CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199281 (2542240)

Formula C₁₈H₁₉FN₂O₂

MW 314.36

InChIKey GNINZJFZLSKVPR-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.4463

PSA 55.99

MR 82.726

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.26706

PM7_Total_Energy_ev -3894.19379

PM7_Electronic_Energy_ev -29243.92317

PM7_Dipole_Debye 3.51981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.864

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 317.95

PM7_COSMO_Volue_cubic_ang 377.95

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 9.864

PM7_Energy_Gap_ev 9.435

PM7_Global_Hardness_ev 4.7175

PM7_Global_Softness_ev 0.21197668256491786

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -1.179375

PM7_Electrophilicity_ev 2.807256200317965

OPENEYE_Name (1~{R},4~{R})-1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-7,7-dimethyl-norbornan-2-one

SMILES c1cc(cc(c1)F)Cc2nc(on2)C34C(=O)CC(C3(C)C)CC4

Canonical_SMILES Fc1cccc(c1)Cc1noc(n1)[C@]12CC[C@@H](C2(C)C)CC1=O

InChI 1/C18H19FN2O2/c1-17(2)12-6-7-18(17,14(22)10-12)16-20-15(21-23-16)9-11-4-3-5-13(19)8-11/h3-5,8,12H,6-7,9-10H2,1-2H3

InChI_3D 1S/C18H19FN2O2/c1-17(2)12-6-7-18(17,14(22)10-12)16-20-15(21-23-16)9-11-4-3-5-13(19)8-11/h3-5,8,12H,6-7,9-10H2,1-2H3/t12-,18+/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,11,12,4,18,10,5,13,6,9,8,7,15,14,23,19,20,21,22/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;;s11;s10s11;s7s9s12;s13s14;s15;s15;s5s8;d7s8;d8;d9;s7s20;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;/rC:2.7588,-2.3248,0;2.1684,-1.5176,0;2.3502,-3.2431,0;.765,-2.5378,0;1.1736,-1.6195,0;1.3512,-3.3544,0;-1.308,.9518,0;;-3.1905,2.4863,0;-4.1588,2.8005,0;-4.7011,1.1291,0;-3.7328,.8149,0;-4.9046,2.1343,0;-2.9726,1.4919,0;-3.8224,2.2211,0;-2.3792,3.2108,0;-4.4069,3.8706,0;.5868,-.8097,0;-1.0015,0,0;.3118,.9518,0;-2.4496,3.1579,0;-.5007,1.5426,0;.9447,-4.268,0;3.256,-2.2716,0;2.3717,-1.0607,0;2.6453,-3.6467,0;.2676,-2.5888,0;-3.9236,3.2417,0;-4.552,3.1093,0;-5.2009,1.1148,0;-4.7722,.6341,0;-3.9683,.3738,0;-3.3399,.5057,0;-5.3791,2.2921,0;-2.6619,3.6231,0;-2.0964,2.7984,0;-1.9668,3.4936,0;-3.9356,4.0376,0;-4.8782,3.7036,0;-4.5739,4.3419,0;.1819,-1.1031,0;.9917,-.5163,0;

Duplicates CHEMBL5199281

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199281.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199281.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199281.sdf

Formula	C₁₈H₁₉FN₂O₂
MW	314.36
InChIKey	GNINZJFZLSKVPR-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.4463
PSA	55.99
MR	82.726
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.26706
PM7_Total_Energy_ev	-3894.19379
PM7_Electronic_Energy_ev	-29243.92317
PM7_Dipole_Debye	3.51981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.864
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	317.95
PM7_COSMO_Volue_cubic_ang	377.95
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	9.864
PM7_Energy_Gap_ev	9.435
PM7_Global_Hardness_ev	4.7175
PM7_Global_Softness_ev	0.21197668256491786
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-1.179375
PM7_Electrophilicity_ev	2.807256200317965
OPENEYE_Name	(1~{R},4~{R})-1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-7,7-dimethyl-norbornan-2-one
SMILES	c1cc(cc(c1)F)Cc2nc(on2)C34C(=O)CC(C3(C)C)CC4
Canonical_SMILES	Fc1cccc(c1)Cc1noc(n1)[C@]12CC[C@@H](C2(C)C)CC1=O
InChI	1/C18H19FN2O2/c1-17(2)12-6-7-18(17,14(22)10-12)16-20-15(21-23-16)9-11-4-3-5-13(19)8-11/h3-5,8,12H,6-7,9-10H2,1-2H3
InChI_3D	1S/C18H19FN2O2/c1-17(2)12-6-7-18(17,14(22)10-12)16-20-15(21-23-16)9-11-4-3-5-13(19)8-11/h3-5,8,12H,6-7,9-10H2,1-2H3/t12-,18+/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,11,12,4,18,10,5,13,6,9,8,7,15,14,23,19,20,21,22/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;;s11;s10s11;s7s9s12;s13s14;s15;s15;s5s8;d7s8;d8;d9;s7s20;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;/rC:2.7588,-2.3248,0;2.1684,-1.5176,0;2.3502,-3.2431,0;.765,-2.5378,0;1.1736,-1.6195,0;1.3512,-3.3544,0;-1.308,.9518,0;;-3.1905,2.4863,0;-4.1588,2.8005,0;-4.7011,1.1291,0;-3.7328,.8149,0;-4.9046,2.1343,0;-2.9726,1.4919,0;-3.8224,2.2211,0;-2.3792,3.2108,0;-4.4069,3.8706,0;.5868,-.8097,0;-1.0015,0,0;.3118,.9518,0;-2.4496,3.1579,0;-.5007,1.5426,0;.9447,-4.268,0;3.256,-2.2716,0;2.3717,-1.0607,0;2.6453,-3.6467,0;.2676,-2.5888,0;-3.9236,3.2417,0;-4.552,3.1093,0;-5.2009,1.1148,0;-4.7722,.6341,0;-3.9683,.3738,0;-3.3399,.5057,0;-5.3791,2.2921,0;-2.6619,3.6231,0;-2.0964,2.7984,0;-1.9668,3.4936,0;-3.9356,4.0376,0;-4.8782,3.7036,0;-4.5739,4.3419,0;.1819,-1.1031,0;.9917,-.5163,0;
Duplicates	CHEMBL5199281
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199281.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199281.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199281.sdf