CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190335 (2532542)

Formula C₁₅H₁₃Cl₂N₃O₃S

MW 386.25

InChIKey UULBNSKKTDUCEC-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 -49.34456

PM7_Total_Energy_ev -4171.88814

PM7_Electronic_Energy_ev -28036.78504

PM7_Dipole_Debye 5.05904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 368.04

PM7_COSMO_Volue_cubic_ang 402.58

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -5.4305

PM7_Electronigativity_ev 5.4305

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 3.583707649775185

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

SMILES c1cc(c(c(c1)Cl)Cl)C=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=Cc1cccc(c1Cl)Cl

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

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

AuxInfo 1/1/N:15,1,2,7,3,4,5,6,13,8,9,10,11,12,14,23,24,16,17,18,19,20,21,22/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:24.6/rA:37nCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;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,.4975,0;-.8675,1.5027,0;-3.4788,5.995,0;-3.4848,8.0054,0;.8675,1.5027,0;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;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-2.1794,6.2457,0;-4.7797,6.238,0;-2.1828,7.7503,0;-4.7853,7.7426,0;1.3001,.2469,0;-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 CHEMBL5190335

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190335.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190335.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190335.sdf

Formula	C₁₅H₁₃Cl₂N₃O₃S
MW	386.25
InChIKey	UULBNSKKTDUCEC-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	-49.34456
PM7_Total_Energy_ev	-4171.88814
PM7_Electronic_Energy_ev	-28036.78504
PM7_Dipole_Debye	5.05904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	368.04
PM7_COSMO_Volue_cubic_ang	402.58
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-5.4305
PM7_Electronigativity_ev	5.4305
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	3.583707649775185
OPENEYE_Name	1-[(~{Z})-(2,3-dichlorophenyl)methyleneamino]-3-(4-methylsulfonylphenyl)urea
SMILES	c1cc(c(c(c1)Cl)Cl)C=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=Cc1cccc(c1Cl)Cl
InChI	1/C15H13Cl2N3O3S/c1-24(22,23)12-7-5-11(6-8-12)19-15(21)20-18-9-10-3-2-4-13(16)14(10)17/h2-9H,1H3,(H2,19,20,21)/f/h19-20H
InChI_3D	1S/C15H13Cl2N3O3S/c1-24(22,23)12-7-5-11(6-8-12)19-15(21)20-18-9-10-3-2-4-13(16)14(10)17/h2-9H,1H3,(H2,19,20,21)/b18-9-
AuxInfo	1/1/N:15,1,2,7,3,4,5,6,13,8,9,10,11,12,14,23,24,16,17,18,19,20,21,22/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:24.6/rA:37nCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;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,.4975,0;-.8675,1.5027,0;-3.4788,5.995,0;-3.4848,8.0054,0;.8675,1.5027,0;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;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-2.1794,6.2457,0;-4.7797,6.238,0;-2.1828,7.7503,0;-4.7853,7.7426,0;1.3001,.2469,0;-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	CHEMBL5190335
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190335.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190335.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190335.sdf