CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186339 (2528184)

Formula C₁₈H₁₆F₂N₄O₂

MW 358.35

InChIKey JCQVMEZJUYKXQS-HBAFCJMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.9456

PSA 79.04

MR 95.5181

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.18658

PM7_Total_Energy_ev -4692.1319

PM7_Electronic_Energy_ev -35534.4814

PM7_Dipole_Debye 4.00894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.37

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 332.14

PM7_COSMO_Volue_cubic_ang 396.93

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 8.37

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.2945

PM7_Electronigativity_ev 4.2945

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.262634063305116

OPENEYE_Name (3~{S},4~{R})-3-(1~{H}-benzimidazol-2-ylamino)-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one

SMILES c1ccc2c(c1)nc([nH]2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F

Canonical_SMILES COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1nc2c([nH]1)cccc2

InChI 1/C18H16F2N4O2/c1-26-9-6-11(19)15(12(20)7-9)10-8-21-17(25)16(10)24-18-22-13-4-2-3-5-14(13)23-18/h2-7,10,16H,8H2,1H3,(H,21,25)(H2,22,23,24)/f/h21-22,24H

InChI_3D 1S/C18H16F2N4O2/c1-26-9-6-11(19)15(12(20)7-9)10-8-21-17(25)16(10)24-18-22-13-4-2-3-5-14(13)23-18/h2-7,10,16H,8H2,1H3,(H,21,25)(H2,22,23,24)/t10-,16-/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,15,10,16,11,12,8,9,7,17,14,13,25,26,21,19,20,22,23,24/E:(2,3)(4,5)(6,7)(11,12)(13,14)(19,20)(22,23)/F:18,2,1,4,3,5,6,15,10,16,11,12,9,8,7,17,14,13,25,26,21,20,19,22,23,24/E:(6,7)(11,12)(19,20)/rA:42cCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5s6;s5d7;d6s7;;;;s7s15;s14s16;;s8d13;s9s13;s14s15;s13s17;d14;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s18;s18;s20;s21;s22;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;8.793,-.4037,0;7.5062,-1.5676,0;7.1416,.1286,0;1.736,-.0013,0;1.736,1.0058,0;8.4889,-1.3564,0;8.1243,.3399,0;6.8275,-.8262,0;3.2858,.5022,0;5.4713,2.9683,0;6.7826,2.0174,0;5.9715,1.4299,0;5.1607,2.0179,0;10.1382,-1.8855,0;2.6938,-.3126,0;2.6938,1.3168,0;6.4717,2.9727,0;4.2858,.5023,0;4.8824,3.7765,0;9.1608,-2.097,0;8.4326,1.2912,0;5.8498,-1.0363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;9.2819,-.2986,0;7.3542,-2.0439,0;7.2394,2.2208,0;7.0323,1.5842,0;5.637,1.0583,0;4.7041,2.2216,0;10.0324,-1.3968,0;10.244,-2.3742,0;10.6269,-1.7797,0;2.8483,1.7923,0;6.7646,3.3779,0;4.5358,.0693,0;

Duplicates CHEMBL5186339

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186339.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186339.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186339.sdf

Formula	C₁₈H₁₆F₂N₄O₂
MW	358.35
InChIKey	JCQVMEZJUYKXQS-HBAFCJMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.9456
PSA	79.04
MR	95.5181
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.18658
PM7_Total_Energy_ev	-4692.1319
PM7_Electronic_Energy_ev	-35534.4814
PM7_Dipole_Debye	4.00894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.37
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	332.14
PM7_COSMO_Volue_cubic_ang	396.93
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	8.37
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.2945
PM7_Electronigativity_ev	4.2945
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.262634063305116
OPENEYE_Name	(3~{S},4~{R})-3-(1~{H}-benzimidazol-2-ylamino)-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one
SMILES	c1ccc2c(c1)nc([nH]2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F
Canonical_SMILES	COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1nc2c([nH]1)cccc2
InChI	1/C18H16F2N4O2/c1-26-9-6-11(19)15(12(20)7-9)10-8-21-17(25)16(10)24-18-22-13-4-2-3-5-14(13)23-18/h2-7,10,16H,8H2,1H3,(H,21,25)(H2,22,23,24)/f/h21-22,24H
InChI_3D	1S/C18H16F2N4O2/c1-26-9-6-11(19)15(12(20)7-9)10-8-21-17(25)16(10)24-18-22-13-4-2-3-5-14(13)23-18/h2-7,10,16H,8H2,1H3,(H,21,25)(H2,22,23,24)/t10-,16-/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,15,10,16,11,12,8,9,7,17,14,13,25,26,21,19,20,22,23,24/E:(2,3)(4,5)(6,7)(11,12)(13,14)(19,20)(22,23)/F:18,2,1,4,3,5,6,15,10,16,11,12,9,8,7,17,14,13,25,26,21,20,19,22,23,24/E:(6,7)(11,12)(19,20)/rA:42cCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5s6;s5d7;d6s7;;;;s7s15;s14s16;;s8d13;s9s13;s14s15;s13s17;d14;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s18;s18;s20;s21;s22;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;8.793,-.4037,0;7.5062,-1.5676,0;7.1416,.1286,0;1.736,-.0013,0;1.736,1.0058,0;8.4889,-1.3564,0;8.1243,.3399,0;6.8275,-.8262,0;3.2858,.5022,0;5.4713,2.9683,0;6.7826,2.0174,0;5.9715,1.4299,0;5.1607,2.0179,0;10.1382,-1.8855,0;2.6938,-.3126,0;2.6938,1.3168,0;6.4717,2.9727,0;4.2858,.5023,0;4.8824,3.7765,0;9.1608,-2.097,0;8.4326,1.2912,0;5.8498,-1.0363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;9.2819,-.2986,0;7.3542,-2.0439,0;7.2394,2.2208,0;7.0323,1.5842,0;5.637,1.0583,0;4.7041,2.2216,0;10.0324,-1.3968,0;10.244,-2.3742,0;10.6269,-1.7797,0;2.8483,1.7923,0;6.7646,3.3779,0;4.5358,.0693,0;
Duplicates	CHEMBL5186339
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186339.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186339.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186339.sdf