CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31177 (9173)

Formula C₁₆H₁₄FN₃O

MW 283.31

InChIKey VDOSWXIDETXFET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.327

PSA 60.91

MR 81.7274

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.54551

PM7_Total_Energy_ev -3473.4115

PM7_Electronic_Energy_ev -24076.15763

PM7_Dipole_Debye 2.23427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 287.92

PM7_COSMO_Volue_cubic_ang 325.74

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 2.5984620700843606

OPENEYE_Name 6-amino-2-(fluoromethyl)-3-(o-tolyl)quinazolin-4-one

SMILES c1ccc(c(c1)C)n2c(=O)c3cc(ccc3nc2CF)N

Canonical_SMILES FCc1nc2ccc(cc2c(=O)n1c1ccccc1C)N

InChI 1/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3

InChI_3D 1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3

AuxInfo 1/0/N:15,1,2,3,5,6,4,7,16,9,12,8,10,11,14,13,21,19,17,18,20/rA:35nCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d8;d5s9;s6d7;s8;;s9;s14;s10d14;s11s13s14;s12;d13;s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s19;s19;/rC:6.7313,-1.8781,0;6.7342,-.8781,0;5.8666,-2.3806,0;.8679,1.5135,0;5.8637,-.3755,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;4.9961,-1.8779,0;1.7358,1.0056,0;4.9903,-.8728,0;;2.6038,-.4989,0;3.4735,1.0079,0;4.1316,-2.3804,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;5.2052,2.0084,0;7.1643,-2.1282,0;7.1676,-.6288,0;5.8673,-2.8806,0;.8679,2.0135,0;5.8653,.1245,0;-.4337,1.2543,0;.8677,-.9977,0;3.8803,-1.9481,0;4.3828,-2.8127,0;3.6993,-2.6317,0;4.5895,1.0752,0;4.0892,1.9411,0;-.8646,-1.0013,0;-1.2987,-.2519,0;

Duplicates ChEBI31177

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31177.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31177.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31177.sdf

Formula	C₁₆H₁₄FN₃O
MW	283.31
InChIKey	VDOSWXIDETXFET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.327
PSA	60.91
MR	81.7274
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.54551
PM7_Total_Energy_ev	-3473.4115
PM7_Electronic_Energy_ev	-24076.15763
PM7_Dipole_Debye	2.23427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	287.92
PM7_COSMO_Volue_cubic_ang	325.74
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	2.5984620700843606
OPENEYE_Name	6-amino-2-(fluoromethyl)-3-(o-tolyl)quinazolin-4-one
SMILES	c1ccc(c(c1)C)n2c(=O)c3cc(ccc3nc2CF)N
Canonical_SMILES	FCc1nc2ccc(cc2c(=O)n1c1ccccc1C)N
InChI	1/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3
InChI_3D	1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3
AuxInfo	1/0/N:15,1,2,3,5,6,4,7,16,9,12,8,10,11,14,13,21,19,17,18,20/rA:35nCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d8;d5s9;s6d7;s8;;s9;s14;s10d14;s11s13s14;s12;d13;s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s19;s19;/rC:6.7313,-1.8781,0;6.7342,-.8781,0;5.8666,-2.3806,0;.8679,1.5135,0;5.8637,-.3755,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;4.9961,-1.8779,0;1.7358,1.0056,0;4.9903,-.8728,0;;2.6038,-.4989,0;3.4735,1.0079,0;4.1316,-2.3804,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;5.2052,2.0084,0;7.1643,-2.1282,0;7.1676,-.6288,0;5.8673,-2.8806,0;.8679,2.0135,0;5.8653,.1245,0;-.4337,1.2543,0;.8677,-.9977,0;3.8803,-1.9481,0;4.3828,-2.8127,0;3.6993,-2.6317,0;4.5895,1.0752,0;4.0892,1.9411,0;-.8646,-1.0013,0;-1.2987,-.2519,0;
Duplicates	ChEBI31177
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31177.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31177.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31177.sdf