CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12693_p0 (10478)

Formula C₂₇H₂₅F₂N₃OS

MW 477.57

InChIKey JUQLTPCYUFPYKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 5.4209

PSA 65.85

MR 136.825

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.34981

PM7_Total_Energy_ev -5614.87513

PM7_Electronic_Energy_ev -47402.98223

PM7_Dipole_Debye 3.99764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 472.2

PM7_COSMO_Volue_cubic_ang 561.37

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 3.2098685943408527

OPENEYE_Name 6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidyl]ethyl]-7-methyl-thiazolo[3,2-a]pyrimidin-5-one

SMILES c1cc(ccc1C(=C2CCN(CC2)CCc3c(nc4n(c3=O)ccs4)C)c5ccc(cc5)F)F

Canonical_SMILES Fc1ccc(cc1)C(=C1CCN(CC1)CCc1c(C)nc2n(c1=O)ccs2)c1ccc(cc1)F

InChI 1/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3

InChI_3D 1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3

AuxInfo 1/0/N:25,1,2,3,4,5,6,7,8,21,22,26,23,24,27,13,14,16,9,10,18,11,12,15,20,17,19,32,33,28,30,29,31,34/E:(2,3,4,5)(6,7,8,9)(10,11)(13,14)(19,20)(22,23)(28,29)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;d13;;d15;s15;;;s9s10d18;s18;s18;s21;s22;s16;s15;s26;s16d19;s13s17s19;s23s24s27;d17;s11;s12;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:-4.3301,-5.259,0;-6.0651,-5.2615,0;-7.5815,-2.6437,0;-6.7162,-1.1399,0;-4.3286,-6.2642,0;-6.0636,-6.2667,0;-8.4527,-2.1423,0;-7.5874,-.6385,0;-5.1983,-4.7627,0;-6.7176,-2.1399,0;-5.1954,-6.7731,0;-8.4601,-1.1372,0;2.6938,-.3125,0;3.2858,.5023,0;;0,1.0058,0;.868,-.4978,0;-4.3355,-2.5115,0;1.736,1.0058,0;-5.2008,-3.0127,0;-4.3399,-1.5114,0;-3.4702,-3.0127,0;-3.4701,-1.0076,0;-2.6004,-2.5089,0;-.8675,1.5032,0;-.8653,-.5013,0;-1.7306,-1.0025,0;.868,1.5138,0;1.736,-.0012,0;-2.5959,-1.5038,0;.8675,-1.4978,0;-5.1939,-7.7731,0;-9.3269,-.6385,0;2.6938,1.3169,0;-3.8978,-5.0077,0;-6.4981,-5.0115,0;-7.58,-3.1437,0;-6.2831,-.8899,0;-3.8945,-6.5123,0;-6.497,-6.516,0;-8.8847,-2.3942,0;-7.5867,-.1385,0;2.8483,-.788,0;3.7858,.5023,0;-4.832,-1.5999,0;-4.512,-1.042,0;-3.1486,-3.3956,0;-3.7918,-3.3956,0;-3.7928,-.6257,0;-3.1507,-.6228,0;-2.1078,-2.4233,0;-2.4296,-2.9788,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.48,-1.4352,0;-1.9812,-.5699,0;

Duplicates DB12693_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12693_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12693_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12693_p0.sdf

Formula	C₂₇H₂₅F₂N₃OS
MW	477.57
InChIKey	JUQLTPCYUFPYKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	5.4209
PSA	65.85
MR	136.825
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.34981
PM7_Total_Energy_ev	-5614.87513
PM7_Electronic_Energy_ev	-47402.98223
PM7_Dipole_Debye	3.99764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	472.2
PM7_COSMO_Volue_cubic_ang	561.37
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	3.2098685943408527
OPENEYE_Name	6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidyl]ethyl]-7-methyl-thiazolo[3,2-a]pyrimidin-5-one
SMILES	c1cc(ccc1C(=C2CCN(CC2)CCc3c(nc4n(c3=O)ccs4)C)c5ccc(cc5)F)F
Canonical_SMILES	Fc1ccc(cc1)C(=C1CCN(CC1)CCc1c(C)nc2n(c1=O)ccs2)c1ccc(cc1)F
InChI	1/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
InChI_3D	1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
AuxInfo	1/0/N:25,1,2,3,4,5,6,7,8,21,22,26,23,24,27,13,14,16,9,10,18,11,12,15,20,17,19,32,33,28,30,29,31,34/E:(2,3,4,5)(6,7,8,9)(10,11)(13,14)(19,20)(22,23)(28,29)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;d13;;d15;s15;;;s9s10d18;s18;s18;s21;s22;s16;s15;s26;s16d19;s13s17s19;s23s24s27;d17;s11;s12;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:-4.3301,-5.259,0;-6.0651,-5.2615,0;-7.5815,-2.6437,0;-6.7162,-1.1399,0;-4.3286,-6.2642,0;-6.0636,-6.2667,0;-8.4527,-2.1423,0;-7.5874,-.6385,0;-5.1983,-4.7627,0;-6.7176,-2.1399,0;-5.1954,-6.7731,0;-8.4601,-1.1372,0;2.6938,-.3125,0;3.2858,.5023,0;;0,1.0058,0;.868,-.4978,0;-4.3355,-2.5115,0;1.736,1.0058,0;-5.2008,-3.0127,0;-4.3399,-1.5114,0;-3.4702,-3.0127,0;-3.4701,-1.0076,0;-2.6004,-2.5089,0;-.8675,1.5032,0;-.8653,-.5013,0;-1.7306,-1.0025,0;.868,1.5138,0;1.736,-.0012,0;-2.5959,-1.5038,0;.8675,-1.4978,0;-5.1939,-7.7731,0;-9.3269,-.6385,0;2.6938,1.3169,0;-3.8978,-5.0077,0;-6.4981,-5.0115,0;-7.58,-3.1437,0;-6.2831,-.8899,0;-3.8945,-6.5123,0;-6.497,-6.516,0;-8.8847,-2.3942,0;-7.5867,-.1385,0;2.8483,-.788,0;3.7858,.5023,0;-4.832,-1.5999,0;-4.512,-1.042,0;-3.1486,-3.3956,0;-3.7918,-3.3956,0;-3.7928,-.6257,0;-3.1507,-.6228,0;-2.1078,-2.4233,0;-2.4296,-2.9788,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.48,-1.4352,0;-1.9812,-.5699,0;
Duplicates	DB12693_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12693_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12693_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12693_p0.sdf