CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198636 (2541567)

Formula C₁₃H₁₀Br₂N₂O

MW 370.04

InChIKey GQDAITKFYYUAJN-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 5.0016

PSA 41.13

MR 80.5634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.44012

PM7_Total_Energy_ev -2844.16027

PM7_Electronic_Energy_ev -17170.28905

PM7_Dipole_Debye 4.55456

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 299.14

PM7_COSMO_Volue_cubic_ang 316.54

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 2.768496510795658

OPENEYE_Name 1,3-bis(4-bromophenyl)urea

SMILES c1cc(ccc1NC(=O)Nc2ccc(cc2)Br)Br

Canonical_SMILES O=C(Nc1ccc(cc1)Br)Nc1ccc(cc1)Br

InChI 1/C13H10Br2N2O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C13H10Br2N2O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)

AuxInfo 1/1/N:5,6,7,8,1,2,3,4,11,12,9,10,13,17,18,14,15,16/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNOBrBrHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s13;s10s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-4,0;-2.5966,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-4.5026,0;-3.4672,-3.0001,0;;-1.7321,-3,0;0,2.0104,0;-3.4731,-4.0052,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;-1.7321,-1,0;0,3.0104,0;-4.3391,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2958,-4.2494,0;-2.5959,-1.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5982,-5.0026,0;-3.8994,-2.7488,0;.433,-1.25,0;-.433,-2.75,0;

Duplicates CHEMBL5198636

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198636.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198636.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198636.sdf

Formula	C₁₃H₁₀Br₂N₂O
MW	370.04
InChIKey	GQDAITKFYYUAJN-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	5.0016
PSA	41.13
MR	80.5634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.44012
PM7_Total_Energy_ev	-2844.16027
PM7_Electronic_Energy_ev	-17170.28905
PM7_Dipole_Debye	4.55456
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	299.14
PM7_COSMO_Volue_cubic_ang	316.54
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	2.768496510795658
OPENEYE_Name	1,3-bis(4-bromophenyl)urea
SMILES	c1cc(ccc1NC(=O)Nc2ccc(cc2)Br)Br
Canonical_SMILES	O=C(Nc1ccc(cc1)Br)Nc1ccc(cc1)Br
InChI	1/C13H10Br2N2O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C13H10Br2N2O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)
AuxInfo	1/1/N:5,6,7,8,1,2,3,4,11,12,9,10,13,17,18,14,15,16/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNOBrBrHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s13;s10s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-4,0;-2.5966,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-4.5026,0;-3.4672,-3.0001,0;;-1.7321,-3,0;0,2.0104,0;-3.4731,-4.0052,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;-1.7321,-1,0;0,3.0104,0;-4.3391,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2958,-4.2494,0;-2.5959,-1.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5982,-5.0026,0;-3.8994,-2.7488,0;.433,-1.25,0;-.433,-2.75,0;
Duplicates	CHEMBL5198636
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198636.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198636.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198636.sdf