CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190803 (2533064)

Formula C₂₅H₂₁F₃N₄O₃S

MW 514.53

InChIKey MQKCORDSHWXYGE-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.44

logP 5.748

PSA 118.38

MR 126.216

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.91951

PM7_Total_Energy_ev -6556.19587

PM7_Electronic_Energy_ev -59607.6779

PM7_Dipole_Debye 1.61315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -1.561

PM7_COSMO_Area_square_ang 410.21

PM7_COSMO_Volue_cubic_ang 571.56

PM7_Electron_Affinity_ev 1.561

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -5.337

PM7_Electronigativity_ev 5.337

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 3.771659030720339

OPENEYE_Name ~{N}-[[4-(2-phenylthiazol-4-yl)tetrahydropyran-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

SMILES c1ccc(cc1)c2nc(cs2)C3(CCOCC3)CNC(=O)c4cccc(c4)c5nc(on5)C(F)(F)F

Canonical_SMILES O=C(c1cccc(c1)c1noc(n1)C(F)(F)F)NCC1(CCOCC1)c1csc(n1)c1ccccc1

InChI 1/C25H21F3N4O3S/c26-25(27,28)23-31-20(32-35-23)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)19-14-36-22(30-19)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)/f/h29H

InChI_3D 1S/C25H21F3N4O3S/c26-25(27,28)23-31-20(32-35-23)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)19-14-36-22(30-19)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,20,21,22,9,10,24,11,12,13,14,15,18,16,17,23,25,33,34,35,29,26,27,28,30,32,31,36/E:(2,3)(5,6)(9,10)(11,12)(26,27,28)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;d10;s12;s11;;s13;;;s19;s20;s14s19s20;s23;s17;s14d16;s15d17;d15;s18s24;d18;s17s28;s21s22;s25;s25;s25;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s29;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;4.1513,-3.9362,0;3.0146,.5905,0;2.4806,2.2413,0;4.2188,-4.934,0;3.2476,-3.4961,0;2.488,-5.056,0;-.3065,.9519,0;2.2646,1.2597,0;3.3917,-5.4961,0;2.4113,-4.0538,0;;3.4635,-6.4935,0;1.3131,.9519,0;3.0747,-8.0637,0;1.5123,-3.616,0;-1.3037,-2.3764,0;-1.7228,-.6928,0;-2.2791,-2.6192,0;-2.6983,-.9356,0;-1.0305,-1.4144,0;.5429,-2.1806,0;2.5451,-8.912,0;1.0014,0,0;2.6969,-7.1379,0;4.3146,-7.0215,0;1.4419,-2.6184,0;.6836,-4.1757,0;4.0728,-7.9965,0;-2.9814,-1.9001,0;1.6969,-8.3825,0;3.3934,-9.4416,0;2.0156,-9.7603,0;.5007,1.5426,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;4.5661,-3.657,0;2.9114,.1013,0;2.1105,2.5775,0;4.6683,-5.1529,0;3.2139,-2.9973,0;2.0745,-5.3371,0;-.7821,1.1062,0;-.8064,-2.4279,0;-1.2685,-2.8752,0;-1.9256,-.2357,0;-1.3077,-.4141,0;-2.075,-3.0757,0;-2.6926,-2.9003,0;-3.1953,-.8812,0;-2.732,-.4368,0;.3239,-2.6301,0;.7618,-1.7311,0;1.8563,-2.3386,0;

Duplicates CHEMBL5190803

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190803.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190803.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190803.sdf

Formula	C₂₅H₂₁F₃N₄O₃S
MW	514.53
InChIKey	MQKCORDSHWXYGE-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.44
logP	5.748
PSA	118.38
MR	126.216
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.91951
PM7_Total_Energy_ev	-6556.19587
PM7_Electronic_Energy_ev	-59607.6779
PM7_Dipole_Debye	1.61315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-1.561
PM7_COSMO_Area_square_ang	410.21
PM7_COSMO_Volue_cubic_ang	571.56
PM7_Electron_Affinity_ev	1.561
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-5.337
PM7_Electronigativity_ev	5.337
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	3.771659030720339
OPENEYE_Name	~{N}-[[4-(2-phenylthiazol-4-yl)tetrahydropyran-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILES	c1ccc(cc1)c2nc(cs2)C3(CCOCC3)CNC(=O)c4cccc(c4)c5nc(on5)C(F)(F)F
Canonical_SMILES	O=C(c1cccc(c1)c1noc(n1)C(F)(F)F)NCC1(CCOCC1)c1csc(n1)c1ccccc1
InChI	1/C25H21F3N4O3S/c26-25(27,28)23-31-20(32-35-23)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)19-14-36-22(30-19)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)/f/h29H
InChI_3D	1S/C25H21F3N4O3S/c26-25(27,28)23-31-20(32-35-23)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)19-14-36-22(30-19)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,20,21,22,9,10,24,11,12,13,14,15,18,16,17,23,25,33,34,35,29,26,27,28,30,32,31,36/E:(2,3)(5,6)(9,10)(11,12)(26,27,28)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;d10;s12;s11;;s13;;;s19;s20;s14s19s20;s23;s17;s14d16;s15d17;d15;s18s24;d18;s17s28;s21s22;s25;s25;s25;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s29;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;4.1513,-3.9362,0;3.0146,.5905,0;2.4806,2.2413,0;4.2188,-4.934,0;3.2476,-3.4961,0;2.488,-5.056,0;-.3065,.9519,0;2.2646,1.2597,0;3.3917,-5.4961,0;2.4113,-4.0538,0;;3.4635,-6.4935,0;1.3131,.9519,0;3.0747,-8.0637,0;1.5123,-3.616,0;-1.3037,-2.3764,0;-1.7228,-.6928,0;-2.2791,-2.6192,0;-2.6983,-.9356,0;-1.0305,-1.4144,0;.5429,-2.1806,0;2.5451,-8.912,0;1.0014,0,0;2.6969,-7.1379,0;4.3146,-7.0215,0;1.4419,-2.6184,0;.6836,-4.1757,0;4.0728,-7.9965,0;-2.9814,-1.9001,0;1.6969,-8.3825,0;3.3934,-9.4416,0;2.0156,-9.7603,0;.5007,1.5426,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;4.5661,-3.657,0;2.9114,.1013,0;2.1105,2.5775,0;4.6683,-5.1529,0;3.2139,-2.9973,0;2.0745,-5.3371,0;-.7821,1.1062,0;-.8064,-2.4279,0;-1.2685,-2.8752,0;-1.9256,-.2357,0;-1.3077,-.4141,0;-2.075,-3.0757,0;-2.6926,-2.9003,0;-3.1953,-.8812,0;-2.732,-.4368,0;.3239,-2.6301,0;.7618,-1.7311,0;1.8563,-2.3386,0;
Duplicates	CHEMBL5190803
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190803.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190803.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190803.sdf