CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188623 (102928)

Formula C₁₉H₁₅F₃N₄O₂

MW 388.35

InChIKey XREUCZRFKWBEGJ-TWSYTRIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.6093

PSA 81.34

MR 96.6909

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.56459

PM7_Total_Energy_ev -5268.42832

PM7_Electronic_Energy_ev -37235.38099

PM7_Dipole_Debye 3.45677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 378.57

PM7_COSMO_Volue_cubic_ang 422.6

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 3.068284766522072

OPENEYE_Name 3-[6-[~{N}-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

SMILES c1cc(cc(c1)C(=O)N)c2cc(ncn2)N(c3ccc(cc3)OC(F)(F)F)C

Canonical_SMILES CN(c1ncnc(c1)c1cccc(c1)C(=O)N)c1ccc(cc1)OC(F)(F)F

InChI 1/C19H15F3N4O2/c1-26(14-5-7-15(8-6-14)28-19(20,21)22)17-10-16(24-11-25-17)12-3-2-4-13(9-12)18(23)27/h2-11H,1H3,(H2,23,27)/f/h23H2

InChI_3D 1S/C19H15F3N4O2/c1-26(14-5-7-15(8-6-14)28-19(20,21)22)17-10-16(24-11-25-17)12-3-2-4-13(9-12)18(23)27/h2-11H,1H3,(H2,23,27)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,19,26,27,28,22,20,21,23,24,25/E:(5,6)(7,8)(20,21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;s2d8;d3s8;s4d5;s6d7;d9s11;s9;s12;;;d10s15;s10d16;s17;s13s16s18;d17;s14s19;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s22;s22;/rC:-2.6025,1.4951,0;-1.7328,1.0013,0;-2.6068,2.5003,0;1.7305,-2.9976,0;2.598,-1.4951,0;2.6011,-3.5002,0;3.4686,-1.9977,0;-.8718,2.5078,0;;1.7348,1.0051,0;-.8675,1.5026,0;-1.7415,3.0117,0;1.7334,-1.9976,0;3.4745,-3.0028,0;0,1.0051,0;.8674,-.4976,0;-1.7459,4.0117,0;.0014,-1.9976,0;4.99,-4.8778,0;.8674,1.5126,0;1.7348,0,0;-2.6141,4.5079,0;.8674,-1.4976,0;-.882,4.5155,0;4.99,-3.8778,0;3.99,-4.8778,0;5.99,-4.8778,0;4.99,-5.8778,0;-3.034,1.2426,0;-1.7306,.5013,0;-3.0416,2.7471,0;1.2971,-3.247,0;2.5973,-.9951,0;2.5996,-4.0002,0;3.9008,-1.7464,0;-.4392,2.7584,0;-.4327,-.2506,0;2.1685,1.2538,0;-.2486,-1.5646,0;.2514,-2.4306,0;-.4316,-2.2476,0;-3.046,4.2561,0;-2.6162,5.0079,0;

Duplicates ChEBI188623

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188623.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188623.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188623.sdf

Formula	C₁₉H₁₅F₃N₄O₂
MW	388.35
InChIKey	XREUCZRFKWBEGJ-TWSYTRIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.6093
PSA	81.34
MR	96.6909
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.56459
PM7_Total_Energy_ev	-5268.42832
PM7_Electronic_Energy_ev	-37235.38099
PM7_Dipole_Debye	3.45677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	378.57
PM7_COSMO_Volue_cubic_ang	422.6
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	3.068284766522072
OPENEYE_Name	3-[6-[~{N}-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
SMILES	c1cc(cc(c1)C(=O)N)c2cc(ncn2)N(c3ccc(cc3)OC(F)(F)F)C
Canonical_SMILES	CN(c1ncnc(c1)c1cccc(c1)C(=O)N)c1ccc(cc1)OC(F)(F)F
InChI	1/C19H15F3N4O2/c1-26(14-5-7-15(8-6-14)28-19(20,21)22)17-10-16(24-11-25-17)12-3-2-4-13(9-12)18(23)27/h2-11H,1H3,(H2,23,27)/f/h23H2
InChI_3D	1S/C19H15F3N4O2/c1-26(14-5-7-15(8-6-14)28-19(20,21)22)17-10-16(24-11-25-17)12-3-2-4-13(9-12)18(23)27/h2-11H,1H3,(H2,23,27)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,19,26,27,28,22,20,21,23,24,25/E:(5,6)(7,8)(20,21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;s2d8;d3s8;s4d5;s6d7;d9s11;s9;s12;;;d10s15;s10d16;s17;s13s16s18;d17;s14s19;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s22;s22;/rC:-2.6025,1.4951,0;-1.7328,1.0013,0;-2.6068,2.5003,0;1.7305,-2.9976,0;2.598,-1.4951,0;2.6011,-3.5002,0;3.4686,-1.9977,0;-.8718,2.5078,0;;1.7348,1.0051,0;-.8675,1.5026,0;-1.7415,3.0117,0;1.7334,-1.9976,0;3.4745,-3.0028,0;0,1.0051,0;.8674,-.4976,0;-1.7459,4.0117,0;.0014,-1.9976,0;4.99,-4.8778,0;.8674,1.5126,0;1.7348,0,0;-2.6141,4.5079,0;.8674,-1.4976,0;-.882,4.5155,0;4.99,-3.8778,0;3.99,-4.8778,0;5.99,-4.8778,0;4.99,-5.8778,0;-3.034,1.2426,0;-1.7306,.5013,0;-3.0416,2.7471,0;1.2971,-3.247,0;2.5973,-.9951,0;2.5996,-4.0002,0;3.9008,-1.7464,0;-.4392,2.7584,0;-.4327,-.2506,0;2.1685,1.2538,0;-.2486,-1.5646,0;.2514,-2.4306,0;-.4316,-2.2476,0;-3.046,4.2561,0;-2.6162,5.0079,0;
Duplicates	ChEBI188623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188623.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188623.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188623.sdf