CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02991_p0 (3277)

Formula C₁₀H₁₁F₃N₂S

MW 248.27

InChIKey LCMOXIFARISMOH-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.105

PSA 63.68

MR 60.5654

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.77963

PM7_Total_Energy_ev -3323.58957

PM7_Electronic_Energy_ev -17278.35081

PM7_Dipole_Debye 4.63223

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 259.59

PM7_COSMO_Volue_cubic_ang 272.42

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 2.9143609925293488

OPENEYE_Name 2-ethyl-3-[4-(trifluoromethyl)phenyl]isothiourea

SMILES c1cc(ccc1C(F)(F)F)N=C(N)SCC

Canonical_SMILES CCS/C(=N/c1ccc(cc1)C(F)(F)F)/N

InChI 1/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)/f/h14H2

InChI_3D 1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,10,13,14,15,12,11,16/E:(3,4)(5,6)(11,12,13)/F:m/E:m/rA:27nCCCCCCCCCCNNFFFSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s5;s6w7;s7;s10;s10;s10;s7s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;.866,6.2604,0;0,5.7604,0;0,-1,0;0,3.7604,0;-1.7321,3.7604,0;1,-1,0;-1,-1,0;0,-2,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,6.6934,0;1.116,5.8274,0;1.299,6.5104,0;.25,5.3274,0;-.25,6.1934,0;-1.7321,3.2604,0;-2.1651,4.0104,0;

Duplicates DB02991_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02991_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02991_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02991_p0.sdf

Formula	C₁₀H₁₁F₃N₂S
MW	248.27
InChIKey	LCMOXIFARISMOH-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.105
PSA	63.68
MR	60.5654
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.77963
PM7_Total_Energy_ev	-3323.58957
PM7_Electronic_Energy_ev	-17278.35081
PM7_Dipole_Debye	4.63223
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	259.59
PM7_COSMO_Volue_cubic_ang	272.42
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	2.9143609925293488
OPENEYE_Name	2-ethyl-3-[4-(trifluoromethyl)phenyl]isothiourea
SMILES	c1cc(ccc1C(F)(F)F)N=C(N)SCC
Canonical_SMILES	CCS/C(=N/c1ccc(cc1)C(F)(F)F)/N
InChI	1/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)/f/h14H2
InChI_3D	1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,10,13,14,15,12,11,16/E:(3,4)(5,6)(11,12,13)/F:m/E:m/rA:27nCCCCCCCCCCNNFFFSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s5;s6w7;s7;s10;s10;s10;s7s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;.866,6.2604,0;0,5.7604,0;0,-1,0;0,3.7604,0;-1.7321,3.7604,0;1,-1,0;-1,-1,0;0,-2,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,6.6934,0;1.116,5.8274,0;1.299,6.5104,0;.25,5.3274,0;-.25,6.1934,0;-1.7321,3.2604,0;-2.1651,4.0104,0;
Duplicates	DB02991_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02991_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02991_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02991_p0.sdf