CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07362 (6796)

Formula C₁₉H₁₇F₃N₈OS

MW 462.46

InChIKey UOLCZAFAGDOUFX-WSMUDBHRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.3562

PSA 137.89

MR 114.58

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.87425

PM7_Total_Energy_ev -5920.13533

PM7_Electronic_Energy_ev -43605.29093

PM7_Dipole_Debye 5.57026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -1.586

PM7_COSMO_Area_square_ang 436.41

PM7_COSMO_Volue_cubic_ang 495.42

PM7_Electron_Affinity_ev 1.586

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 7.124

PM7_Global_Hardness_ev 3.562

PM7_Global_Softness_ev 0.2807411566535654

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -0.8905

PM7_Electrophilicity_ev 3.7200875912408757

OPENEYE_Name 1-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

SMILES c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(cnn4C)ncn3)C(F)(F)F

Canonical_SMILES O=C(Nc1ncc(s1)CCNc1ncnc2c1n(C)nc2)Nc1cccc(c1)C(F)(F)F

InChI 1/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)/f/h23,28-29H

InChI_3D 1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)

AuxInfo 1/1/N:16,1,2,3,17,18,4,6,5,7,8,11,12,9,10,13,15,14,19,29,30,31,26,20,22,23,21,25,27,24,28,32/E:(20,21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;s5;d9;d3s4;d6;s10;;;;s12;s17;s8;s6d14;d5;d7s9;s7d13;s10s16s21;s11s15;s13s18;s14s15;d15;s19;s19;s19;s12s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s25;s26;s27;/rC:-8.3978,-.2208,0;-7.809,-1.0292,0;-7.9873,.6968,0;-6.4036,-.0117,0;1.8258,-1.8263,0;-2.6996,3.4949,0;-.868,-1.5137,0;-6.814,-.9292,0;.868,-1.515,0;.868,-.5079,0;-6.9882,.806,0;-2.5981,2.5,0;;-4.1822,2.8373,0;-5.5852,1.8217,0;2.1349,.7541,0;-1.7321,2,0;-.866,1.5,0;-6.2288,-1.7401,0;-3.679,3.7034,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-6.5799,1.7188,0;0,1,0;-5.1769,2.7345,0;-4.9988,1.0117,0;-5.4179,-1.1549,0;-7.0396,-2.3253,0;-5.6435,-2.551,0;-3.5106,2.0904,0;-8.895,-.273,0;-8.0132,-1.4856,0;-8.2817,1.1009,0;-5.9061,.0383,0;1.9803,-2.3018,0;-2.3274,3.8288,0;-1.3007,-1.7643,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;-6.8731,2.1239,0;.433,1.25,0;-5.4701,3.1395,0;

Duplicates DB07362

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07362.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07362.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07362.sdf

Formula	C₁₉H₁₇F₃N₈OS
MW	462.46
InChIKey	UOLCZAFAGDOUFX-WSMUDBHRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.3562
PSA	137.89
MR	114.58
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.87425
PM7_Total_Energy_ev	-5920.13533
PM7_Electronic_Energy_ev	-43605.29093
PM7_Dipole_Debye	5.57026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-1.586
PM7_COSMO_Area_square_ang	436.41
PM7_COSMO_Volue_cubic_ang	495.42
PM7_Electron_Affinity_ev	1.586
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	7.124
PM7_Global_Hardness_ev	3.562
PM7_Global_Softness_ev	0.2807411566535654
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-0.8905
PM7_Electrophilicity_ev	3.7200875912408757
OPENEYE_Name	1-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(cnn4C)ncn3)C(F)(F)F
Canonical_SMILES	O=C(Nc1ncc(s1)CCNc1ncnc2c1n(C)nc2)Nc1cccc(c1)C(F)(F)F
InChI	1/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)/f/h23,28-29H
InChI_3D	1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)
AuxInfo	1/1/N:16,1,2,3,17,18,4,6,5,7,8,11,12,9,10,13,15,14,19,29,30,31,26,20,22,23,21,25,27,24,28,32/E:(20,21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;s5;d9;d3s4;d6;s10;;;;s12;s17;s8;s6d14;d5;d7s9;s7d13;s10s16s21;s11s15;s13s18;s14s15;d15;s19;s19;s19;s12s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s25;s26;s27;/rC:-8.3978,-.2208,0;-7.809,-1.0292,0;-7.9873,.6968,0;-6.4036,-.0117,0;1.8258,-1.8263,0;-2.6996,3.4949,0;-.868,-1.5137,0;-6.814,-.9292,0;.868,-1.515,0;.868,-.5079,0;-6.9882,.806,0;-2.5981,2.5,0;;-4.1822,2.8373,0;-5.5852,1.8217,0;2.1349,.7541,0;-1.7321,2,0;-.866,1.5,0;-6.2288,-1.7401,0;-3.679,3.7034,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-6.5799,1.7188,0;0,1,0;-5.1769,2.7345,0;-4.9988,1.0117,0;-5.4179,-1.1549,0;-7.0396,-2.3253,0;-5.6435,-2.551,0;-3.5106,2.0904,0;-8.895,-.273,0;-8.0132,-1.4856,0;-8.2817,1.1009,0;-5.9061,.0383,0;1.9803,-2.3018,0;-2.3274,3.8288,0;-1.3007,-1.7643,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;-6.8731,2.1239,0;.433,1.25,0;-5.4701,3.1395,0;
Duplicates	DB07362
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07362.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07362.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07362.sdf