CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187399 (2529306)

Formula C₁₉H₁₆F₂N₄O₃

MW 386.36

InChIKey QFWADSLRJZHARC-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.1193

PSA 89.28

MR 99.1584

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.92701

PM7_Total_Energy_ev -5109.47063

PM7_Electronic_Energy_ev -40501.4188

PM7_Dipole_Debye 8.86421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 336.85

PM7_COSMO_Volue_cubic_ang 427.61

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 2.8136719970703123

OPENEYE_Name (3~{S},4~{R})-4-(2,6-difluoro-4-methoxy-phenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one

SMILES c1ccc(cc1)c2nnc(o2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F

Canonical_SMILES COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1nnc(o1)c1ccccc1

InChI 1/C19H16F2N4O3/c1-27-11-7-13(20)15(14(21)8-11)12-9-22-17(26)16(12)23-19-25-24-18(28-19)10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,22,26)(H,23,25)/f/h22-23H

InChI_3D 1S/C19H16F2N4O3/c1-27-11-7-13(20)15(14(21)8-11)12-9-22-17(26)16(12)23-19-25-24-18(28-19)10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,22,26)(H,23,25)/t12-,16-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,16,8,10,17,11,12,9,18,15,13,14,27,28,22,23,20,21,24,26,25/E:(3,4)(5,6)(7,8)(13,14)(20,21)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s8;;;;s9s16;s15s17;;d13;d14s20;s15s16;s14s18;d15;s13s14;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;s19;s19;s19;s22;s23;/rC:2.8644,.9263,0;2.6579,-.0522,0;2.1241,1.5986,0;1.7015,-.3615,0;1.1676,1.2893,0;-4.9849,3.2705,0;-6.5723,2.5699,0;.9515,.3077,0;-5.172,1.5455,0;-5.9788,3.3812,0;-4.5785,2.3568,0;-6.1719,1.648,0;;-1.6198,0,0;-4.4598,-1.6711,0;-5.4136,-.3618,0;-4.4607,-.0534,0;-3.871,-.8629,0;-5.7896,5.1029,0;-.3118,-.9518,0;-1.3133,-.9518,0;-5.4127,-1.3664,0;-2.571,.3086,0;-4.1492,-2.6216,0;-.8125,.5908,0;-6.3812,4.2967,0;-3.5842,2.2505,0;-6.7623,.8409,0;3.3401,1.0801,0;3.0295,-.3868,0;2.2294,2.0874,0;1.5983,-.8508,0;.7975,1.6255,0;-4.6897,3.6741,0;-7.0692,2.6253,0;-5.9109,-.4142,0;-5.5173,.1273,0;-4.0278,.1968,0;-3.4996,-1.1976,0;-5.3865,4.8071,0;-6.1927,5.3987,0;-5.4938,5.506,0;-5.8164,-1.6615,0;-2.6751,.7977,0;

Duplicates CHEMBL5187399

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187399.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187399.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187399.sdf

Formula	C₁₉H₁₆F₂N₄O₃
MW	386.36
InChIKey	QFWADSLRJZHARC-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.1193
PSA	89.28
MR	99.1584
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.92701
PM7_Total_Energy_ev	-5109.47063
PM7_Electronic_Energy_ev	-40501.4188
PM7_Dipole_Debye	8.86421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	336.85
PM7_COSMO_Volue_cubic_ang	427.61
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	2.8136719970703123
OPENEYE_Name	(3~{S},4~{R})-4-(2,6-difluoro-4-methoxy-phenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one
SMILES	c1ccc(cc1)c2nnc(o2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F
Canonical_SMILES	COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1nnc(o1)c1ccccc1
InChI	1/C19H16F2N4O3/c1-27-11-7-13(20)15(14(21)8-11)12-9-22-17(26)16(12)23-19-25-24-18(28-19)10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,22,26)(H,23,25)/f/h22-23H
InChI_3D	1S/C19H16F2N4O3/c1-27-11-7-13(20)15(14(21)8-11)12-9-22-17(26)16(12)23-19-25-24-18(28-19)10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,22,26)(H,23,25)/t12-,16-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,16,8,10,17,11,12,9,18,15,13,14,27,28,22,23,20,21,24,26,25/E:(3,4)(5,6)(7,8)(13,14)(20,21)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s8;;;;s9s16;s15s17;;d13;d14s20;s15s16;s14s18;d15;s13s14;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;s19;s19;s19;s22;s23;/rC:2.8644,.9263,0;2.6579,-.0522,0;2.1241,1.5986,0;1.7015,-.3615,0;1.1676,1.2893,0;-4.9849,3.2705,0;-6.5723,2.5699,0;.9515,.3077,0;-5.172,1.5455,0;-5.9788,3.3812,0;-4.5785,2.3568,0;-6.1719,1.648,0;;-1.6198,0,0;-4.4598,-1.6711,0;-5.4136,-.3618,0;-4.4607,-.0534,0;-3.871,-.8629,0;-5.7896,5.1029,0;-.3118,-.9518,0;-1.3133,-.9518,0;-5.4127,-1.3664,0;-2.571,.3086,0;-4.1492,-2.6216,0;-.8125,.5908,0;-6.3812,4.2967,0;-3.5842,2.2505,0;-6.7623,.8409,0;3.3401,1.0801,0;3.0295,-.3868,0;2.2294,2.0874,0;1.5983,-.8508,0;.7975,1.6255,0;-4.6897,3.6741,0;-7.0692,2.6253,0;-5.9109,-.4142,0;-5.5173,.1273,0;-4.0278,.1968,0;-3.4996,-1.1976,0;-5.3865,4.8071,0;-6.1927,5.3987,0;-5.4938,5.506,0;-5.8164,-1.6615,0;-2.6751,.7977,0;
Duplicates	CHEMBL5187399
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187399.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187399.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187399.sdf