CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106023_p0 (6309)

Formula C₁₅H₁₀BrF₃N₄O₂S

MW 447.23

InChIKey GAJUPZYRMFPEFR-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 5.1441

PSA 99.25

MR 90.4914

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.83823

PM7_Total_Energy_ev -5108.02035

PM7_Electronic_Energy_ev -34243.11631

PM7_Dipole_Debye 5.74857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.115

PM7_LUMO_Energy_ev -1.686

PM7_COSMO_Area_square_ang 361.92

PM7_COSMO_Volue_cubic_ang 409.27

PM7_Electron_Affinity_ev 1.686

PM7_Ionization_Energy_ev 10.115

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -5.9005

PM7_Electronigativity_ev 5.9005

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 4.130490004745521

OPENEYE_Name 4-[2-(5-bromo-3-pyridyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide

SMILES c1cc(ccc1n2cc(nc2c3cc(cnc3)Br)C(F)(F)F)S(=O)(=O)N

Canonical_SMILES Brc1cncc(c1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F

InChI 1/C15H10BrF3N4O2S/c16-10-5-9(6-21-7-10)14-22-13(15(17,18)19)8-23(14)11-1-3-12(4-2-11)26(20,24)25/h1-8H,(H2,20,24,25)/f/h20H2

InChI_3D 1S/C15H10BrF3N4O2S/c16-10-5-9(6-21-7-10)14-22-13(15(17,18)19)8-23(14)11-1-3-12(4-2-11)26(20,24)25/h1-8H,(H2,20,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,14,15,26,22,23,24,19,16,17,18,20,21,25/E:(1,2)(3,4)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:36nCCCCCCCCCCCCCCCNNNNOOFFFSBrHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;s1d2;s3d4;s5d7;d8;s9;s13;d6s7;s13d14;s8s10s14;;;;s15;s15;s15;s11s19d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;/rC:-4.4658,1.306,0;-2.7703,1.6741,0;-4.679,2.2884,0;-2.9835,2.6564,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.965,-.7208,0;-.8675,.4975,0;-3.5125,1.0039,0;-3.9389,2.9685,0;.8675,.4975,0;-3.4649,-1.5868,0;-2.3818,-.3797,0;-3.8703,-2.501,0;0,2.0104,0;-2.486,-1.3759,0;-3.3004,.0266,0;-4.3632,4.923,0;-5.1283,3.7336,0;-3.1738,4.1579,0;-2.9562,-2.9064,0;-4.7845,-2.0955,0;-4.2757,-3.4151,0;-4.1511,3.9458,0;1.7328,-.0038,0;-4.8354,.9693,0;-2.2943,1.5209,0;-5.1556,2.4394,0;-2.6124,2.9915,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4625,-.6701,0;-4.8394,5.0755,0;-3.9931,5.2592,0;

Duplicates CHEMBL106023_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106023_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106023_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106023_p0.sdf

Formula	C₁₅H₁₀BrF₃N₄O₂S
MW	447.23
InChIKey	GAJUPZYRMFPEFR-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	5.1441
PSA	99.25
MR	90.4914
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.83823
PM7_Total_Energy_ev	-5108.02035
PM7_Electronic_Energy_ev	-34243.11631
PM7_Dipole_Debye	5.74857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.115
PM7_LUMO_Energy_ev	-1.686
PM7_COSMO_Area_square_ang	361.92
PM7_COSMO_Volue_cubic_ang	409.27
PM7_Electron_Affinity_ev	1.686
PM7_Ionization_Energy_ev	10.115
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-5.9005
PM7_Electronigativity_ev	5.9005
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	4.130490004745521
OPENEYE_Name	4-[2-(5-bromo-3-pyridyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1n2cc(nc2c3cc(cnc3)Br)C(F)(F)F)S(=O)(=O)N
Canonical_SMILES	Brc1cncc(c1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI	1/C15H10BrF3N4O2S/c16-10-5-9(6-21-7-10)14-22-13(15(17,18)19)8-23(14)11-1-3-12(4-2-11)26(20,24)25/h1-8H,(H2,20,24,25)/f/h20H2
InChI_3D	1S/C15H10BrF3N4O2S/c16-10-5-9(6-21-7-10)14-22-13(15(17,18)19)8-23(14)11-1-3-12(4-2-11)26(20,24)25/h1-8H,(H2,20,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,14,15,26,22,23,24,19,16,17,18,20,21,25/E:(1,2)(3,4)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:36nCCCCCCCCCCCCCCCNNNNOOFFFSBrHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;s1d2;s3d4;s5d7;d8;s9;s13;d6s7;s13d14;s8s10s14;;;;s15;s15;s15;s11s19d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;/rC:-4.4658,1.306,0;-2.7703,1.6741,0;-4.679,2.2884,0;-2.9835,2.6564,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.965,-.7208,0;-.8675,.4975,0;-3.5125,1.0039,0;-3.9389,2.9685,0;.8675,.4975,0;-3.4649,-1.5868,0;-2.3818,-.3797,0;-3.8703,-2.501,0;0,2.0104,0;-2.486,-1.3759,0;-3.3004,.0266,0;-4.3632,4.923,0;-5.1283,3.7336,0;-3.1738,4.1579,0;-2.9562,-2.9064,0;-4.7845,-2.0955,0;-4.2757,-3.4151,0;-4.1511,3.9458,0;1.7328,-.0038,0;-4.8354,.9693,0;-2.2943,1.5209,0;-5.1556,2.4394,0;-2.6124,2.9915,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4625,-.6701,0;-4.8394,5.0755,0;-3.9931,5.2592,0;
Duplicates	CHEMBL106023_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106023_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106023_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106023_p0.sdf