CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112384_p0 (13573)

Formula C₁₂H₁₂F₃N₅

MW 283.26

InChIKey HFTLHGNSMFCPIJ-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 2.7826

PSA 69.09

MR 67.0974

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.09815

PM7_Total_Energy_ev -3962.69881

PM7_Electronic_Energy_ev -23539.64964

PM7_Dipole_Debye 5.90067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.956

PM7_LUMO_Energy_ev -1.594

PM7_COSMO_Area_square_ang 284.57

PM7_COSMO_Volue_cubic_ang 313.29

PM7_Electron_Affinity_ev 1.594

PM7_Ionization_Energy_ev 9.956

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -5.775

PM7_Electronigativity_ev 5.775

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 3.9883550585984215

OPENEYE_Name ~{N}'-(3,5-dimethyl-1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzamidine

SMILES c1cc(ccc1C(=Nn2c(nnc2C)C)N)C(F)(F)F

Canonical_SMILES N/C(=Nn1c(C)nnc1C)/c1ccc(cc1)C(F)(F)F

InChI 1/C12H12F3N5/c1-7-17-18-8(2)20(7)19-11(16)9-3-5-10(6-4-9)12(13,14)15/h3-6H,1-2H3,(H2,16,19)/f/h16H2

InChI_3D 1S/C12H12F3N5/c1-7-17-18-8(2)20(7)19-11(16)9-3-5-10(6-4-9)12(13,14)15/h3-6H,1-2H3,(H2,16,19)

AuxInfo 1/1/N:10,11,1,2,3,4,7,8,5,6,9,12,18,19,20,17,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(13,14,15)(17,18)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s8;s6;d7;d8s13;w9;s7s8s15;s9;s12;s12;s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s17;s17;/rC:-3.207,-3.0298,0;-4.6093,-2.0081,0;-3.7989,-3.8422,0;-5.2012,-2.8206,0;-3.6152,-2.1168,0;-4.799,-3.7417,0;;-1.308,.9518,0;-3.0264,-1.3086,0;.5868,-.8097,0;-2.2592,1.2604,0;-5.3879,-4.55,0;.3118,.9518,0;-.5007,1.5426,0;-2.032,-1.4144,0;-1.0015,0,0;-3.4319,-.3945,0;-4.5796,-5.1388,0;-6.1961,-3.9611,0;-5.9767,-5.3582,0;-2.7097,-3.082,0;-4.8114,-1.5508,0;-3.5948,-4.2987,0;-5.6983,-2.7662,0;.1819,-1.1031,0;.9917,-.5163,0;.8802,-1.2146,0;-2.1049,1.736,0;-2.4135,.7848,0;-2.7348,1.4147,0;-3.9291,-.3416,0;-3.1375,.0096,0;

Duplicates CHEMBL112384_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112384_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112384_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112384_p0.sdf

Formula	C₁₂H₁₂F₃N₅
MW	283.26
InChIKey	HFTLHGNSMFCPIJ-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	2.7826
PSA	69.09
MR	67.0974
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.09815
PM7_Total_Energy_ev	-3962.69881
PM7_Electronic_Energy_ev	-23539.64964
PM7_Dipole_Debye	5.90067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.956
PM7_LUMO_Energy_ev	-1.594
PM7_COSMO_Area_square_ang	284.57
PM7_COSMO_Volue_cubic_ang	313.29
PM7_Electron_Affinity_ev	1.594
PM7_Ionization_Energy_ev	9.956
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-5.775
PM7_Electronigativity_ev	5.775
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	3.9883550585984215
OPENEYE_Name	~{N}'-(3,5-dimethyl-1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzamidine
SMILES	c1cc(ccc1C(=Nn2c(nnc2C)C)N)C(F)(F)F
Canonical_SMILES	N/C(=Nn1c(C)nnc1C)/c1ccc(cc1)C(F)(F)F
InChI	1/C12H12F3N5/c1-7-17-18-8(2)20(7)19-11(16)9-3-5-10(6-4-9)12(13,14)15/h3-6H,1-2H3,(H2,16,19)/f/h16H2
InChI_3D	1S/C12H12F3N5/c1-7-17-18-8(2)20(7)19-11(16)9-3-5-10(6-4-9)12(13,14)15/h3-6H,1-2H3,(H2,16,19)
AuxInfo	1/1/N:10,11,1,2,3,4,7,8,5,6,9,12,18,19,20,17,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(13,14,15)(17,18)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s8;s6;d7;d8s13;w9;s7s8s15;s9;s12;s12;s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s17;s17;/rC:-3.207,-3.0298,0;-4.6093,-2.0081,0;-3.7989,-3.8422,0;-5.2012,-2.8206,0;-3.6152,-2.1168,0;-4.799,-3.7417,0;;-1.308,.9518,0;-3.0264,-1.3086,0;.5868,-.8097,0;-2.2592,1.2604,0;-5.3879,-4.55,0;.3118,.9518,0;-.5007,1.5426,0;-2.032,-1.4144,0;-1.0015,0,0;-3.4319,-.3945,0;-4.5796,-5.1388,0;-6.1961,-3.9611,0;-5.9767,-5.3582,0;-2.7097,-3.082,0;-4.8114,-1.5508,0;-3.5948,-4.2987,0;-5.6983,-2.7662,0;.1819,-1.1031,0;.9917,-.5163,0;.8802,-1.2146,0;-2.1049,1.736,0;-2.4135,.7848,0;-2.7348,1.4147,0;-3.9291,-.3416,0;-3.1375,.0096,0;
Duplicates	CHEMBL112384_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112384_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112384_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112384_p0.sdf