CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199974_p7 (2542969)

Formula C₂₀H₁₇F₃N₃OS

MW 404.43

InChIKey QBVRUVKIWSBWPS-SIZCAPGVNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 4.7157

PSA 93.79

MR 104.315

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.47929

PM7_Total_Energy_ev -5106.62793

PM7_Electronic_Energy_ev -37046.58664

PM7_Dipole_Debye 18.99558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.199

PM7_LUMO_Energy_ev -4.273

PM7_COSMO_Area_square_ang 377.09

PM7_COSMO_Volue_cubic_ang 444.12

PM7_Electron_Affinity_ev 4.273

PM7_Ionization_Energy_ev 11.199

PM7_Energy_Gap_ev 6.926

PM7_Global_Hardness_ev 3.463

PM7_Global_Softness_ev 0.28876696505919724

PM7_Chemical_Potential_ev -7.736

PM7_Electronigativity_ev 7.736

PM7_Back_Donation_Energy_ev -0.86575

PM7_Electrophilicity_ev 8.64073000288767

OPENEYE_Name [(1~{R})-2-(1~{H}-indol-3-yl)-1-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(c3nc(cs3)c4ccc(cc4)OC(F)(F)F)[NH3+]

Canonical_SMILES [NH3+][C@@H](c1scc(n1)c1ccc(cc1)OC(F)(F)F)Cc1c[nH]c2c1cccc2

InChI 1/C20H16F3N3OS/c21-20(22,23)27-14-7-5-12(6-8-14)18-11-28-19(26-18)16(24)9-13-10-25-17-4-2-1-3-15(13)17/h1-8,10-11,16,25H,9,24H2/p+1/fC20H17F3N3OS/h24H/q+1

InChI_3D 1S/C20H16F3N3OS/c21-20(22,23)27-14-7-5-12(6-8-14)18-11-28-19(26-18)16(24)9-13-10-25-17-4-2-1-3-15(13)17/h1-8,10-11,16,25H,9,24H2/p+1/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,18,9,10,12,13,15,11,19,14,16,17,20,25,26,27,23,22,21,24,28/E:(5,6)(7,8)(21,22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNN+OFFFSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d3;s4d5;d9s11;d6s11;s7d8;d10s12;;s13;s17s18;;s16d17;s9s14;s19;s15s20;s20;s20;s20;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s22;s23;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;1.102,-5.9119,0;-.3016,-4.892,0;.868,1.5138,0;.5112,-6.7251,0;-.8924,-5.7052,0;3.2858,.5023,0;.9728,-3.239,0;1.736,-.0012,0;.6927,-4.9995,0;2.6938,-.3125,0;1.736,1.0058,0;-.4891,-6.6259,0;1.2805,-4.1905,0;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;-1.1111,-8.9552,0;2.2819,-4.1892,0;2.6938,1.3169,0;3.8524,-3.879,0;-1.5178,-8.0416,0;-.1975,-8.5485,0;-2.0246,-9.3619,0;-.7044,-9.8687,0;1.7792,-2.6473,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.5994,-5.9635,0;-.5042,-4.4349,0;.868,2.0138,0;.7159,-7.1813,0;-1.3895,-5.6515,0;3.7858,.5023,0;.497,-3.0853,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.0069,-4.3546,0;

Duplicates CHEMBL5199974_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p7.sdf

Formula	C₂₀H₁₇F₃N₃OS
MW	404.43
InChIKey	QBVRUVKIWSBWPS-SIZCAPGVNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	4.7157
PSA	93.79
MR	104.315
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.47929
PM7_Total_Energy_ev	-5106.62793
PM7_Electronic_Energy_ev	-37046.58664
PM7_Dipole_Debye	18.99558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.199
PM7_LUMO_Energy_ev	-4.273
PM7_COSMO_Area_square_ang	377.09
PM7_COSMO_Volue_cubic_ang	444.12
PM7_Electron_Affinity_ev	4.273
PM7_Ionization_Energy_ev	11.199
PM7_Energy_Gap_ev	6.926
PM7_Global_Hardness_ev	3.463
PM7_Global_Softness_ev	0.28876696505919724
PM7_Chemical_Potential_ev	-7.736
PM7_Electronigativity_ev	7.736
PM7_Back_Donation_Energy_ev	-0.86575
PM7_Electrophilicity_ev	8.64073000288767
OPENEYE_Name	[(1~{R})-2-(1~{H}-indol-3-yl)-1-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(c3nc(cs3)c4ccc(cc4)OC(F)(F)F)[NH3+]
Canonical_SMILES	[NH3+][C@@H](c1scc(n1)c1ccc(cc1)OC(F)(F)F)Cc1c[nH]c2c1cccc2
InChI	1/C20H16F3N3OS/c21-20(22,23)27-14-7-5-12(6-8-14)18-11-28-19(26-18)16(24)9-13-10-25-17-4-2-1-3-15(13)17/h1-8,10-11,16,25H,9,24H2/p+1/fC20H17F3N3OS/h24H/q+1
InChI_3D	1S/C20H16F3N3OS/c21-20(22,23)27-14-7-5-12(6-8-14)18-11-28-19(26-18)16(24)9-13-10-25-17-4-2-1-3-15(13)17/h1-8,10-11,16,25H,9,24H2/p+1/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,18,9,10,12,13,15,11,19,14,16,17,20,25,26,27,23,22,21,24,28/E:(5,6)(7,8)(21,22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNN+OFFFSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d3;s4d5;d9s11;d6s11;s7d8;d10s12;;s13;s17s18;;s16d17;s9s14;s19;s15s20;s20;s20;s20;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s22;s23;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;1.102,-5.9119,0;-.3016,-4.892,0;.868,1.5138,0;.5112,-6.7251,0;-.8924,-5.7052,0;3.2858,.5023,0;.9728,-3.239,0;1.736,-.0012,0;.6927,-4.9995,0;2.6938,-.3125,0;1.736,1.0058,0;-.4891,-6.6259,0;1.2805,-4.1905,0;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;-1.1111,-8.9552,0;2.2819,-4.1892,0;2.6938,1.3169,0;3.8524,-3.879,0;-1.5178,-8.0416,0;-.1975,-8.5485,0;-2.0246,-9.3619,0;-.7044,-9.8687,0;1.7792,-2.6473,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.5994,-5.9635,0;-.5042,-4.4349,0;.868,2.0138,0;.7159,-7.1813,0;-1.3895,-5.6515,0;3.7858,.5023,0;.497,-3.0853,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.0069,-4.3546,0;
Duplicates	CHEMBL5199974_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p7.sdf