CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188691 (2530682)

Formula C₁₇H₁₃F₃N₆

MW 358.33

InChIKey JJSUYWRDMPXGDV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.5919

PSA 72.28

MR 88.6217

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.94146

PM7_Total_Energy_ev -4776.07896

PM7_Electronic_Energy_ev -32441.55938

PM7_Dipole_Debye 3.05541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 343.46

PM7_COSMO_Volue_cubic_ang 387.4

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 3.2776391527599484

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

SMILES c1cc(ccc1Cn2c(c(nn2)c3c4cc[nH]c4ncn3)C)C(F)(F)F

Canonical_SMILES Cc1n(nnc1c1ncnc2c1cc[nH]2)Cc1ccc(cc1)C(F)(F)F

InChI 1/C17H13F3N6/c1-10-14(15-13-6-7-21-16(13)23-9-22-15)24-25-26(10)8-11-2-4-12(5-3-11)17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C17H13F3N6/c1-10-14(15-13-6-7-21-16(13)23-9-22-15)24-25-26(10)8-11-2-4-12(5-3-11)17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23)

AuxInfo 1/1/N:15,1,2,3,4,5,6,16,7,13,9,10,8,12,11,14,17,24,25,26,22,18,19,20,21,23/E:(2,3)(4,5)(18,19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNNFFFHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s11;d12;s8;s13;s9;s10;d7s11;s7d14;s12;d20;s6s14;s13s16s21;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s22;/rC:-4.5035,4.243,0;-3.1027,5.2668,0;-5.0966,5.0546,0;-3.6959,6.0784,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5095,4.3533,0;-4.6958,5.9764,0;-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;-5.2859,6.7837,0;-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;-6.0933,6.1936,0;-4.4786,7.3738,0;-5.876,7.5911,0;-4.7049,3.7854,0;-2.6056,5.3198,0;-5.5936,4.9994,0;-3.4925,6.5351,0;.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 CHEMBL5188691

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188691.sdf

Formula	C₁₇H₁₃F₃N₆
MW	358.33
InChIKey	JJSUYWRDMPXGDV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.5919
PSA	72.28
MR	88.6217
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.94146
PM7_Total_Energy_ev	-4776.07896
PM7_Electronic_Energy_ev	-32441.55938
PM7_Dipole_Debye	3.05541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	343.46
PM7_COSMO_Volue_cubic_ang	387.4
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	3.2776391527599484
OPENEYE_Name	4-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1cc(ccc1Cn2c(c(nn2)c3c4cc[nH]c4ncn3)C)C(F)(F)F
Canonical_SMILES	Cc1n(nnc1c1ncnc2c1cc[nH]2)Cc1ccc(cc1)C(F)(F)F
InChI	1/C17H13F3N6/c1-10-14(15-13-6-7-21-16(13)23-9-22-15)24-25-26(10)8-11-2-4-12(5-3-11)17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C17H13F3N6/c1-10-14(15-13-6-7-21-16(13)23-9-22-15)24-25-26(10)8-11-2-4-12(5-3-11)17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23)
AuxInfo	1/1/N:15,1,2,3,4,5,6,16,7,13,9,10,8,12,11,14,17,24,25,26,22,18,19,20,21,23/E:(2,3)(4,5)(18,19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNNFFFHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s11;d12;s8;s13;s9;s10;d7s11;s7d14;s12;d20;s6s14;s13s16s21;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s22;/rC:-4.5035,4.243,0;-3.1027,5.2668,0;-5.0966,5.0546,0;-3.6959,6.0784,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5095,4.3533,0;-4.6958,5.9764,0;-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;-5.2859,6.7837,0;-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;-6.0933,6.1936,0;-4.4786,7.3738,0;-5.876,7.5911,0;-4.7049,3.7854,0;-2.6056,5.3198,0;-5.5936,4.9994,0;-3.4925,6.5351,0;.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	CHEMBL5188691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188691.sdf