CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194678 (2537307)

Formula C₂₅H₂₂FN₃O₂

MW 415.47

InChIKey RORJSWDCBLFIPA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 5.0682

PSA 75.43

MR 123.722

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.21249

PM7_Total_Energy_ev -4981.96213

PM7_Electronic_Energy_ev -39267.58004

PM7_Dipole_Debye 6.7248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 435.45

PM7_COSMO_Volue_cubic_ang 502.15

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 2.7747522418652317

OPENEYE_Name ~{N}-(2-amino-4-fluoro-phenyl)-4-[[(3~{E})-3-benzylidene-2-oxo-pyrrolidin-1-yl]methyl]benzamide

SMILES c1ccc(cc1)C=C2C(=O)N(CC2)Cc3ccc(cc3)C(=O)Nc4ccc(cc4N)F

Canonical_SMILES Fc1ccc(c(c1)N)NC(=O)c1ccc(cc1)CN1CC/C(=Cc2ccccc2)/C1=O

InChI 1/C25H22FN3O2/c26-21-10-11-23(22(27)15-21)28-24(30)19-8-6-18(7-9-19)16-29-13-12-20(25(29)31)14-17-4-2-1-3-5-17/h1-11,14-15H,12-13,16,27H2,(H,28,30)/f/h28H

InChI_3D 1S/C25H22FN3O2/c26-21-10-11-23(22(27)15-21)28-24(30)19-8-6-18(7-9-19)16-29-13-12-20(25(29)31)14-17-4-2-1-3-5-17/h1-11,14-15H,12-13,16,27H2,(H,28,30)/b20-14+

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,11,10,23,24,21,12,25,13,15,14,19,18,17,16,22,20,31,27,28,26,30,29/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7;s8d9;s10;s12d16;s11d12;;s19;s13w19;s14;s19;s23;s15;s20s24s25;s17;s16s22;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s23;s24;s24;s25;s25;s27;s27;s28;/rC:.9361,-4.2455,0;1.5273,-3.439,0;-.0586,-4.1426,0;1.1197,-2.5202,0;-.4662,-3.2238,0;-.3721,5.0542,0;1.3629,5.0568,0;-.3705,4.049,0;1.3645,4.0516,0;.4916,8.5505,0;.49,9.5557,0;-1.245,9.553,0;.1208,-2.4079,0;.4947,5.553,0;.4977,3.5426,0;-.3752,8.0517,0;-1.2434,8.5478,0;-.3782,10.0621,0;;-.3065,.9518,0;-.5888,-.8082,0;.4931,6.553,0;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-2.108,8.0453,0;-.3736,7.0517,0;-1.2577,1.2604,0;1.3584,7.0543,0;-.3798,11.0621,0;1.1389,-4.7026,0;2.0245,-3.4926,0;-.3524,-4.5471,0;1.4153,-2.1169,0;-.9636,-3.1723,0;-.8051,5.3041,0;1.7952,5.3081,0;-.8039,3.7996,0;1.7986,3.8036,0;.9246,8.3005,0;.9234,9.8051,0;-1.6791,9.8011,0;-1.086,-.7553,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;-2.5417,8.294,0;-2.1065,7.5453,0;-.8063,6.801,0;

Duplicates CHEMBL5194678

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194678.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194678.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194678.sdf

Formula	C₂₅H₂₂FN₃O₂
MW	415.47
InChIKey	RORJSWDCBLFIPA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	5.0682
PSA	75.43
MR	123.722
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.21249
PM7_Total_Energy_ev	-4981.96213
PM7_Electronic_Energy_ev	-39267.58004
PM7_Dipole_Debye	6.7248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	435.45
PM7_COSMO_Volue_cubic_ang	502.15
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	2.7747522418652317
OPENEYE_Name	~{N}-(2-amino-4-fluoro-phenyl)-4-[[(3~{E})-3-benzylidene-2-oxo-pyrrolidin-1-yl]methyl]benzamide
SMILES	c1ccc(cc1)C=C2C(=O)N(CC2)Cc3ccc(cc3)C(=O)Nc4ccc(cc4N)F
Canonical_SMILES	Fc1ccc(c(c1)N)NC(=O)c1ccc(cc1)CN1CC/C(=Cc2ccccc2)/C1=O
InChI	1/C25H22FN3O2/c26-21-10-11-23(22(27)15-21)28-24(30)19-8-6-18(7-9-19)16-29-13-12-20(25(29)31)14-17-4-2-1-3-5-17/h1-11,14-15H,12-13,16,27H2,(H,28,30)/f/h28H
InChI_3D	1S/C25H22FN3O2/c26-21-10-11-23(22(27)15-21)28-24(30)19-8-6-18(7-9-19)16-29-13-12-20(25(29)31)14-17-4-2-1-3-5-17/h1-11,14-15H,12-13,16,27H2,(H,28,30)/b20-14+
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,11,10,23,24,21,12,25,13,15,14,19,18,17,16,22,20,31,27,28,26,30,29/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7;s8d9;s10;s12d16;s11d12;;s19;s13w19;s14;s19;s23;s15;s20s24s25;s17;s16s22;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s23;s24;s24;s25;s25;s27;s27;s28;/rC:.9361,-4.2455,0;1.5273,-3.439,0;-.0586,-4.1426,0;1.1197,-2.5202,0;-.4662,-3.2238,0;-.3721,5.0542,0;1.3629,5.0568,0;-.3705,4.049,0;1.3645,4.0516,0;.4916,8.5505,0;.49,9.5557,0;-1.245,9.553,0;.1208,-2.4079,0;.4947,5.553,0;.4977,3.5426,0;-.3752,8.0517,0;-1.2434,8.5478,0;-.3782,10.0621,0;;-.3065,.9518,0;-.5888,-.8082,0;.4931,6.553,0;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-2.108,8.0453,0;-.3736,7.0517,0;-1.2577,1.2604,0;1.3584,7.0543,0;-.3798,11.0621,0;1.1389,-4.7026,0;2.0245,-3.4926,0;-.3524,-4.5471,0;1.4153,-2.1169,0;-.9636,-3.1723,0;-.8051,5.3041,0;1.7952,5.3081,0;-.8039,3.7996,0;1.7986,3.8036,0;.9246,8.3005,0;.9234,9.8051,0;-1.6791,9.8011,0;-1.086,-.7553,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;-2.5417,8.294,0;-2.1065,7.5453,0;-.8063,6.801,0;
Duplicates	CHEMBL5194678
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194678.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194678.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194678.sdf