-VEWCPZSHNA-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 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.799

PSA 105.24

MR 91.7034

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.70686

PM7_Total_Energy_ev -4109.89586

PM7_Electronic_Energy_ev -28120.31678

PM7_Dipole_Debye 7.67729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 363.78

PM7_COSMO_Volue_cubic_ang 390.75

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 2.851836851982172

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

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

Canonical_SMILES COc1ccc(cc1)/C=NNC(=O)Nc1ccc(cc1)S(=O)(=O)C

InChI 1/C16H17N3O4S/c1-23-14-7-3-12(4-8-14)11-17-19-16(20)18-13-5-9-15(10-6-13)24(2,21)22/h3-11H,1-2H3,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C16H17N3O4S/c1-23-14-7-3-12(4-8-14)11-17-19-16(20)18-13-5-9-15(10-6-13)24(2,21)22/h3-11H,1-2H3,(H2,18,19,20)/b17-11-

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,13,9,10,11,12,14,17,18,19,20,21,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(21,22)/F:m/E:m/CRV:24.6/rA:41nCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;w13;s10s14;s14s17;d14;;;s11s15;s12s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s13;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;-.866,3.5104,0;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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;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 CHEMBL5195403

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195403.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195403.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195403.sdf

Formula	C₁₆H₁₇N₃O₄S
MW	347.39
InChIKey	APZISZYJCCWFPT-VEWCPZSHNA-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	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.799
PSA	105.24
MR	91.7034
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.70686
PM7_Total_Energy_ev	-4109.89586
PM7_Electronic_Energy_ev	-28120.31678
PM7_Dipole_Debye	7.67729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	363.78
PM7_COSMO_Volue_cubic_ang	390.75
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	2.851836851982172
OPENEYE_Name	1-[(~{Z})-(4-methoxyphenyl)methyleneamino]-3-(4-methylsulfonylphenyl)urea
SMILES	c1cc(ccc1C=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)/C=NNC(=O)Nc1ccc(cc1)S(=O)(=O)C
InChI	1/C16H17N3O4S/c1-23-14-7-3-12(4-8-14)11-17-19-16(20)18-13-5-9-15(10-6-13)24(2,21)22/h3-11H,1-2H3,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C16H17N3O4S/c1-23-14-7-3-12(4-8-14)11-17-19-16(20)18-13-5-9-15(10-6-13)24(2,21)22/h3-11H,1-2H3,(H2,18,19,20)/b17-11-
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,13,9,10,11,12,14,17,18,19,20,21,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(21,22)/F:m/E:m/CRV:24.6/rA:41nCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;w13;s10s14;s14s17;d14;;;s11s15;s12s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s13;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;-.866,3.5104,0;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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;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	CHEMBL5195403
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195403.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195403.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195403.sdf