CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12015 (9749)

Formula C₁₉H₂₂F₃N₅O₂S

MW 441.47

InChIKey STUWGJZDJHPWGZ-LPDQZMHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 4.5462

PSA 129.45

MR 111.306

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.61056

PM7_Total_Energy_ev -5727.25106

PM7_Electronic_Energy_ev -44012.79556

PM7_Dipole_Debye 2.60511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 416.27

PM7_COSMO_Volue_cubic_ang 480.95

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.3781568891956333

OPENEYE_Name (2~{S})-~{N}1-[4-methyl-5-[2-(2,2,2-trifluoro-1,1-dimethyl-ethyl)-4-pyridyl]thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

SMILES c1cnc(cc1c2c(nc(s2)NC(=O)N3CCCC3C(=O)N)C)C(C)(C)C(F)(F)F

Canonical_SMILES NC(=O)[C@@H]1CCCN1C(=O)Nc1nc(c(s1)c1ccnc(c1)C(C(F)(F)F)(C)C)C

InChI 1/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/f/h26H,23H2

InChI_3D 1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1

AuxInfo 1/1/N:15,16,17,11,12,1,3,13,2,7,4,14,6,5,9,8,10,18,19,27,28,29,23,20,21,24,22,25,26,30/E:(2,3)(20,21,22)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s4;s2;d5;;;;;s11;s11;s9s12;s7;;;s6s16s17;s18;s3d6;s7d8;s10s13s14;s9;s8s10;d9;d10;s19;s19;s19;s5s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s23;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.8675,1.5027,0;-.8108,-1.5853,0;.4999,-2.5405,0;5.3855,-3.7061,0;2.081,-3.2477,0;3.1639,-5.6017,0;3.9761,-5.0157,0;2.3584,-5.0092,0;3.672,-4.0614,0;-1.7613,-1.2747,0;1.2376,2.8676,0;2.2324,1.1326,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;-.5017,-2.5378,0;2.6674,-4.0577,0;5.6993,-2.7566,0;1.0863,-3.3505,0;6.0509,-4.4525,0;2.4893,-2.3349,0;2.1051,3.3651,0;3.0999,1.6301,0;3.47,2.995,0;.811,-1.5855,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.497,-5.9747,0;2.8275,-5.9716,0;4.4338,-4.8145,0;4.2243,-5.4497,0;2.1068,-5.4413,0;1.902,-4.805,0;3.6218,-3.5639,0;-1.9167,-1.75,0;-1.606,-.7994,0;-2.2366,-1.1194,0;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;6.1889,-2.6551,0;5.3666,-2.3833,0;.8821,-3.807,0;

Duplicates DB12015

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12015.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12015.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12015.sdf

Formula	C₁₉H₂₂F₃N₅O₂S
MW	441.47
InChIKey	STUWGJZDJHPWGZ-LPDQZMHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	4.5462
PSA	129.45
MR	111.306
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.61056
PM7_Total_Energy_ev	-5727.25106
PM7_Electronic_Energy_ev	-44012.79556
PM7_Dipole_Debye	2.60511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	416.27
PM7_COSMO_Volue_cubic_ang	480.95
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.3781568891956333
OPENEYE_Name	(2~{S})-~{N}1-[4-methyl-5-[2-(2,2,2-trifluoro-1,1-dimethyl-ethyl)-4-pyridyl]thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILES	c1cnc(cc1c2c(nc(s2)NC(=O)N3CCCC3C(=O)N)C)C(C)(C)C(F)(F)F
Canonical_SMILES	NC(=O)[C@@H]1CCCN1C(=O)Nc1nc(c(s1)c1ccnc(c1)C(C(F)(F)F)(C)C)C
InChI	1/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/f/h26H,23H2
InChI_3D	1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
AuxInfo	1/1/N:15,16,17,11,12,1,3,13,2,7,4,14,6,5,9,8,10,18,19,27,28,29,23,20,21,24,22,25,26,30/E:(2,3)(20,21,22)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s4;s2;d5;;;;;s11;s11;s9s12;s7;;;s6s16s17;s18;s3d6;s7d8;s10s13s14;s9;s8s10;d9;d10;s19;s19;s19;s5s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s23;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.8675,1.5027,0;-.8108,-1.5853,0;.4999,-2.5405,0;5.3855,-3.7061,0;2.081,-3.2477,0;3.1639,-5.6017,0;3.9761,-5.0157,0;2.3584,-5.0092,0;3.672,-4.0614,0;-1.7613,-1.2747,0;1.2376,2.8676,0;2.2324,1.1326,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;-.5017,-2.5378,0;2.6674,-4.0577,0;5.6993,-2.7566,0;1.0863,-3.3505,0;6.0509,-4.4525,0;2.4893,-2.3349,0;2.1051,3.3651,0;3.0999,1.6301,0;3.47,2.995,0;.811,-1.5855,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.497,-5.9747,0;2.8275,-5.9716,0;4.4338,-4.8145,0;4.2243,-5.4497,0;2.1068,-5.4413,0;1.902,-4.805,0;3.6218,-3.5639,0;-1.9167,-1.75,0;-1.606,-.7994,0;-2.2366,-1.1194,0;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;6.1889,-2.6551,0;5.3666,-2.3833,0;.8821,-3.807,0;
Duplicates	DB12015
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12015.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12015.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12015.sdf