CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185520 (2527306)

Formula C₁₅H₉ClF₆N₂O

MW 382.7

InChIKey KLPWFPXKQKNKDL-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 25

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 5.11

logP 6.1676

PSA 41.13

MR 80.1774

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.89995

PM7_Total_Energy_ev -5693.99313

PM7_Electronic_Energy_ev -32543.57353

PM7_Dipole_Debye 3.41932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 345.35

PM7_COSMO_Volue_cubic_ang 374.43

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -5.5525

PM7_Electronigativity_ev 5.5525

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 3.674205249672268

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

SMILES c1cc(ccc1C(F)(F)F)NC(=O)Nc2ccc(cc2Cl)C(F)(F)F

Canonical_SMILES O=C(Nc1ccc(cc1Cl)C(F)(F)F)Nc1ccc(cc1)C(F)(F)F

InChI 1/C15H9ClF6N2O/c16-11-7-9(15(20,21)22)3-6-12(11)24-13(25)23-10-4-1-8(2-5-10)14(17,18)19/h1-7H,(H2,23,24,25)/f/h23-24H

InChI_3D 1S/C15H9ClF6N2O/c16-11-7-9(15(20,21)22)3-6-12(11)24-13(25)23-10-4-1-8(2-5-10)14(17,18)19/h1-7H,(H2,23,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,15,25,19,20,21,22,23,24,16,17,18/E:(1,2)(4,5)(17,18,19)(20,21,22)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOFFFFFFClHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s8;s9;s10s13;s11s13;d13;s14;s14;s14;s15;s15;s15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;3.4672,5.0052,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,4.5052,0;2.604,6.5104,0;;3.473,6.0052,0;0,2.0104,0;1.7321,5.0104,0;1.7291,6.0155,0;.866,3.5104,0;0,-1,0;4.3412,6.5014,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;3.8451,7.3696,0;4.8374,5.6332,0;5.2095,6.9976,0;.8645,6.5181,0;-1.3001,.2469,0;1.3001,.2469,0;3.8994,4.7539,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6003,4.0052,0;2.6069,7.0104,0;-.433,3.2604,0;.433,4.7604,0;

Duplicates CHEMBL5185520

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185520.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185520.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185520.sdf

Formula	C₁₅H₉ClF₆N₂O
MW	382.7
InChIKey	KLPWFPXKQKNKDL-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	25
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	5.11
logP	6.1676
PSA	41.13
MR	80.1774
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.89995
PM7_Total_Energy_ev	-5693.99313
PM7_Electronic_Energy_ev	-32543.57353
PM7_Dipole_Debye	3.41932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	345.35
PM7_COSMO_Volue_cubic_ang	374.43
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-5.5525
PM7_Electronigativity_ev	5.5525
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	3.674205249672268
OPENEYE_Name	1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES	c1cc(ccc1C(F)(F)F)NC(=O)Nc2ccc(cc2Cl)C(F)(F)F
Canonical_SMILES	O=C(Nc1ccc(cc1Cl)C(F)(F)F)Nc1ccc(cc1)C(F)(F)F
InChI	1/C15H9ClF6N2O/c16-11-7-9(15(20,21)22)3-6-12(11)24-13(25)23-10-4-1-8(2-5-10)14(17,18)19/h1-7H,(H2,23,24,25)/f/h23-24H
InChI_3D	1S/C15H9ClF6N2O/c16-11-7-9(15(20,21)22)3-6-12(11)24-13(25)23-10-4-1-8(2-5-10)14(17,18)19/h1-7H,(H2,23,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,15,25,19,20,21,22,23,24,16,17,18/E:(1,2)(4,5)(17,18,19)(20,21,22)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOFFFFFFClHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s8;s9;s10s13;s11s13;d13;s14;s14;s14;s15;s15;s15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;3.4672,5.0052,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,4.5052,0;2.604,6.5104,0;;3.473,6.0052,0;0,2.0104,0;1.7321,5.0104,0;1.7291,6.0155,0;.866,3.5104,0;0,-1,0;4.3412,6.5014,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;3.8451,7.3696,0;4.8374,5.6332,0;5.2095,6.9976,0;.8645,6.5181,0;-1.3001,.2469,0;1.3001,.2469,0;3.8994,4.7539,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6003,4.0052,0;2.6069,7.0104,0;-.433,3.2604,0;.433,4.7604,0;
Duplicates	CHEMBL5185520
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185520.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185520.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185520.sdf