CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12632_p0 (10407)

Formula C₂₂H₂₅F₃N₄O₃S

MW 482.52

InChIKey CFKBNYUHQSQBSX-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.2422

PSA 122.8

MR 119.299

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.79244

PM7_Total_Energy_ev -6243.79751

PM7_Electronic_Energy_ev -54730.87213

PM7_Dipole_Debye 9.23077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -1.557

PM7_COSMO_Area_square_ang 414.6

PM7_COSMO_Volue_cubic_ang 544.07

PM7_Electron_Affinity_ev 1.557

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -5.4625

PM7_Electronigativity_ev 5.4625

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 3.8201134617846626

OPENEYE_Name ~{N}-[2-[[1-(4-hydroxy-4-thiazol-5-yl-cyclohexyl)azetidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide

SMILES c1cc(cc(c1)C(F)(F)F)C(=O)NCC(=O)NC2CN(C2)C3CCC(CC3)(c4cncs4)O

Canonical_SMILES O=C(N[C@@H]1CN(C1)[C@@H]1CC[C@](CC1)(O)c1cncs1)CNC(=O)c1cccc(c1)C(F)(F)F

InChI 1/C22H25F3N4O3S/c23-22(24,25)15-3-1-2-14(8-15)20(31)27-10-19(30)28-16-11-29(12-16)17-4-6-21(32,7-5-17)18-9-26-13-33-18/h1-3,8-9,13,16-17,32H,4-7,10-12H2,(H,27,31)(H,28,30)/f/h27-28H

InChI_3D 1S/C22H25F3N4O3S/c23-22(24,25)15-3-1-2-14(8-15)20(31)27-10-19(30)28-16-11-29(12-16)17-4-6-21(32,7-5-17)18-9-26-13-33-18/h1-3,8-9,13,16-17,32H,4-7,10-12H2,(H,27,31)(H,28,30)/t17-,21-

AuxInfo 1/1/N:1,2,3,12,13,14,15,4,5,21,16,17,6,7,8,19,18,9,11,10,20,22,30,31,32,23,25,26,24,28,27,29,33/E:(4,5)(6,7)(11,12)(23,24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;s7;;;;s12;s13;;;s12s13;s16s17;s9s14s15;s11;s8;s5d6;s16s17s18;s10s21;s11s19;d10;d11;s20;s22;s22;s22;s6s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s25;s26;s29;/rC:-13.0105,-1.7039,0;-12.0533,-1.4144,0;-13.2367,-2.6833,0;-11.5462,-3.0737,0;;1.3131,.9519,0;-11.32,-2.0943,0;-12.5057,-3.3732,0;-.3065,.9519,0;-10.3641,-1.8006,0;-7.72,-1.8942,0;-3.0456,.1184,0;-3.6993,1.7256,0;-2.1145,.4972,0;-2.7682,2.1043,0;-4.3591,-1.7676,0;-5.6085,-1.1054,0;-3.8333,.7345,0;-5.3149,-2.0612,0;-1.9711,1.492,0;-8.6759,-2.1879,0;-12.7307,-4.3476,0;1.0014,0,0;-4.6527,-.8117,0;-9.6318,-2.4816,0;-6.9877,-2.5752,0;-10.1405,-.8259,0;-7.4964,-.9195,0;-1.1562,3.0407,0;-13.705,-4.1226,0;-11.7563,-4.5726,0;-12.9557,-5.3219,0;.5007,1.5426,0;-13.3757,-1.3624,0;-11.9408,-.9272,0;-13.7153,-2.8281,0;-11.1795,-3.4137,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.417,-.2163,0;-2.78,-.3052,0;-3.8049,2.2143,0;-4.1989,1.706,0;-2.0103,.0081,0;-1.6148,.5138,0;-2.3987,2.4412,0;-3.035,2.5272,0;-4.2122,-2.2455,0;-3.8811,-1.6207,0;-5.7554,-.6275,0;-6.0865,-1.2523,0;-4.3093,.8875,0;-5.168,-2.5392,0;-8.8227,-1.71,0;-8.529,-2.6659,0;-9.7436,-2.969,0;-7.0995,-3.0625,0;-.6565,3.0603,0;

Duplicates DB12632_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12632_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12632_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12632_p0.sdf

Formula	C₂₂H₂₅F₃N₄O₃S
MW	482.52
InChIKey	CFKBNYUHQSQBSX-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.2422
PSA	122.8
MR	119.299
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.79244
PM7_Total_Energy_ev	-6243.79751
PM7_Electronic_Energy_ev	-54730.87213
PM7_Dipole_Debye	9.23077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-1.557
PM7_COSMO_Area_square_ang	414.6
PM7_COSMO_Volue_cubic_ang	544.07
PM7_Electron_Affinity_ev	1.557
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-5.4625
PM7_Electronigativity_ev	5.4625
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	3.8201134617846626
OPENEYE_Name	~{N}-[2-[[1-(4-hydroxy-4-thiazol-5-yl-cyclohexyl)azetidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)NCC(=O)NC2CN(C2)C3CCC(CC3)(c4cncs4)O
Canonical_SMILES	O=C(N[C@@H]1CN(C1)[C@@H]1CC[C@](CC1)(O)c1cncs1)CNC(=O)c1cccc(c1)C(F)(F)F
InChI	1/C22H25F3N4O3S/c23-22(24,25)15-3-1-2-14(8-15)20(31)27-10-19(30)28-16-11-29(12-16)17-4-6-21(32,7-5-17)18-9-26-13-33-18/h1-3,8-9,13,16-17,32H,4-7,10-12H2,(H,27,31)(H,28,30)/f/h27-28H
InChI_3D	1S/C22H25F3N4O3S/c23-22(24,25)15-3-1-2-14(8-15)20(31)27-10-19(30)28-16-11-29(12-16)17-4-6-21(32,7-5-17)18-9-26-13-33-18/h1-3,8-9,13,16-17,32H,4-7,10-12H2,(H,27,31)(H,28,30)/t17-,21-
AuxInfo	1/1/N:1,2,3,12,13,14,15,4,5,21,16,17,6,7,8,19,18,9,11,10,20,22,30,31,32,23,25,26,24,28,27,29,33/E:(4,5)(6,7)(11,12)(23,24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;s7;;;;s12;s13;;;s12s13;s16s17;s9s14s15;s11;s8;s5d6;s16s17s18;s10s21;s11s19;d10;d11;s20;s22;s22;s22;s6s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s25;s26;s29;/rC:-13.0105,-1.7039,0;-12.0533,-1.4144,0;-13.2367,-2.6833,0;-11.5462,-3.0737,0;;1.3131,.9519,0;-11.32,-2.0943,0;-12.5057,-3.3732,0;-.3065,.9519,0;-10.3641,-1.8006,0;-7.72,-1.8942,0;-3.0456,.1184,0;-3.6993,1.7256,0;-2.1145,.4972,0;-2.7682,2.1043,0;-4.3591,-1.7676,0;-5.6085,-1.1054,0;-3.8333,.7345,0;-5.3149,-2.0612,0;-1.9711,1.492,0;-8.6759,-2.1879,0;-12.7307,-4.3476,0;1.0014,0,0;-4.6527,-.8117,0;-9.6318,-2.4816,0;-6.9877,-2.5752,0;-10.1405,-.8259,0;-7.4964,-.9195,0;-1.1562,3.0407,0;-13.705,-4.1226,0;-11.7563,-4.5726,0;-12.9557,-5.3219,0;.5007,1.5426,0;-13.3757,-1.3624,0;-11.9408,-.9272,0;-13.7153,-2.8281,0;-11.1795,-3.4137,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.417,-.2163,0;-2.78,-.3052,0;-3.8049,2.2143,0;-4.1989,1.706,0;-2.0103,.0081,0;-1.6148,.5138,0;-2.3987,2.4412,0;-3.035,2.5272,0;-4.2122,-2.2455,0;-3.8811,-1.6207,0;-5.7554,-.6275,0;-6.0865,-1.2523,0;-4.3093,.8875,0;-5.168,-2.5392,0;-8.8227,-1.71,0;-8.529,-2.6659,0;-9.7436,-2.969,0;-7.0995,-3.0625,0;-.6565,3.0603,0;
Duplicates	DB12632_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12632_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12632_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12632_p0.sdf