CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11155 (9042)

Formula C₁₃H₉Cl₃N₂O

MW 315.59

InChIKey ICUTUKXCWQYESQ-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

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 4.53

logP 5.4368

PSA 41.13

MR 80.1934

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.45087

PM7_Total_Energy_ev -3186.7683

PM7_Electronic_Energy_ev -19080.60094

PM7_Dipole_Debye 3.58257

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 305.72

PM7_COSMO_Volue_cubic_ang 324.49

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 3.0442413968216036

OPENEYE_Name 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea

SMILES c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl

Canonical_SMILES O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl

InChI 1/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)/f/h17-18H

InChI_3D 1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)

AuxInfo 1/1/N:4,5,1,2,3,6,7,10,8,9,11,12,13,17,18,19,14,15,16/E:(1,2)(3,4)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNOClClClHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s8s13;s9s13;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-4,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5974,-4.5038,0;-2.6033,-2.4987,0;;-1.7321,-3,0;0,2.0104,0;-3.4686,-4.0025,0;-3.476,-2.9974,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;-1.7321,-1,0;0,3.0104,0;-4.3324,-4.5063,0;-4.3428,-2.4986,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-4.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5959,-5.0038,0;-2.6026,-1.9987,0;.433,-1.25,0;-.433,-2.75,0;

Duplicates DB11155

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11155.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11155.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11155.sdf

Formula	C₁₃H₉Cl₃N₂O
MW	315.59
InChIKey	ICUTUKXCWQYESQ-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
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	4.53
logP	5.4368
PSA	41.13
MR	80.1934
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.45087
PM7_Total_Energy_ev	-3186.7683
PM7_Electronic_Energy_ev	-19080.60094
PM7_Dipole_Debye	3.58257
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	305.72
PM7_COSMO_Volue_cubic_ang	324.49
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	3.0442413968216036
OPENEYE_Name	1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea
SMILES	c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl
Canonical_SMILES	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl
InChI	1/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)/f/h17-18H
InChI_3D	1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
AuxInfo	1/1/N:4,5,1,2,3,6,7,10,8,9,11,12,13,17,18,19,14,15,16/E:(1,2)(3,4)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNOClClClHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s8s13;s9s13;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-4,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5974,-4.5038,0;-2.6033,-2.4987,0;;-1.7321,-3,0;0,2.0104,0;-3.4686,-4.0025,0;-3.476,-2.9974,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;-1.7321,-1,0;0,3.0104,0;-4.3324,-4.5063,0;-4.3428,-2.4986,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-4.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5959,-5.0038,0;-2.6026,-1.9987,0;.433,-1.25,0;-.433,-2.75,0;
Duplicates	DB11155
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11155.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11155.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11155.sdf