CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198397 (2541319)

Formula C₁₅H₉BrF₆N₂O

MW 427.15

InChIKey JNXRIZGKBXONEK-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 5.29

logP 6.2767

PSA 41.13

MR 82.8674

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.52105

PM7_Total_Energy_ev -5649.33264

PM7_Electronic_Energy_ev -32683.74844

PM7_Dipole_Debye 6.33218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.68

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 353.46

PM7_COSMO_Volue_cubic_ang 381.51

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 9.68

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -5.502

PM7_Electronigativity_ev 5.502

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 3.622786500718047

OPENEYE_Name 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

SMILES c1cc(ccc1C(F)(F)F)NC(=O)Nc2cc(cc(c2)Br)C(F)(F)F

Canonical_SMILES O=C(Nc1cc(Br)cc(c1)C(F)(F)F)Nc1ccc(cc1)C(F)(F)F

InChI 1/C15H9BrF6N2O/c16-10-5-9(15(20,21)22)6-12(7-10)24-13(25)23-11-3-1-8(2-4-11)14(17,18)19/h1-7H,(H2,23,24,25)/f/h23-24H

InChI_3D 1S/C15H9BrF6N2O/c16-10-5-9(15(20,21)22)6-12(7-10)24-13(25)23-11-3-1-8(2-4-11)14(17,18)19/h1-7H,(H2,23,24,25)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,12,10,11,13,14,15,25,19,20,21,22,23,24,16,17,18/E:(1,2)(3,4)(17,18,19)(20,21,22)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOFFFFFFBrHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;;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;-.8675,1.5027,0;.8675,1.5027,0;1.7335,6.0104,0;3.4686,6.0129,0;2.6033,4.5091,0;;2.5974,6.5142,0;0,2.0104,0;1.7321,5.0104,0;3.476,5.0078,0;.866,3.5104,0;0,-1,0;2.5945,7.5142,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;1.5945,7.5113,0;3.5945,7.5171,0;2.5916,8.5142,0;4.3428,4.509,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,6.2598,0;3.9005,6.2648,0;2.6026,4.0091,0;-.433,3.2604,0;.433,4.7604,0;

Duplicates CHEMBL5198397

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198397.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198397.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198397.sdf

Formula	C₁₅H₉BrF₆N₂O
MW	427.15
InChIKey	JNXRIZGKBXONEK-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	5.29
logP	6.2767
PSA	41.13
MR	82.8674
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.52105
PM7_Total_Energy_ev	-5649.33264
PM7_Electronic_Energy_ev	-32683.74844
PM7_Dipole_Debye	6.33218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.68
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	353.46
PM7_COSMO_Volue_cubic_ang	381.51
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	9.68
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-5.502
PM7_Electronigativity_ev	5.502
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	3.622786500718047
OPENEYE_Name	1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES	c1cc(ccc1C(F)(F)F)NC(=O)Nc2cc(cc(c2)Br)C(F)(F)F
Canonical_SMILES	O=C(Nc1cc(Br)cc(c1)C(F)(F)F)Nc1ccc(cc1)C(F)(F)F
InChI	1/C15H9BrF6N2O/c16-10-5-9(15(20,21)22)6-12(7-10)24-13(25)23-11-3-1-8(2-4-11)14(17,18)19/h1-7H,(H2,23,24,25)/f/h23-24H
InChI_3D	1S/C15H9BrF6N2O/c16-10-5-9(15(20,21)22)6-12(7-10)24-13(25)23-11-3-1-8(2-4-11)14(17,18)19/h1-7H,(H2,23,24,25)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,12,10,11,13,14,15,25,19,20,21,22,23,24,16,17,18/E:(1,2)(3,4)(17,18,19)(20,21,22)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOFFFFFFBrHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;;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;-.8675,1.5027,0;.8675,1.5027,0;1.7335,6.0104,0;3.4686,6.0129,0;2.6033,4.5091,0;;2.5974,6.5142,0;0,2.0104,0;1.7321,5.0104,0;3.476,5.0078,0;.866,3.5104,0;0,-1,0;2.5945,7.5142,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;1.5945,7.5113,0;3.5945,7.5171,0;2.5916,8.5142,0;4.3428,4.509,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,6.2598,0;3.9005,6.2648,0;2.6026,4.0091,0;-.433,3.2604,0;.433,4.7604,0;
Duplicates	CHEMBL5198397
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198397.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198397.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198397.sdf