CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192580 (2534979)

Formula C₂₇H₁₈F₄N₂O

MW 462.45

InChIKey FFUCSRRMOMZORD-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 1

XLogP3 0

XLogP 7.8

logP 7.6729

PSA 30.96

MR 123.514

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.94739

PM7_Total_Energy_ev -6087.85151

PM7_Electronic_Energy_ev -43784.60191

PM7_Dipole_Debye 1.987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 461.36

PM7_COSMO_Volue_cubic_ang 518.75

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.032

PM7_Global_Hardness_ev 3.516

PM7_Global_Softness_ev 0.2844141069397042

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -0.879

PM7_Electrophilicity_ev 3.5338772753128556

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

SMILES c1ccc(c(c1)c2ccc3c(c2)ccn3Cc4coc(n4)C=Cc5ccc(cc5)C(F)(F)F)F

Canonical_SMILES Fc1ccccc1c1ccc2c(c1)ccn2Cc1coc(n1)/C=C/c1ccc(cc1)C(F)(F)F

InChI 1/C27H18F4N2O/c28-24-4-2-1-3-23(24)19-8-11-25-20(15-19)13-14-33(25)16-22-17-34-26(32-22)12-7-18-5-9-21(10-6-18)27(29,30)31/h1-15,17H,16H2

InChI_3D 1S/C27H18F4N2O/c28-24-4-2-1-3-23(24)19-8-11-25-20(15-19)13-14-33(25)16-22-17-34-26(32-22)12-7-18-5-9-21(10-6-18)27(29,30)31/h1-15,17H,16H2/b12-7+

AuxInfo 1/0/N:1,2,3,10,5,6,24,4,7,8,9,25,11,13,12,26,14,18,16,15,19,22,17,21,20,23,27,31,32,33,34,28,29,30/E:(5,6)(9,10)(29,30,31)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;d4;s2;;;d11;;s11s12;s4d12;d3s16;s5d6;s7d8;s9d15;d10s17;d14;;s18;s23w24;s22;s19;s22d23;s13s20s26;s14s23;s21;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s26;s26;/rC:-1.7262,-2.0078,0;-2.5959,-1.5141,0;-.8609,-1.5064,0;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;-2.6003,-.5089,0;2.6938,-.3125,0;.868,-.4978,0;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;-1.735,.0026,0;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;-1.7394,1.0026,0;7.6259,9.28,0;8.8015,7.662,0;9.0227,9.0588,0;-1.724,-2.5077,0;-3.0274,-1.7666,0;-.4271,-1.7552,0;-.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;-3.0351,-.2621,0;2.8483,-.788,0;.8677,-.9978,0;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 CHEMBL5192580

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192580.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192580.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192580.sdf

Formula	C₂₇H₁₈F₄N₂O
MW	462.45
InChIKey	FFUCSRRMOMZORD-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	1
XLogP3	0
XLogP	7.8
logP	7.6729
PSA	30.96
MR	123.514
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.94739
PM7_Total_Energy_ev	-6087.85151
PM7_Electronic_Energy_ev	-43784.60191
PM7_Dipole_Debye	1.987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	461.36
PM7_COSMO_Volue_cubic_ang	518.75
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.032
PM7_Global_Hardness_ev	3.516
PM7_Global_Softness_ev	0.2844141069397042
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-0.879
PM7_Electrophilicity_ev	3.5338772753128556
OPENEYE_Name	4-[[5-(2-fluorophenyl)indol-1-yl]methyl]-2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]oxazole
SMILES	c1ccc(c(c1)c2ccc3c(c2)ccn3Cc4coc(n4)C=Cc5ccc(cc5)C(F)(F)F)F
Canonical_SMILES	Fc1ccccc1c1ccc2c(c1)ccn2Cc1coc(n1)/C=C/c1ccc(cc1)C(F)(F)F
InChI	1/C27H18F4N2O/c28-24-4-2-1-3-23(24)19-8-11-25-20(15-19)13-14-33(25)16-22-17-34-26(32-22)12-7-18-5-9-21(10-6-18)27(29,30)31/h1-15,17H,16H2
InChI_3D	1S/C27H18F4N2O/c28-24-4-2-1-3-23(24)19-8-11-25-20(15-19)13-14-33(25)16-22-17-34-26(32-22)12-7-18-5-9-21(10-6-18)27(29,30)31/h1-15,17H,16H2/b12-7+
AuxInfo	1/0/N:1,2,3,10,5,6,24,4,7,8,9,25,11,13,12,26,14,18,16,15,19,22,17,21,20,23,27,31,32,33,34,28,29,30/E:(5,6)(9,10)(29,30,31)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;d4;s2;;;d11;;s11s12;s4d12;d3s16;s5d6;s7d8;s9d15;d10s17;d14;;s18;s23w24;s22;s19;s22d23;s13s20s26;s14s23;s21;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s26;s26;/rC:-1.7262,-2.0078,0;-2.5959,-1.5141,0;-.8609,-1.5064,0;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;-2.6003,-.5089,0;2.6938,-.3125,0;.868,-.4978,0;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;-1.735,.0026,0;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;-1.7394,1.0026,0;7.6259,9.28,0;8.8015,7.662,0;9.0227,9.0588,0;-1.724,-2.5077,0;-3.0274,-1.7666,0;-.4271,-1.7552,0;-.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;-3.0351,-.2621,0;2.8483,-.788,0;.8677,-.9978,0;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	CHEMBL5192580
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192580.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192580.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192580.sdf