CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186939 (2528822)

Formula C₁₆H₁₅Br₂N₃O₃S

MW 489.18

InChIKey VEBNBNJHKCTJBR-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 5.18

logP 5.7055

PSA 96.01

MR 105.418

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.27052

PM7_Total_Energy_ev -4232.85454

PM7_Electronic_Energy_ev -30071.43376

PM7_Dipole_Debye 8.25063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 395.42

PM7_COSMO_Volue_cubic_ang 441.63

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -5.2975

PM7_Electronigativity_ev 5.2975

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 3.417793965412252

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

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

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=C(c1ccc(cc1Br)Br)/C

InChI 1/C16H15Br2N3O3S/c1-10(14-8-3-11(17)9-15(14)18)20-21-16(22)19-12-4-6-13(7-5-12)25(2,23)24/h3-9H,1-2H3,(H2,19,21,22)/f/h19,21H

InChI_3D 1S/C16H15Br2N3O3S/c1-10(14-8-3-11(17)9-15(14)18)20-21-16(22)19-12-4-6-13(7-5-12)25(2,23)24/h3-9H,1-2H3,(H2,19,21,22)/b20-10-

AuxInfo 1/1/N:15,16,6,2,3,4,5,1,7,13,11,9,10,8,12,14,24,25,18,17,19,20,21,22,23/E:(4,5)(6,7)(23,24)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOSBrBrHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;s8;;s13;;w13;s9s14;s14s17;d14;;;s10s16d21d22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;-6.4878,-1.0114,0;-5.6159,-2.5114,0;-7.3569,-1.5165,0;-6.485,-3.0165,0;;.8675,1.5027,0;-.8675,1.5027,0;-5.6218,-1.5113,0;-7.3599,-2.5217,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-4.1118,.3681,0;-2.3886,3.3732,0;-8.3703,-4.2657,0;-3.2502,1.8707,0;-4.1088,-.6319,0;-3.2472,.8707,0;-4.9793,.8656,0;-9.7374,-3.9037,0;-9.3754,-2.5366,0;-8.8728,-3.4011,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-6.4886,-.5114,0;-5.1818,-2.7594,0;-7.7899,-1.2665,0;-6.482,-3.5165,0;0,-.5,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-8.8025,-4.517,0;-7.938,-4.0144,0;-8.119,-4.698,0;-3.6751,-.8806,0;-2.8135,.622,0;

Duplicates CHEMBL5186939

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186939.sdf

Formula	C₁₆H₁₅Br₂N₃O₃S
MW	489.18
InChIKey	VEBNBNJHKCTJBR-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	5.18
logP	5.7055
PSA	96.01
MR	105.418
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.27052
PM7_Total_Energy_ev	-4232.85454
PM7_Electronic_Energy_ev	-30071.43376
PM7_Dipole_Debye	8.25063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	395.42
PM7_COSMO_Volue_cubic_ang	441.63
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-5.2975
PM7_Electronigativity_ev	5.2975
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	3.417793965412252
OPENEYE_Name	1-[(~{Z})-1-(2,4-dibromophenyl)ethylideneamino]-3-(4-methylsulfonylphenyl)urea
SMILES	c1cc(cc(c1C(=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)C)Br)Br
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=C(c1ccc(cc1Br)Br)/C
InChI	1/C16H15Br2N3O3S/c1-10(14-8-3-11(17)9-15(14)18)20-21-16(22)19-12-4-6-13(7-5-12)25(2,23)24/h3-9H,1-2H3,(H2,19,21,22)/f/h19,21H
InChI_3D	1S/C16H15Br2N3O3S/c1-10(14-8-3-11(17)9-15(14)18)20-21-16(22)19-12-4-6-13(7-5-12)25(2,23)24/h3-9H,1-2H3,(H2,19,21,22)/b20-10-
AuxInfo	1/1/N:15,16,6,2,3,4,5,1,7,13,11,9,10,8,12,14,24,25,18,17,19,20,21,22,23/E:(4,5)(6,7)(23,24)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOSBrBrHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;s8;;s13;;w13;s9s14;s14s17;d14;;;s10s16d21d22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;-6.4878,-1.0114,0;-5.6159,-2.5114,0;-7.3569,-1.5165,0;-6.485,-3.0165,0;;.8675,1.5027,0;-.8675,1.5027,0;-5.6218,-1.5113,0;-7.3599,-2.5217,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-4.1118,.3681,0;-2.3886,3.3732,0;-8.3703,-4.2657,0;-3.2502,1.8707,0;-4.1088,-.6319,0;-3.2472,.8707,0;-4.9793,.8656,0;-9.7374,-3.9037,0;-9.3754,-2.5366,0;-8.8728,-3.4011,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-6.4886,-.5114,0;-5.1818,-2.7594,0;-7.7899,-1.2665,0;-6.482,-3.5165,0;0,-.5,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-8.8025,-4.517,0;-7.938,-4.0144,0;-8.119,-4.698,0;-3.6751,-.8806,0;-2.8135,.622,0;
Duplicates	CHEMBL5186939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186939.sdf