CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03009_t0 (3294)

Formula C₁₂H₁₄F₃N₃O₂S

MW 321.32

InChIKey UDBHGUOSOKOIAX-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.8312

PSA 91.36

MR 75.3197

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.11764

PM7_Total_Energy_ev -4386.41312

PM7_Electronic_Energy_ev -26414.72483

PM7_Dipole_Debye 2.63343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 313.26

PM7_COSMO_Volue_cubic_ang 340.36

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -5.3325

PM7_Electronigativity_ev 5.3325

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 3.4371517285144444

OPENEYE_Name 2-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-6-(trifluoromethyl)-1~{H}-pyrimidin-4-one

SMILES c1c([nH]c(nc1=O)SCC(=O)N2CCCCC2)C(F)(F)F

Canonical_SMILES O=C(N1CCCCC1)CSc1[nH]c(cc(=O)n1)C(F)(F)F

InChI 1/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)/f/h16H

InChI_3D 1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)

AuxInfo 1/1/N:6,7,8,9,10,1,11,2,3,5,4,12,18,19,20,14,13,15,16,17,21/E:(2,3)(4,5)(13,14,15)/F:m/E:m/rA:35nCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s5;s2;s3d4;s2s4;s5s9s10;d3;d5;s12;s12;s12;s4s11;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;.0053,5.0153,0;.8714,5.5153,0;-.0005,4.0153,0;1.7404,5.0102,0;.8686,3.5102,0;2.6052,2.5026,0;-.8675,1.5026,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;.8674,-1.4976,0;3.4755,4.0001,0;-1.365,.6351,0;-.37,2.3701,0;-1.7349,2.0001,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4874,4.9304,0;-.1648,5.4855,0;.5503,5.8987,0;1.1935,5.8977,0;-.1733,3.5461,0;-.4924,4.1045,0;1.9119,5.4799,0;2.2329,4.9239,0;1.1874,3.125,0;.5454,3.1287,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates DB03009_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03009_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03009_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03009_t0.sdf

Formula	C₁₂H₁₄F₃N₃O₂S
MW	321.32
InChIKey	UDBHGUOSOKOIAX-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.8312
PSA	91.36
MR	75.3197
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.11764
PM7_Total_Energy_ev	-4386.41312
PM7_Electronic_Energy_ev	-26414.72483
PM7_Dipole_Debye	2.63343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	313.26
PM7_COSMO_Volue_cubic_ang	340.36
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-5.3325
PM7_Electronigativity_ev	5.3325
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	3.4371517285144444
OPENEYE_Name	2-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-6-(trifluoromethyl)-1~{H}-pyrimidin-4-one
SMILES	c1c([nH]c(nc1=O)SCC(=O)N2CCCCC2)C(F)(F)F
Canonical_SMILES	O=C(N1CCCCC1)CSc1[nH]c(cc(=O)n1)C(F)(F)F
InChI	1/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)/f/h16H
InChI_3D	1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)
AuxInfo	1/1/N:6,7,8,9,10,1,11,2,3,5,4,12,18,19,20,14,13,15,16,17,21/E:(2,3)(4,5)(13,14,15)/F:m/E:m/rA:35nCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s5;s2;s3d4;s2s4;s5s9s10;d3;d5;s12;s12;s12;s4s11;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;.0053,5.0153,0;.8714,5.5153,0;-.0005,4.0153,0;1.7404,5.0102,0;.8686,3.5102,0;2.6052,2.5026,0;-.8675,1.5026,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;.8674,-1.4976,0;3.4755,4.0001,0;-1.365,.6351,0;-.37,2.3701,0;-1.7349,2.0001,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4874,4.9304,0;-.1648,5.4855,0;.5503,5.8987,0;1.1935,5.8977,0;-.1733,3.5461,0;-.4924,4.1045,0;1.9119,5.4799,0;2.2329,4.9239,0;1.1874,3.125,0;.5454,3.1287,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	DB03009_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03009_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03009_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03009_t0.sdf