CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196657 (2539472)

Formula C₂₇H₁₈BrF₃N₂O

MW 523.36

InChIKey PQZPBNCXXDWVJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 8.46

logP 8.2963

PSA 30.96

MR 131.256

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.69254

PM7_Total_Energy_ev -5844.64251

PM7_Electronic_Energy_ev -42876.29858

PM7_Dipole_Debye 1.6191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -1.522

PM7_COSMO_Area_square_ang 481.05

PM7_COSMO_Volue_cubic_ang 540.88

PM7_Electron_Affinity_ev 1.522

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 7.094

PM7_Global_Hardness_ev 3.547

PM7_Global_Softness_ev 0.28192839018889204

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -0.88675

PM7_Electrophilicity_ev 3.6220413025091625

OPENEYE_Name 4-[[5-(3-bromophenyl)indol-1-yl]methyl]-2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]oxazole

SMILES c1cc(cc(c1)Br)c2ccc3c(c2)ccn3Cc4coc(n4)C=Cc5ccc(cc5)C(F)(F)F

Canonical_SMILES Brc1cccc(c1)c1ccc2c(c1)ccn2Cc1coc(n1)/C=C/c1ccc(cc1)C(F)(F)F

InChI 1/C27H18BrF3N2O/c28-23-3-1-2-19(15-23)20-7-10-25-21(14-20)12-13-33(25)16-24-17-34-26(32-24)11-6-18-4-8-22(9-5-18)27(29,30)31/h1-15,17H,16H2

InChI_3D 1S/C27H18BrF3N2O/c28-23-3-1-2-19(15-23)20-7-10-25-21(14-20)12-13-33(25)16-24-17-34-26(32-24)11-6-18-4-8-22(9-5-18)27(29,30)31/h1-15,17H,16H2/b11-6+

AuxInfo 1/0/N:1,2,9,4,5,24,3,6,7,8,25,10,13,11,12,26,14,18,17,16,15,19,21,22,20,23,27,34,31,32,33,28,29,30/E:(4,5)(8,9)(29,30,31)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFBrHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;s1;;;;d10;;s10s11;s3d11;s2d12s16;s4d5;s6d7;s8d15;d9s12;d14;;s18;s23w24;s22;s19;s22d23;s13s20s26;s14s23;s27;s27;s27;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s26;s26;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;0,1.0058,0;5.6708,7.6957,0;6.6906,6.2921,0;6.484,8.2866,0;7.5038,6.883,0;.868,1.5138,0;-2.6004,-1.5062,0;2.6938,-.3125,0;.868,-.4978,0;-1.7373,-.0012,0;3.2858,.5023,0;2.7251,4.0288,0;1.736,-.0012,0;;-.8653,-.5013,0;5.7782,6.7015,0;7.4046,7.8832,0;1.736,1.0058,0;-2.6093,-.5011,0;3.3118,3.219,0;4.2647,4.5314,0;4.9692,6.1137,0;5.0737,5.1192,0;3.0028,2.268,0;8.2137,8.471,0;4.2638,3.5297,0;2.6938,1.3169,0;3.3091,4.8408,0;7.6259,9.28,0;8.8015,7.662,0;9.0227,9.0588,0;-3.4767,-.0036,0;-1.7263,-2.5063,0;-.4316,-1.75,0;-.4337,1.2545,0;5.2137,7.8984,0;6.7422,5.7948,0;6.4303,8.7837,0;7.96,6.6782,0;.868,2.0138,0;-3.032,-1.7588,0;2.8483,-.788,0;.8677,-.9978,0;-1.7373,.4988,0;3.7858,.5023,0;2.2251,4.028,0;4.5124,6.3171,0;5.5305,4.9158,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5196657

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196657.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196657.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196657.sdf

Formula	C₂₇H₁₈BrF₃N₂O
MW	523.36
InChIKey	PQZPBNCXXDWVJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	8.46
logP	8.2963
PSA	30.96
MR	131.256
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.69254
PM7_Total_Energy_ev	-5844.64251
PM7_Electronic_Energy_ev	-42876.29858
PM7_Dipole_Debye	1.6191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-1.522
PM7_COSMO_Area_square_ang	481.05
PM7_COSMO_Volue_cubic_ang	540.88
PM7_Electron_Affinity_ev	1.522
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	7.094
PM7_Global_Hardness_ev	3.547
PM7_Global_Softness_ev	0.28192839018889204
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-0.88675
PM7_Electrophilicity_ev	3.6220413025091625
OPENEYE_Name	4-[[5-(3-bromophenyl)indol-1-yl]methyl]-2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]oxazole
SMILES	c1cc(cc(c1)Br)c2ccc3c(c2)ccn3Cc4coc(n4)C=Cc5ccc(cc5)C(F)(F)F
Canonical_SMILES	Brc1cccc(c1)c1ccc2c(c1)ccn2Cc1coc(n1)/C=C/c1ccc(cc1)C(F)(F)F
InChI	1/C27H18BrF3N2O/c28-23-3-1-2-19(15-23)20-7-10-25-21(14-20)12-13-33(25)16-24-17-34-26(32-24)11-6-18-4-8-22(9-5-18)27(29,30)31/h1-15,17H,16H2
InChI_3D	1S/C27H18BrF3N2O/c28-23-3-1-2-19(15-23)20-7-10-25-21(14-20)12-13-33(25)16-24-17-34-26(32-24)11-6-18-4-8-22(9-5-18)27(29,30)31/h1-15,17H,16H2/b11-6+
AuxInfo	1/0/N:1,2,9,4,5,24,3,6,7,8,25,10,13,11,12,26,14,18,17,16,15,19,21,22,20,23,27,34,31,32,33,28,29,30/E:(4,5)(8,9)(29,30,31)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFBrHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;s1;;;;d10;;s10s11;s3d11;s2d12s16;s4d5;s6d7;s8d15;d9s12;d14;;s18;s23w24;s22;s19;s22d23;s13s20s26;s14s23;s27;s27;s27;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s26;s26;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;0,1.0058,0;5.6708,7.6957,0;6.6906,6.2921,0;6.484,8.2866,0;7.5038,6.883,0;.868,1.5138,0;-2.6004,-1.5062,0;2.6938,-.3125,0;.868,-.4978,0;-1.7373,-.0012,0;3.2858,.5023,0;2.7251,4.0288,0;1.736,-.0012,0;;-.8653,-.5013,0;5.7782,6.7015,0;7.4046,7.8832,0;1.736,1.0058,0;-2.6093,-.5011,0;3.3118,3.219,0;4.2647,4.5314,0;4.9692,6.1137,0;5.0737,5.1192,0;3.0028,2.268,0;8.2137,8.471,0;4.2638,3.5297,0;2.6938,1.3169,0;3.3091,4.8408,0;7.6259,9.28,0;8.8015,7.662,0;9.0227,9.0588,0;-3.4767,-.0036,0;-1.7263,-2.5063,0;-.4316,-1.75,0;-.4337,1.2545,0;5.2137,7.8984,0;6.7422,5.7948,0;6.4303,8.7837,0;7.96,6.6782,0;.868,2.0138,0;-3.032,-1.7588,0;2.8483,-.788,0;.8677,-.9978,0;-1.7373,.4988,0;3.7858,.5023,0;2.2251,4.028,0;4.5124,6.3171,0;5.5305,4.9158,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5196657
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196657.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196657.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196657.sdf