CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192618 (2535025)

Formula C₁₇H₁₆FN₅O

MW 325.35

InChIKey NRFFGLXEJJPVPQ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

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 1.8

logP 2.92368

PSA 81.91

MR 90.1467

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.94692

PM7_Total_Energy_ev -3994.89708

PM7_Electronic_Energy_ev -29183.10056

PM7_Dipole_Debye 6.61143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 331.61

PM7_COSMO_Volue_cubic_ang 382.21

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.387786123076923

OPENEYE_Name 5-[[(2~{S},4~{R})-1-acetyl-6-fluoro-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]amino]pyrazine-2-carbonitrile

SMILES C(#N)c1cnc(cn1)NC2c3cc(ccc3N(C(C2)C)C(=O)C)F

Canonical_SMILES N#Cc1cnc(cn1)N[C@@H]1C[C@H](C)N(c2c1cc(F)cc2)C(=O)C

InChI 1/C17H16FN5O/c1-10-5-15(22-17-9-20-13(7-19)8-21-17)14-6-12(18)3-4-16(14)23(10)11(2)24/h3-4,6,8-10,15H,5H2,1-2H3,(H,21,22)/f/h22H

InChI_3D 1S/C17H16FN5O/c1-10-5-15(22-17-9-20-13(7-19)8-21-17)14-6-12(18)3-4-16(14)23(10)11(2)24/h3-4,6,8-10,15H,5H2,1-2H3,(H,21,22)/t10-,15+/m0/s1

AuxInfo 1/1/N:17,16,3,2,13,4,1,5,6,15,12,10,7,8,14,9,11,24,18,19,20,22,21,23/F:m/rA:40cCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHH/rB:;d2;;;;s1d5;s4;s2d8;s3d4;s6;;;s8s13;s13;s12;s15;t1;d6s7;s5d11;s9s12s15;s11s14;d12;s10;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s22;/rC:2.3405,-5.6122,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;2.0405,-3.9012,0;4.0166,-3.5622,0;2.6842,-4.6732,0;1.7371,0,0;1.7414,1.0089,0;;3.373,-2.7903,0;2.6154,2.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4829,3.01,0;5.2067,.6889,0;1.9968,-6.5513,0;3.669,-4.4999,0;2.3818,-2.9559,0;2.6125,1.5125,0;3.7207,-1.8526,0;1.7508,3.015,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;1.5481,-3.9879,0;4.5094,-3.4776,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6585,1.4703,0;3.2342,3.4437,0;3.7316,2.5762,0;3.9166,3.2587,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;4.2136,-1.7688,0;

Duplicates CHEMBL5192618

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192618.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192618.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192618.sdf

Formula	C₁₇H₁₆FN₅O
MW	325.35
InChIKey	NRFFGLXEJJPVPQ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
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	1.8
logP	2.92368
PSA	81.91
MR	90.1467
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.94692
PM7_Total_Energy_ev	-3994.89708
PM7_Electronic_Energy_ev	-29183.10056
PM7_Dipole_Debye	6.61143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	331.61
PM7_COSMO_Volue_cubic_ang	382.21
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.387786123076923
OPENEYE_Name	5-[[(2~{S},4~{R})-1-acetyl-6-fluoro-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]amino]pyrazine-2-carbonitrile
SMILES	C(#N)c1cnc(cn1)NC2c3cc(ccc3N(C(C2)C)C(=O)C)F
Canonical_SMILES	N#Cc1cnc(cn1)N[C@@H]1C[C@H](C)N(c2c1cc(F)cc2)C(=O)C
InChI	1/C17H16FN5O/c1-10-5-15(22-17-9-20-13(7-19)8-21-17)14-6-12(18)3-4-16(14)23(10)11(2)24/h3-4,6,8-10,15H,5H2,1-2H3,(H,21,22)/f/h22H
InChI_3D	1S/C17H16FN5O/c1-10-5-15(22-17-9-20-13(7-19)8-21-17)14-6-12(18)3-4-16(14)23(10)11(2)24/h3-4,6,8-10,15H,5H2,1-2H3,(H,21,22)/t10-,15+/m0/s1
AuxInfo	1/1/N:17,16,3,2,13,4,1,5,6,15,12,10,7,8,14,9,11,24,18,19,20,22,21,23/F:m/rA:40cCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHH/rB:;d2;;;;s1d5;s4;s2d8;s3d4;s6;;;s8s13;s13;s12;s15;t1;d6s7;s5d11;s9s12s15;s11s14;d12;s10;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s22;/rC:2.3405,-5.6122,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;2.0405,-3.9012,0;4.0166,-3.5622,0;2.6842,-4.6732,0;1.7371,0,0;1.7414,1.0089,0;;3.373,-2.7903,0;2.6154,2.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4829,3.01,0;5.2067,.6889,0;1.9968,-6.5513,0;3.669,-4.4999,0;2.3818,-2.9559,0;2.6125,1.5125,0;3.7207,-1.8526,0;1.7508,3.015,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;1.5481,-3.9879,0;4.5094,-3.4776,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6585,1.4703,0;3.2342,3.4437,0;3.7316,2.5762,0;3.9166,3.2587,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;4.2136,-1.7688,0;
Duplicates	CHEMBL5192618
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192618.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192618.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192618.sdf