CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190144 (2532316)

Formula C₁₅H₈Cl₂F₆N₂O

MW 417.15

InChIKey FWPHRVIBDRZLMP-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 35

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 1

XLogP3 0

XLogP 5.72

logP 6.821

PSA 41.13

MR 85.1874

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.81045

PM7_Total_Energy_ev -5947.43083

PM7_Electronic_Energy_ev -34977.38953

PM7_Dipole_Debye 1.15438

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.703

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 360.25

PM7_COSMO_Volue_cubic_ang 395.68

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 9.703

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -5.555

PM7_Electronigativity_ev 5.555

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 3.7196269286403085

OPENEYE_Name 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

SMILES c1cc(c(cc1C(F)(F)F)Cl)NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl

Canonical_SMILES O=C(Nc1ccc(cc1Cl)C(F)(F)F)Nc1ccc(c(c1)C(F)(F)F)Cl

InChI 1/C15H8Cl2F6N2O/c16-10-3-2-8(6-9(10)15(21,22)23)24-13(26)25-12-4-1-7(5-11(12)17)14(18,19)20/h1-6H,(H2,24,25,26)/f/h24-25H

InChI_3D 1S/C15H8Cl2F6N2O/c16-10-3-2-8(6-9(10)15(21,22)23)24-13(26)25-12-4-1-7(5-11(12)17)14(18,19)20/h1-6H,(H2,24,25,26)

AuxInfo 1/1/N:1,3,4,2,6,5,7,9,8,11,12,10,13,14,15,25,26,19,20,21,22,23,24,16,17,18/E:(18,19,20)(21,22,23)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOFFFFFFClClHHHHHHHH/rB:d1;;d3;;;s1d6;s5;s3d5;s2;s4d8;s6d10;;s7;s8;s9s13;s10s13;d13;s14;s14;s14;s15;s15;s15;s11;s12;s1;s2;s3;s4;s5;s6;s16;s17;/rC:;-.8675,.4975,0;-4.3257,.4925,0;-5.1948,-.0127,0;-5.1977,1.9925,0;.8675,1.5027,0;.8675,.4975,0;-6.0667,1.4873,0;-4.3316,1.4925,0;-.8675,1.5027,0;-6.0697,.4821,0;0,2.0104,0;-2.5995,1.4976,0;1.7328,-.0038,0;-6.9327,1.9873,0;-3.467,1.995,0;-1.735,2.0001,0;-2.5966,.4976,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-7.4327,1.1213,0;-6.4327,2.8533,0;-7.7988,2.4873,0;-6.9342,-.0204,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.8916,.2444,0;-5.1918,-.5127,0;-5.1984,2.4925,0;1.3012,1.7514,0;-3.4685,2.495,0;-1.7365,2.5001,0;

Duplicates CHEMBL5190144

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190144.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190144.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190144.sdf

Formula	C₁₅H₈Cl₂F₆N₂O
MW	417.15
InChIKey	FWPHRVIBDRZLMP-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	35
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	1
XLogP3	0
XLogP	5.72
logP	6.821
PSA	41.13
MR	85.1874
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.81045
PM7_Total_Energy_ev	-5947.43083
PM7_Electronic_Energy_ev	-34977.38953
PM7_Dipole_Debye	1.15438
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.703
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	360.25
PM7_COSMO_Volue_cubic_ang	395.68
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	9.703
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-5.555
PM7_Electronigativity_ev	5.555
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	3.7196269286403085
OPENEYE_Name	1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILES	c1cc(c(cc1C(F)(F)F)Cl)NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1Cl)C(F)(F)F)Nc1ccc(c(c1)C(F)(F)F)Cl
InChI	1/C15H8Cl2F6N2O/c16-10-3-2-8(6-9(10)15(21,22)23)24-13(26)25-12-4-1-7(5-11(12)17)14(18,19)20/h1-6H,(H2,24,25,26)/f/h24-25H
InChI_3D	1S/C15H8Cl2F6N2O/c16-10-3-2-8(6-9(10)15(21,22)23)24-13(26)25-12-4-1-7(5-11(12)17)14(18,19)20/h1-6H,(H2,24,25,26)
AuxInfo	1/1/N:1,3,4,2,6,5,7,9,8,11,12,10,13,14,15,25,26,19,20,21,22,23,24,16,17,18/E:(18,19,20)(21,22,23)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOFFFFFFClClHHHHHHHH/rB:d1;;d3;;;s1d6;s5;s3d5;s2;s4d8;s6d10;;s7;s8;s9s13;s10s13;d13;s14;s14;s14;s15;s15;s15;s11;s12;s1;s2;s3;s4;s5;s6;s16;s17;/rC:;-.8675,.4975,0;-4.3257,.4925,0;-5.1948,-.0127,0;-5.1977,1.9925,0;.8675,1.5027,0;.8675,.4975,0;-6.0667,1.4873,0;-4.3316,1.4925,0;-.8675,1.5027,0;-6.0697,.4821,0;0,2.0104,0;-2.5995,1.4976,0;1.7328,-.0038,0;-6.9327,1.9873,0;-3.467,1.995,0;-1.735,2.0001,0;-2.5966,.4976,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-7.4327,1.1213,0;-6.4327,2.8533,0;-7.7988,2.4873,0;-6.9342,-.0204,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.8916,.2444,0;-5.1918,-.5127,0;-5.1984,2.4925,0;1.3012,1.7514,0;-3.4685,2.495,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5190144
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190144.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190144.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190144.sdf