CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191646 (2533983)

Formula C₁₅H₁₃Cl₂N₃O₃S

MW 386.25

InChIKey OCMWUQIUORSDHO-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

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 4.62

logP 5.0972

PSA 96.01

MR 95.2314

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.97645

PM7_Total_Energy_ev -4171.9597

PM7_Electronic_Energy_ev -27987.07647

PM7_Dipole_Debye 5.75824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 370.57

PM7_COSMO_Volue_cubic_ang 402.41

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -5.4555

PM7_Electronigativity_ev 5.4555

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 3.6451292406613596

OPENEYE_Name 1-[(~{Z})-(2,4-dichlorophenyl)methyleneamino]-3-(4-methylsulfonylphenyl)urea

SMILES c1cc(cc(c1C=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)Cl)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=Cc1ccc(cc1Cl)Cl

InChI 1/C15H13Cl2N3O3S/c1-24(22,23)13-6-4-12(5-7-13)19-15(21)20-18-9-10-2-3-11(16)8-14(10)17/h2-9H,1H3,(H2,19,20,21)/f/h19-20H

InChI_3D 1S/C15H13Cl2N3O3S/c1-24(22,23)13-6-4-12(5-7-13)19-15(21)20-18-9-10-2-3-11(16)8-14(10)17/h2-9H,1H3,(H2,19,20,21)/b18-9-

AuxInfo 1/1/N:15,1,6,2,3,4,5,7,13,8,11,9,10,12,14,23,24,16,17,18,19,20,21,22/E:(4,5)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:37nCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;s8;;;w13;s9s14;s14s16;d14;;;s10s15d20d21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s17;s18;/rC:-.8675,.4975,0;-2.6128,6.4951,0;-4.3478,6.49,0;-2.6158,7.5003,0;-4.3508,7.4951,0;;.8675,1.5027,0;-.8675,1.5027,0;-3.4788,5.995,0;-3.4848,8.0054,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.6084,4.4976,0;-3.4907,10.0054,0;-1.7379,3.0001,0;-3.4759,4.995,0;-2.6054,3.4976,0;-1.7438,5.0001,0;-2.4877,9.0084,0;-4.4877,9.0025,0;-3.4877,9.0054,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-2.1794,6.2457,0;-4.7797,6.238,0;-2.1828,7.7503,0;-4.7853,7.7426,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;-2.9907,10.0069,0;-3.9907,10.0039,0;-3.4922,10.5054,0;-3.9082,4.7437,0;-3.0377,3.2463,0;

Duplicates CHEMBL5191646

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191646.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191646.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191646.sdf

Formula	C₁₅H₁₃Cl₂N₃O₃S
MW	386.25
InChIKey	OCMWUQIUORSDHO-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
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	4.62
logP	5.0972
PSA	96.01
MR	95.2314
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.97645
PM7_Total_Energy_ev	-4171.9597
PM7_Electronic_Energy_ev	-27987.07647
PM7_Dipole_Debye	5.75824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	370.57
PM7_COSMO_Volue_cubic_ang	402.41
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-5.4555
PM7_Electronigativity_ev	5.4555
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	3.6451292406613596
OPENEYE_Name	1-[(~{Z})-(2,4-dichlorophenyl)methyleneamino]-3-(4-methylsulfonylphenyl)urea
SMILES	c1cc(cc(c1C=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)Cl)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=Cc1ccc(cc1Cl)Cl
InChI	1/C15H13Cl2N3O3S/c1-24(22,23)13-6-4-12(5-7-13)19-15(21)20-18-9-10-2-3-11(16)8-14(10)17/h2-9H,1H3,(H2,19,20,21)/f/h19-20H
InChI_3D	1S/C15H13Cl2N3O3S/c1-24(22,23)13-6-4-12(5-7-13)19-15(21)20-18-9-10-2-3-11(16)8-14(10)17/h2-9H,1H3,(H2,19,20,21)/b18-9-
AuxInfo	1/1/N:15,1,6,2,3,4,5,7,13,8,11,9,10,12,14,23,24,16,17,18,19,20,21,22/E:(4,5)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:37nCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;s8;;;w13;s9s14;s14s16;d14;;;s10s15d20d21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s17;s18;/rC:-.8675,.4975,0;-2.6128,6.4951,0;-4.3478,6.49,0;-2.6158,7.5003,0;-4.3508,7.4951,0;;.8675,1.5027,0;-.8675,1.5027,0;-3.4788,5.995,0;-3.4848,8.0054,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.6084,4.4976,0;-3.4907,10.0054,0;-1.7379,3.0001,0;-3.4759,4.995,0;-2.6054,3.4976,0;-1.7438,5.0001,0;-2.4877,9.0084,0;-4.4877,9.0025,0;-3.4877,9.0054,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-2.1794,6.2457,0;-4.7797,6.238,0;-2.1828,7.7503,0;-4.7853,7.7426,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;-2.9907,10.0069,0;-3.9907,10.0039,0;-3.4922,10.5054,0;-3.9082,4.7437,0;-3.0377,3.2463,0;
Duplicates	CHEMBL5191646
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191646.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191646.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191646.sdf