CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186367_t1 (2528224)

Formula C₁₅H₁₃ClN₂O₃S

MW 336.79

InChIKey BMRWNLIBQVWZOL-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.7438

PSA 97.97

MR 86.1779

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.17704

PM7_Total_Energy_ev -3718.87198

PM7_Electronic_Energy_ev -23625.27685

PM7_Dipole_Debye 3.7719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev -1.278

PM7_COSMO_Area_square_ang 341.15

PM7_COSMO_Volue_cubic_ang 366.51

PM7_Electron_Affinity_ev 1.278

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -5.555

PM7_Electronigativity_ev 5.555

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 3.6074380406827213

OPENEYE_Name 4-[(~{E})-[3-(4-chlorophenyl)-3-oxo-propylidene]amino]benzenesulfonamide

SMILES c1cc(ccc1C(=O)CC=Nc2ccc(cc2)S(=O)(=O)N)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)C/C=N/c1ccc(cc1)S(=O)(=O)N

InChI 1/C15H13ClN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-8,10H,9H2,(H2,17,20,21)/f/h17H2

InChI_3D 1S/C15H13ClN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-8,10H,9H2,(H2,17,20,21)/b18-10+

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,13,14,9,12,10,11,15,22,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;s13;s9s13;;s10w14;d15;;;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;4.3287,-1.4975,0;3.4612,-3,0;5.1992,-2.0001,0;4.3317,-3.5026,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4641,-2,0;5.2052,-3.0052,0;0,2.0104,0;.866,-1.5,0;1.7321,-2,0;0,-1,0;6.9372,-4.0052,0;2.5981,-1.5,0;-.866,-1.5,0;6.5712,-2.6392,0;5.5712,-4.3712,0;6.0712,-3.5052,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.328,-.9975,0;3.0278,-3.2494,0;5.6315,-1.7488,0;4.3303,-4.0026,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;1.7321,-2.5,0;7.3702,-3.7552,0;6.9372,-4.5052,0;

Duplicates CHEMBL5186367_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186367_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186367_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186367_t1.sdf

Formula	C₁₅H₁₃ClN₂O₃S
MW	336.79
InChIKey	BMRWNLIBQVWZOL-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.7438
PSA	97.97
MR	86.1779
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.17704
PM7_Total_Energy_ev	-3718.87198
PM7_Electronic_Energy_ev	-23625.27685
PM7_Dipole_Debye	3.7719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	-1.278
PM7_COSMO_Area_square_ang	341.15
PM7_COSMO_Volue_cubic_ang	366.51
PM7_Electron_Affinity_ev	1.278
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-5.555
PM7_Electronigativity_ev	5.555
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	3.6074380406827213
OPENEYE_Name	4-[(~{E})-[3-(4-chlorophenyl)-3-oxo-propylidene]amino]benzenesulfonamide
SMILES	c1cc(ccc1C(=O)CC=Nc2ccc(cc2)S(=O)(=O)N)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)C/C=N/c1ccc(cc1)S(=O)(=O)N
InChI	1/C15H13ClN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-8,10H,9H2,(H2,17,20,21)/f/h17H2
InChI_3D	1S/C15H13ClN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-8,10H,9H2,(H2,17,20,21)/b18-10+
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,13,14,9,12,10,11,15,22,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;s13;s9s13;;s10w14;d15;;;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;4.3287,-1.4975,0;3.4612,-3,0;5.1992,-2.0001,0;4.3317,-3.5026,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4641,-2,0;5.2052,-3.0052,0;0,2.0104,0;.866,-1.5,0;1.7321,-2,0;0,-1,0;6.9372,-4.0052,0;2.5981,-1.5,0;-.866,-1.5,0;6.5712,-2.6392,0;5.5712,-4.3712,0;6.0712,-3.5052,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.328,-.9975,0;3.0278,-3.2494,0;5.6315,-1.7488,0;4.3303,-4.0026,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;1.7321,-2.5,0;7.3702,-3.7552,0;6.9372,-4.5052,0;
Duplicates	CHEMBL5186367_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186367_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186367_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186367_t1.sdf