CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102622 (2765)

Formula C₁₄H₁₀F₃N₅O

MW 321.27

InChIKey UJPGEXNKVDSXSC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

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 1.43

logP 2.6735

PSA 72.18

MR 75.6877

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.99148

PM7_Total_Energy_ev -4476.82207

PM7_Electronic_Energy_ev -28545.01821

PM7_Dipole_Debye 3.02002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 306.07

PM7_COSMO_Volue_cubic_ang 334.85

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -5.2315

PM7_Electronigativity_ev 5.2315

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 3.4206464504436944

OPENEYE_Name 2,2,2-trifluoro-~{N}-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide

SMILES c1cnc(nc1c2c(nc3n2cccc3)C)NC(=O)C(F)(F)F

Canonical_SMILES O=C(C(F)(F)F)Nc1nccc(n1)c1c(C)nc2n1cccc2

InChI 1/C14H10F3N5O/c1-8-11(22-7-3-2-4-10(22)19-8)9-5-6-18-13(20-9)21-12(23)14(15,16)17/h2-7H,1H3,(H,18,20,21,23)/f/h21H

InChI_3D 1S/C14H10F3N5O/c1-8-11(22-7-3-2-4-10(22)19-8)9-5-6-18-13(20-9)21-12(23)14(15,16)17/h2-7H,1H3,(H,18,20,21,23)

AuxInfo 1/1/N:13,9,10,8,1,2,11,5,3,6,4,12,7,14,21,22,23,15,17,16,19,18,20/E:(15,16,17)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHH/rB:d1;s1;s3;d4;;;s6;d8;s9;d10;;s5;s12;s2d7;d3s7;s5d6;s4s6s11;s7s12;d12;s14;s14;s14;s1;s2;s8;s9;s10;s11;s13;s13;s13;s19;/rC:2.3317,3.0092,0;2.6423,3.9651,0;3.0029,2.2678,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,-.0013,0;4.2922,3.4289,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;5.5827,4.5841,0;4.2858,.5023,0;6.5615,4.7892,0;3.6241,4.1796,0;3.9816,2.473,0;2.6938,-.3126,0;1.736,1.0058,0;5.2709,3.634,0;4.9158,5.3292,0;6.3564,5.7679,0;6.7665,3.8104,0;7.5402,4.9942,0;1.8428,2.9045,0;2.3067,4.3357,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;5.6044,3.2614,0;

Duplicates CHEMBL102622

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102622.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102622.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102622.sdf

Formula	C₁₄H₁₀F₃N₅O
MW	321.27
InChIKey	UJPGEXNKVDSXSC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
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	1.43
logP	2.6735
PSA	72.18
MR	75.6877
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.99148
PM7_Total_Energy_ev	-4476.82207
PM7_Electronic_Energy_ev	-28545.01821
PM7_Dipole_Debye	3.02002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	306.07
PM7_COSMO_Volue_cubic_ang	334.85
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-5.2315
PM7_Electronigativity_ev	5.2315
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	3.4206464504436944
OPENEYE_Name	2,2,2-trifluoro-~{N}-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide
SMILES	c1cnc(nc1c2c(nc3n2cccc3)C)NC(=O)C(F)(F)F
Canonical_SMILES	O=C(C(F)(F)F)Nc1nccc(n1)c1c(C)nc2n1cccc2
InChI	1/C14H10F3N5O/c1-8-11(22-7-3-2-4-10(22)19-8)9-5-6-18-13(20-9)21-12(23)14(15,16)17/h2-7H,1H3,(H,18,20,21,23)/f/h21H
InChI_3D	1S/C14H10F3N5O/c1-8-11(22-7-3-2-4-10(22)19-8)9-5-6-18-13(20-9)21-12(23)14(15,16)17/h2-7H,1H3,(H,18,20,21,23)
AuxInfo	1/1/N:13,9,10,8,1,2,11,5,3,6,4,12,7,14,21,22,23,15,17,16,19,18,20/E:(15,16,17)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHH/rB:d1;s1;s3;d4;;;s6;d8;s9;d10;;s5;s12;s2d7;d3s7;s5d6;s4s6s11;s7s12;d12;s14;s14;s14;s1;s2;s8;s9;s10;s11;s13;s13;s13;s19;/rC:2.3317,3.0092,0;2.6423,3.9651,0;3.0029,2.2678,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,-.0013,0;4.2922,3.4289,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;5.5827,4.5841,0;4.2858,.5023,0;6.5615,4.7892,0;3.6241,4.1796,0;3.9816,2.473,0;2.6938,-.3126,0;1.736,1.0058,0;5.2709,3.634,0;4.9158,5.3292,0;6.3564,5.7679,0;6.7665,3.8104,0;7.5402,4.9942,0;1.8428,2.9045,0;2.3067,4.3357,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;5.6044,3.2614,0;
Duplicates	CHEMBL102622
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102622.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102622.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102622.sdf