CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07262_s0_p0 (6670)

Formula C₁₀H₁₁F₃N₄S

MW 276.28

InChIKey DWJNPCRXBNWCJC-HAXQNFKDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.6471

PSA 111.05

MR 66.3055

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.5441

PM7_Total_Energy_ev -3694.74054

PM7_Electronic_Energy_ev -19939.13217

PM7_Dipole_Debye 6.40251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 282.08

PM7_COSMO_Volue_cubic_ang 297.08

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 3.089633836568416

OPENEYE_Name 1-carbamimidoyl-2-[[3-(trifluoromethyl)phenyl]methyl]isothiourea

SMILES c1cc(cc(c1)C(F)(F)F)CSC(=N)NC(=N)N

Canonical_SMILES NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F

InChI 1/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)/f/h14,16-17H,15H2

InChI_3D 1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,10,15,16,17,11,13,12,14,18/E:(11,12,13)(14,15)/F:m/E:(11,12,13)/rA:29nCCCCCCCCCCNNNNFFFSHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s6;w7;w8;s7;s7s8;s10;s10;s10;s8s9;s1;s2;s3;s4;s9;s9;s11;s12;s13;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4605,-3.0063,0;2.5966,-1.505,0;1.7328,-.0038,0;0,3.0104,0;2.5937,-3.505,0;1.7299,-2.0038,0;4.3258,-3.5075,0;3.4619,-2.0063,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;2.1611,-3.2544,0;1.2972,-1.7531,0;4.3251,-4.0075,0;4.7592,-3.2581,0;3.8953,-1.7569,0;

Duplicates DB07262_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07262_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07262_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07262_s0_p0.sdf

Formula	C₁₀H₁₁F₃N₄S
MW	276.28
InChIKey	DWJNPCRXBNWCJC-HAXQNFKDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.6471
PSA	111.05
MR	66.3055
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.5441
PM7_Total_Energy_ev	-3694.74054
PM7_Electronic_Energy_ev	-19939.13217
PM7_Dipole_Debye	6.40251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	282.08
PM7_COSMO_Volue_cubic_ang	297.08
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	3.089633836568416
OPENEYE_Name	1-carbamimidoyl-2-[[3-(trifluoromethyl)phenyl]methyl]isothiourea
SMILES	c1cc(cc(c1)C(F)(F)F)CSC(=N)NC(=N)N
Canonical_SMILES	NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F
InChI	1/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)/f/h14,16-17H,15H2
InChI_3D	1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,10,15,16,17,11,13,12,14,18/E:(11,12,13)(14,15)/F:m/E:(11,12,13)/rA:29nCCCCCCCCCCNNNNFFFSHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s6;w7;w8;s7;s7s8;s10;s10;s10;s8s9;s1;s2;s3;s4;s9;s9;s11;s12;s13;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4605,-3.0063,0;2.5966,-1.505,0;1.7328,-.0038,0;0,3.0104,0;2.5937,-3.505,0;1.7299,-2.0038,0;4.3258,-3.5075,0;3.4619,-2.0063,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;2.1611,-3.2544,0;1.2972,-1.7531,0;4.3251,-4.0075,0;4.7592,-3.2581,0;3.8953,-1.7569,0;
Duplicates	DB07262_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07262_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07262_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07262_s0_p0.sdf