CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12632_p7 (10408)

Formula C₂₂H₂₆F₃N₄O₃S

MW 483.53

InChIKey CFKBNYUHQSQBSX-RNFGMGQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.4564

PSA 124

MR 120.261

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.3803

PM7_Total_Energy_ev -6250.98254

PM7_Electronic_Energy_ev -55406.62435

PM7_Dipole_Debye 12.31241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.788

PM7_LUMO_Energy_ev -3.709

PM7_COSMO_Area_square_ang 417.87

PM7_COSMO_Volue_cubic_ang 543.36

PM7_Electron_Affinity_ev 3.709

PM7_Ionization_Energy_ev 11.788

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -7.7485

PM7_Electronigativity_ev 7.7485

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 7.431520268597598

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

SMILES c1cc(cc(c1)C(F)(F)F)C(=O)NCC(=O)NC2C[NH+](C2)C3CCC(CC3)(c4cncs4)O

Canonical_SMILES O=C(N[C@@H]1C[N@@H+](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)/p+1/fC22H26F3N4O3S/h27-29H/q+1

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)/p+1/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:59nCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-13.0364,4.7913,0;-12.0847,4.484,0;-13.2443,5.7747,0;-11.5468,6.1336,0;;1.3131,.9519,0;-11.3389,5.1501,0;-12.5006,6.4509,0;-.3065,.9519,0;-10.3886,4.8387,0;-7.7433,4.883,0;-2.0343,3.2349,0;-3.5072,2.3178,0;-1.503,2.3816,0;-2.9758,1.4645,0;-4.3853,4.6938,0;-5.6469,4.0551,0;-3.0337,3.1986,0;-5.3354,5.0053,0;-1.9711,1.492,0;-8.6935,5.1945,0;-12.7074,7.4293,0;1.0014,0,0;-4.6967,3.7437,0;-9.6438,5.5059,0;-6.9984,5.5503,0;-10.1832,3.86,0;-7.5378,3.9044,0;-2.2208,-.2401,0;-13.6858,7.2224,0;-11.729,7.6361,0;-12.9142,8.4076,0;.5007,1.5426,0;-13.4078,4.4566,0;-11.9813,3.9948,0;-13.7201,5.9284,0;-11.1739,6.4666,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.1385,3.7239,0;-1.5706,3.4219,0;-3.8796,1.9842,0;-3.9001,2.627,0;-1.1316,2.7163,0;-1.1083,2.0747,0;-2.8746,.9748,0;-3.4401,1.2788,0;-4.2295,5.169,0;-3.9101,4.5381,0;-5.8026,3.5799,0;-6.122,4.2108,0;-2.9638,3.6937,0;-5.1797,5.4804,0;-8.8492,4.7193,0;-8.5378,5.6696,0;-9.7465,5.9953,0;-7.1011,6.0396,0;-1.8278,-.5493,0;-4.8524,3.2685,0;

Duplicates DB12632_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12632_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12632_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12632_p7.sdf

Formula	C₂₂H₂₆F₃N₄O₃S
MW	483.53
InChIKey	CFKBNYUHQSQBSX-RNFGMGQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.4564
PSA	124
MR	120.261
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.3803
PM7_Total_Energy_ev	-6250.98254
PM7_Electronic_Energy_ev	-55406.62435
PM7_Dipole_Debye	12.31241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.788
PM7_LUMO_Energy_ev	-3.709
PM7_COSMO_Area_square_ang	417.87
PM7_COSMO_Volue_cubic_ang	543.36
PM7_Electron_Affinity_ev	3.709
PM7_Ionization_Energy_ev	11.788
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-7.7485
PM7_Electronigativity_ev	7.7485
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	7.431520268597598
OPENEYE_Name	~{N}-[2-[[1-(4-hydroxy-4-thiazol-5-yl-cyclohexyl)azetidin-1-ium-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)NCC(=O)NC2C[NH+](C2)C3CCC(CC3)(c4cncs4)O
Canonical_SMILES	O=C(N[C@@H]1C[N@@H+](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)/p+1/fC22H26F3N4O3S/h27-29H/q+1
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)/p+1/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:59nCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-13.0364,4.7913,0;-12.0847,4.484,0;-13.2443,5.7747,0;-11.5468,6.1336,0;;1.3131,.9519,0;-11.3389,5.1501,0;-12.5006,6.4509,0;-.3065,.9519,0;-10.3886,4.8387,0;-7.7433,4.883,0;-2.0343,3.2349,0;-3.5072,2.3178,0;-1.503,2.3816,0;-2.9758,1.4645,0;-4.3853,4.6938,0;-5.6469,4.0551,0;-3.0337,3.1986,0;-5.3354,5.0053,0;-1.9711,1.492,0;-8.6935,5.1945,0;-12.7074,7.4293,0;1.0014,0,0;-4.6967,3.7437,0;-9.6438,5.5059,0;-6.9984,5.5503,0;-10.1832,3.86,0;-7.5378,3.9044,0;-2.2208,-.2401,0;-13.6858,7.2224,0;-11.729,7.6361,0;-12.9142,8.4076,0;.5007,1.5426,0;-13.4078,4.4566,0;-11.9813,3.9948,0;-13.7201,5.9284,0;-11.1739,6.4666,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.1385,3.7239,0;-1.5706,3.4219,0;-3.8796,1.9842,0;-3.9001,2.627,0;-1.1316,2.7163,0;-1.1083,2.0747,0;-2.8746,.9748,0;-3.4401,1.2788,0;-4.2295,5.169,0;-3.9101,4.5381,0;-5.8026,3.5799,0;-6.122,4.2108,0;-2.9638,3.6937,0;-5.1797,5.4804,0;-8.8492,4.7193,0;-8.5378,5.6696,0;-9.7465,5.9953,0;-7.1011,6.0396,0;-1.8278,-.5493,0;-4.8524,3.2685,0;
Duplicates	DB12632_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12632_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12632_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12632_p7.sdf