CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192320 (2534696)

Formula C₁₅H₁₄ClN₃O₃S

MW 351.81

InChIKey RAFAOHZNOSWFED-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 3

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 4.01

logP 4.4438

PSA 96.01

MR 90.2214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.91575

PM7_Total_Energy_ev -3918.47513

PM7_Electronic_Energy_ev -25970.44781

PM7_Dipole_Debye 6.75318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 353.98

PM7_COSMO_Volue_cubic_ang 380.36

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -5.298

PM7_Electronigativity_ev 5.298

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 3.353501075268817

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

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

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

InChI 1/C15H14ClN3O3S/c1-23(21,22)14-8-6-13(7-9-14)18-15(20)19-17-10-11-2-4-12(16)5-3-11/h2-10H,1H3,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C15H14ClN3O3S/c1-23(21,22)14-8-6-13(7-9-14)18-15(20)19-17-10-11-2-4-12(16)5-3-11/h2-10H,1H3,(H2,18,19,20)/b17-10-

AuxInfo 1/1/N:15,1,2,7,8,3,4,5,6,13,9,12,10,11,14,23,16,17,18,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;w13;s10s14;s14s16;d14;;;s11s15d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s15;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;2.5952,-5.5,0;3.4627,-3.9975,0;3.4657,-6.0026,0;4.3332,-4.5001,0;-.8675,1.5027,0;.8675,1.5027,0;;2.5981,-4.5,0;4.3391,-5.5052,0;0,2.0104,0;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;5.2052,-6.0052,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1618,-5.7494,0;3.4619,-3.4975,0;3.4642,-6.5026,0;4.7655,-4.2488,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.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;

Duplicates CHEMBL5192320

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192320.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192320.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192320.sdf

Formula	C₁₅H₁₄ClN₃O₃S
MW	351.81
InChIKey	RAFAOHZNOSWFED-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	3
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	4.01
logP	4.4438
PSA	96.01
MR	90.2214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.91575
PM7_Total_Energy_ev	-3918.47513
PM7_Electronic_Energy_ev	-25970.44781
PM7_Dipole_Debye	6.75318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	353.98
PM7_COSMO_Volue_cubic_ang	380.36
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-5.298
PM7_Electronigativity_ev	5.298
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	3.353501075268817
OPENEYE_Name	1-[(~{Z})-(4-chlorophenyl)methyleneamino]-3-(4-methylsulfonylphenyl)urea
SMILES	c1cc(ccc1C=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=Cc1ccc(cc1)Cl
InChI	1/C15H14ClN3O3S/c1-23(21,22)14-8-6-13(7-9-14)18-15(20)19-17-10-11-2-4-12(16)5-3-11/h2-10H,1H3,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C15H14ClN3O3S/c1-23(21,22)14-8-6-13(7-9-14)18-15(20)19-17-10-11-2-4-12(16)5-3-11/h2-10H,1H3,(H2,18,19,20)/b17-10-
AuxInfo	1/1/N:15,1,2,7,8,3,4,5,6,13,9,12,10,11,14,23,16,17,18,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;w13;s10s14;s14s16;d14;;;s11s15d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s15;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;2.5952,-5.5,0;3.4627,-3.9975,0;3.4657,-6.0026,0;4.3332,-4.5001,0;-.8675,1.5027,0;.8675,1.5027,0;;2.5981,-4.5,0;4.3391,-5.5052,0;0,2.0104,0;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;5.2052,-6.0052,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1618,-5.7494,0;3.4619,-3.4975,0;3.4642,-6.5026,0;4.7655,-4.2488,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.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;
Duplicates	CHEMBL5192320
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192320.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192320.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192320.sdf