CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193926 (2536484)

Formula C₂₈H₂₁F₃N₂O₂

MW 474.49

InChIKey GVYWQBRKNKWGFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.52

logP 7.5424

PSA 40.19

MR 130.048

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.68818

PM7_Total_Energy_ev -6080.59712

PM7_Electronic_Energy_ev -45356.14369

PM7_Dipole_Debye 2.33329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -1.468

PM7_COSMO_Area_square_ang 485.51

PM7_COSMO_Volue_cubic_ang 544.31

PM7_Electron_Affinity_ev 1.468

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.002

PM7_Global_Hardness_ev 3.501

PM7_Global_Softness_ev 0.2856326763781777

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -0.87525

PM7_Electrophilicity_ev 3.526272636389603

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

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

Canonical_SMILES COc1cccc(c1)c1ccc2c(c1)ccn2Cc1coc(n1)/C=C/c1ccc(cc1)C(F)(F)F

InChI 1/C28H21F3N2O2/c1-34-25-4-2-3-20(16-25)21-8-11-26-22(15-21)13-14-33(26)17-24-18-35-27(32-24)12-7-19-5-9-23(10-6-19)28(29,30)31/h2-16,18H,17H2,1H3

InChI_3D 1S/C28H21F3N2O2/c1-34-25-4-2-3-20(16-25)21-8-11-26-22(15-21)13-14-33(26)17-24-18-35-27(32-24)12-7-19-5-9-23(10-6-19)28(29,30)31/h2-16,18H,17H2,1H3/b12-7+

AuxInfo 1/0/N:26,1,2,9,4,5,24,3,6,7,8,25,10,13,11,12,27,14,18,17,16,15,19,22,21,20,23,28,33,34,35,29,30,32,31/E:(5,6)(9,10)(29,30,31)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;s1;;;;d10;;s10s11;s3d11;s2d12s16;s4d5;s6d7;s8d15;d9s12;d14;;s18;s23w24;;s22;s19;s22d23;s13s20s27;s14s23;s21s26;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s26;s26;s26;s27;s27;/rC:-2.6003,-.5012,0;-1.7328,-.0037,0;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,-1.5064,0;2.6938,-.3125,0;.868,-.4978,0;-.8653,-1.5065,0;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;-1.7328,-2.0141,0;3.3118,3.219,0;4.2647,4.5314,0;4.9692,6.1137,0;5.0737,5.1192,0;-2.5988,-3.5141,0;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;-1.7328,-3.0141,0;7.6259,9.28,0;8.8015,7.662,0;9.0227,9.0588,0;-3.0329,-.2506,0;-1.7328,.4963,0;-.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;-3.0341,-1.7552,0;2.8483,-.788,0;.8677,-.9978,0;-.4316,-1.7552,0;3.7858,.5023,0;2.2251,4.028,0;4.5124,6.3171,0;5.5305,4.9158,0;-2.3488,-3.9472,0;-2.8488,-3.0811,0;-3.0319,-3.7641,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5193926

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193926.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193926.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193926.sdf

Formula	C₂₈H₂₁F₃N₂O₂
MW	474.49
InChIKey	GVYWQBRKNKWGFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.52
logP	7.5424
PSA	40.19
MR	130.048
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.68818
PM7_Total_Energy_ev	-6080.59712
PM7_Electronic_Energy_ev	-45356.14369
PM7_Dipole_Debye	2.33329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-1.468
PM7_COSMO_Area_square_ang	485.51
PM7_COSMO_Volue_cubic_ang	544.31
PM7_Electron_Affinity_ev	1.468
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.002
PM7_Global_Hardness_ev	3.501
PM7_Global_Softness_ev	0.2856326763781777
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-0.87525
PM7_Electrophilicity_ev	3.526272636389603
OPENEYE_Name	4-[[5-(3-methoxyphenyl)indol-1-yl]methyl]-2-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]oxazole
SMILES	c1cc(cc(c1)OC)c2ccc3c(c2)ccn3Cc4coc(n4)C=Cc5ccc(cc5)C(F)(F)F
Canonical_SMILES	COc1cccc(c1)c1ccc2c(c1)ccn2Cc1coc(n1)/C=C/c1ccc(cc1)C(F)(F)F
InChI	1/C28H21F3N2O2/c1-34-25-4-2-3-20(16-25)21-8-11-26-22(15-21)13-14-33(26)17-24-18-35-27(32-24)12-7-19-5-9-23(10-6-19)28(29,30)31/h2-16,18H,17H2,1H3
InChI_3D	1S/C28H21F3N2O2/c1-34-25-4-2-3-20(16-25)21-8-11-26-22(15-21)13-14-33(26)17-24-18-35-27(32-24)12-7-19-5-9-23(10-6-19)28(29,30)31/h2-16,18H,17H2,1H3/b12-7+
AuxInfo	1/0/N:26,1,2,9,4,5,24,3,6,7,8,25,10,13,11,12,27,14,18,17,16,15,19,22,21,20,23,28,33,34,35,29,30,32,31/E:(5,6)(9,10)(29,30,31)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;s1;;;;d10;;s10s11;s3d11;s2d12s16;s4d5;s6d7;s8d15;d9s12;d14;;s18;s23w24;;s22;s19;s22d23;s13s20s27;s14s23;s21s26;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s26;s26;s26;s27;s27;/rC:-2.6003,-.5012,0;-1.7328,-.0037,0;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,-1.5064,0;2.6938,-.3125,0;.868,-.4978,0;-.8653,-1.5065,0;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;-1.7328,-2.0141,0;3.3118,3.219,0;4.2647,4.5314,0;4.9692,6.1137,0;5.0737,5.1192,0;-2.5988,-3.5141,0;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;-1.7328,-3.0141,0;7.6259,9.28,0;8.8015,7.662,0;9.0227,9.0588,0;-3.0329,-.2506,0;-1.7328,.4963,0;-.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;-3.0341,-1.7552,0;2.8483,-.788,0;.8677,-.9978,0;-.4316,-1.7552,0;3.7858,.5023,0;2.2251,4.028,0;4.5124,6.3171,0;5.5305,4.9158,0;-2.3488,-3.9472,0;-2.8488,-3.0811,0;-3.0319,-3.7641,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5193926
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193926.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193926.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193926.sdf