CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193079 (2535539)

Formula C₁₇H₁₃F₃N₆O

MW 374.33

InChIKey YWOZDTNROJJGQK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.4717

PSA 81.51

MR 90.3027

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.22737

PM7_Total_Energy_ev -5071.2041

PM7_Electronic_Energy_ev -35914.96475

PM7_Dipole_Debye 2.32308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 345.34

PM7_COSMO_Volue_cubic_ang 399.58

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.9180157556470734

OPENEYE_Name 4-[5-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

SMILES c1ccc(c(c1)Cn2c(c(nn2)c3c4cc[nH]c4ncn3)C)OC(F)(F)F

Canonical_SMILES Cc1n(nnc1c1ncnc2c1cc[nH]2)Cc1ccccc1OC(F)(F)F

InChI 1/C17H13F3N6O/c1-10-14(15-12-6-7-21-16(12)23-9-22-15)24-25-26(10)8-11-4-2-3-5-13(11)27-17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C17H13F3N6O/c1-10-14(15-12-6-7-21-16(12)23-9-22-15)24-25-26(10)8-11-4-2-3-5-13(11)27-17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23)

AuxInfo 1/1/N:15,1,2,3,4,5,6,16,7,13,9,8,10,12,11,14,17,25,26,27,22,18,19,20,21,23,24/E:(18,19,20)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5;d3;d4s9;d8;s11;d12;s8;s13;s9;;d7s11;s7d14;s12;d20;s6s14;s13s16s21;s10s17;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s22;/rC:-5.0988,5.0498,0;-4.7,5.9668,0;-4.5086,4.2424,0;-3.7009,6.0777,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5095,4.3533,0;-3.1006,5.2715,0;-1.8258,.1969,0;-1.8258,1.1969,0;-2.634,1.7857,0;-.9578,-1.3181,0;-4.2974,1.2421,0;-2.9195,3.5459,0;-.9599,6.3804,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-1.0163,1.7866,0;-1.3248,2.7395,0;0,-1.6294,0;-2.3294,2.7386,0;-1.3613,5.4645,0;-1.8757,6.7818,0;-.044,5.9789,0;-.5584,7.2963,0;-5.5957,4.9946,0;-4.9968,6.3692,0;-4.71,3.7848,0;-3.5015,6.5362,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.1421,.7668,0;-4.4527,1.7173,0;-4.7727,1.0867,0;-2.5158,3.841,0;-3.3231,3.2509,0;.1545,-2.1049,0;

Duplicates CHEMBL5193079

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193079.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193079.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193079.sdf

Formula	C₁₇H₁₃F₃N₆O
MW	374.33
InChIKey	YWOZDTNROJJGQK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.4717
PSA	81.51
MR	90.3027
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.22737
PM7_Total_Energy_ev	-5071.2041
PM7_Electronic_Energy_ev	-35914.96475
PM7_Dipole_Debye	2.32308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	345.34
PM7_COSMO_Volue_cubic_ang	399.58
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.9180157556470734
OPENEYE_Name	4-[5-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1ccc(c(c1)Cn2c(c(nn2)c3c4cc[nH]c4ncn3)C)OC(F)(F)F
Canonical_SMILES	Cc1n(nnc1c1ncnc2c1cc[nH]2)Cc1ccccc1OC(F)(F)F
InChI	1/C17H13F3N6O/c1-10-14(15-12-6-7-21-16(12)23-9-22-15)24-25-26(10)8-11-4-2-3-5-13(11)27-17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C17H13F3N6O/c1-10-14(15-12-6-7-21-16(12)23-9-22-15)24-25-26(10)8-11-4-2-3-5-13(11)27-17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23)
AuxInfo	1/1/N:15,1,2,3,4,5,6,16,7,13,9,8,10,12,11,14,17,25,26,27,22,18,19,20,21,23,24/E:(18,19,20)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5;d3;d4s9;d8;s11;d12;s8;s13;s9;;d7s11;s7d14;s12;d20;s6s14;s13s16s21;s10s17;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s22;/rC:-5.0988,5.0498,0;-4.7,5.9668,0;-4.5086,4.2424,0;-3.7009,6.0777,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5095,4.3533,0;-3.1006,5.2715,0;-1.8258,.1969,0;-1.8258,1.1969,0;-2.634,1.7857,0;-.9578,-1.3181,0;-4.2974,1.2421,0;-2.9195,3.5459,0;-.9599,6.3804,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-1.0163,1.7866,0;-1.3248,2.7395,0;0,-1.6294,0;-2.3294,2.7386,0;-1.3613,5.4645,0;-1.8757,6.7818,0;-.044,5.9789,0;-.5584,7.2963,0;-5.5957,4.9946,0;-4.9968,6.3692,0;-4.71,3.7848,0;-3.5015,6.5362,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.1421,.7668,0;-4.4527,1.7173,0;-4.7727,1.0867,0;-2.5158,3.841,0;-3.3231,3.2509,0;.1545,-2.1049,0;
Duplicates	CHEMBL5193079
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193079.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193079.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193079.sdf