CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103706_p0_t0 (3816)

Formula C₁₄H₁₁ClF₃N₃S

MW 345.77

InChIKey FSXKIIYITCFGGK-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.1657

PSA 76.08

MR 84.1417

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.81816

PM7_Total_Energy_ev -4266.04835

PM7_Electronic_Energy_ev -27296.19253

PM7_Dipole_Debye 4.55087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 317.76

PM7_COSMO_Volue_cubic_ang 371.44

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -5.2015

PM7_Electronigativity_ev 5.2015

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 3.4225935800126503

OPENEYE_Name 1-(5-chloro-2-pyridyl)-3-[2-(2,4,6-trifluorophenyl)ethyl]isothiourea

SMILES c1cc(ncc1Cl)NC(=NCCc2c(cc(cc2F)F)F)S

Canonical_SMILES Fc1cc(F)c(c(c1)F)CC/N=C(/Nc1ccc(cn1)Cl)S

InChI 1/C14H11ClF3N3S/c15-8-1-2-13(20-7-8)21-14(22)19-4-3-10-11(17)5-9(16)6-12(10)18/h1-2,5-7H,3-4H2,(H2,19,20,21,22)/f/h21-22H

InChI_3D 1S/C14H11ClF3N3S/c15-8-1-2-13(20-7-8)21-14(22)19-4-3-10-11(17)5-9(16)6-12(10)18/h1-2,5-7H,3-4H2,(H2,19,20,21,22)

AuxInfo 1/1/N:1,2,13,14,3,4,5,10,7,6,8,9,11,12,22,18,19,20,16,15,17,21/E:(5,6)(11,12)(17,18)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNNNFFFSClHHHHHHHHHHH/rB:d1;;;;;d3s4;s3d6;d4s6;s1d5;s2;;s6;s13;s5d11;w12s14;s11s12;s7;s8;s9;s12;s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s17;s21;/rC:;-.8675,.4975,0;-1.7587,8.0002,0;-.0236,8.0103,0;.8675,1.5027,0;-.8823,6.5027,0;-.8971,8.5078,0;-1.7557,7.0001,0;-.0118,7.0053,0;.8675,.4975,0;-.8675,1.5027,0;-1.7379,3.0001,0;-.8793,5.5027,0;-.8764,4.5027,0;0,2.0104,0;-.8734,3.5027,0;-1.735,2.0001,0;-.9045,9.5078,0;-2.6195,6.4963,0;.8572,6.5104,0;-2.6054,3.4976,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;-2.1932,8.2476,0;.4071,8.2641,0;1.3012,1.7514,0;-.3793,5.5042,0;-1.3793,5.5012,0;-.3764,4.5042,0;-1.3763,4.5012,0;-2.1673,1.7489,0;-2.6069,3.9976,0;

Duplicates CHEMBL103706_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103706_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103706_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103706_p0_t0.sdf

Formula	C₁₄H₁₁ClF₃N₃S
MW	345.77
InChIKey	FSXKIIYITCFGGK-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.1657
PSA	76.08
MR	84.1417
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.81816
PM7_Total_Energy_ev	-4266.04835
PM7_Electronic_Energy_ev	-27296.19253
PM7_Dipole_Debye	4.55087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	317.76
PM7_COSMO_Volue_cubic_ang	371.44
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-5.2015
PM7_Electronigativity_ev	5.2015
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	3.4225935800126503
OPENEYE_Name	1-(5-chloro-2-pyridyl)-3-[2-(2,4,6-trifluorophenyl)ethyl]isothiourea
SMILES	c1cc(ncc1Cl)NC(=NCCc2c(cc(cc2F)F)F)S
Canonical_SMILES	Fc1cc(F)c(c(c1)F)CC/N=C(/Nc1ccc(cn1)Cl)S
InChI	1/C14H11ClF3N3S/c15-8-1-2-13(20-7-8)21-14(22)19-4-3-10-11(17)5-9(16)6-12(10)18/h1-2,5-7H,3-4H2,(H2,19,20,21,22)/f/h21-22H
InChI_3D	1S/C14H11ClF3N3S/c15-8-1-2-13(20-7-8)21-14(22)19-4-3-10-11(17)5-9(16)6-12(10)18/h1-2,5-7H,3-4H2,(H2,19,20,21,22)
AuxInfo	1/1/N:1,2,13,14,3,4,5,10,7,6,8,9,11,12,22,18,19,20,16,15,17,21/E:(5,6)(11,12)(17,18)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNNNFFFSClHHHHHHHHHHH/rB:d1;;;;;d3s4;s3d6;d4s6;s1d5;s2;;s6;s13;s5d11;w12s14;s11s12;s7;s8;s9;s12;s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s17;s21;/rC:;-.8675,.4975,0;-1.7587,8.0002,0;-.0236,8.0103,0;.8675,1.5027,0;-.8823,6.5027,0;-.8971,8.5078,0;-1.7557,7.0001,0;-.0118,7.0053,0;.8675,.4975,0;-.8675,1.5027,0;-1.7379,3.0001,0;-.8793,5.5027,0;-.8764,4.5027,0;0,2.0104,0;-.8734,3.5027,0;-1.735,2.0001,0;-.9045,9.5078,0;-2.6195,6.4963,0;.8572,6.5104,0;-2.6054,3.4976,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;-2.1932,8.2476,0;.4071,8.2641,0;1.3012,1.7514,0;-.3793,5.5042,0;-1.3793,5.5012,0;-.3764,4.5042,0;-1.3763,4.5012,0;-2.1673,1.7489,0;-2.6069,3.9976,0;
Duplicates	CHEMBL103706_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103706_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103706_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103706_p0_t0.sdf