CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108533 (9132)

Formula C₃₁H₃₅FN₂O₂

MW 486.63

InChIKey YNSUSYHVGWMPGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.14

logP 6.4187

PSA 40.62

MR 146.734

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.20051

PM7_Total_Energy_ev -5708.59534

PM7_Electronic_Energy_ev -54168.45819

PM7_Dipole_Debye 7.01949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 504.26

PM7_COSMO_Volue_cubic_ang 637.09

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 2.447859016012996

OPENEYE_Name ~{N},~{N}-diethyl-3-[4-[(2~{S},3~{R})-1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanamide

SMILES c1ccc(cc1)CCCC2C(=O)N(C2c3ccc(cc3)CCC(=O)N(CC)CC)c4ccc(cc4)F

Canonical_SMILES CCN(C(=O)CCc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)F)CC

InChI 1/C31H35FN2O2/c1-3-33(4-2)29(35)22-15-24-13-16-25(17-14-24)30-28(12-8-11-23-9-6-5-7-10-23)31(36)34(30)27-20-18-26(32)19-21-27/h5-7,9-10,13-14,16-21,28,30H,3-4,8,11-12,15,22H2,1-2H3

InChI_3D 1S/C31H35FN2O2/c1-3-33(4-2)29(35)22-15-24-13-16-25(17-14-24)30-28(12-8-11-23-9-6-5-7-10-23)31(36)34(30)27-20-18-26(32)19-21-27/h5-7,9-10,13-14,16-21,28,30H,3-4,8,11-12,15,22H2,1-2H3/t28-,30-/m1/s1

AuxInfo 1/0/N:23,24,30,31,1,2,3,29,6,7,26,28,8,9,25,4,5,12,13,10,11,27,15,16,14,18,17,22,20,21,19,36,33,32,35,34/E:(1,2)(3,4)(6,7)(9,10)(13,14)(16,17)(18,19)(20,21)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s8d9;s10d11;s12d13;;;s14;s19s21;;;s16;s15;s20s25;s22;s26s28;s23;s24;s17s19s21;s20s30s31;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;.1248,-1.4982,0;1.8598,-1.507,0;-4.5032,.8905,0;-4.5121,-.8445,0;.1196,-2.5033,0;1.8546,-2.5122,0;1.459,2.6648,0;2.6796,1.4317,0;2.1734,3.372,0;3.394,2.1389,0;.9948,-1.0051,0;-3.9999,.0204,0;.9845,-3.0155,0;1.7157,1.6983,0;3.1445,3.1126,0;.0051,.9999,0;.9692,-6.0154,0;.9999,-.0051,0;;3.5698,-5.5287,0;1.8225,-8.5198,0;.9794,-4.0154,0;-3,.0153,0;.9743,-5.0154,0;-1,.0051,0;-2,.0102,0;2.7013,-6.0243,0;1.8276,-7.5198,0;1.005,.9948,0;1.8327,-6.5198,0;-.6984,1.7106,0;.1007,-6.511,0;3.8552,3.8161,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;-.3066,-1.2453,0;2.2937,-1.2586,0;-4.2523,1.323,0;-4.2656,-1.2795,0;-.3154,-2.7498,0;2.2871,-2.7631,0;.9765,2.796,0;2.8058,.9479,0;2.045,3.8552,0;3.8759,2.0056,0;1.4999,-.0077,0;-.0026,-.5,0;3.322,-5.0944,0;3.8176,-5.963,0;4.0041,-5.2809,0;1.3225,-8.5173,0;2.3225,-8.5224,0;1.82,-9.0198,0;.4795,-4.0129,0;1.4794,-4.018,0;-2.9974,.5153,0;-3.0025,-.4847,0;.4744,-5.0129,0;1.4743,-5.018,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;2.9491,-6.4585,0;2.4535,-5.59,0;2.3276,-7.5224,0;1.3276,-7.5173,0;

Duplicates CHEMBL108533

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108533.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108533.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108533.sdf

Formula	C₃₁H₃₅FN₂O₂
MW	486.63
InChIKey	YNSUSYHVGWMPGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.14
logP	6.4187
PSA	40.62
MR	146.734
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.20051
PM7_Total_Energy_ev	-5708.59534
PM7_Electronic_Energy_ev	-54168.45819
PM7_Dipole_Debye	7.01949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	504.26
PM7_COSMO_Volue_cubic_ang	637.09
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	2.447859016012996
OPENEYE_Name	~{N},~{N}-diethyl-3-[4-[(2~{S},3~{R})-1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanamide
SMILES	c1ccc(cc1)CCCC2C(=O)N(C2c3ccc(cc3)CCC(=O)N(CC)CC)c4ccc(cc4)F
Canonical_SMILES	CCN(C(=O)CCc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)F)CC
InChI	1/C31H35FN2O2/c1-3-33(4-2)29(35)22-15-24-13-16-25(17-14-24)30-28(12-8-11-23-9-6-5-7-10-23)31(36)34(30)27-20-18-26(32)19-21-27/h5-7,9-10,13-14,16-21,28,30H,3-4,8,11-12,15,22H2,1-2H3
InChI_3D	1S/C31H35FN2O2/c1-3-33(4-2)29(35)22-15-24-13-16-25(17-14-24)30-28(12-8-11-23-9-6-5-7-10-23)31(36)34(30)27-20-18-26(32)19-21-27/h5-7,9-10,13-14,16-21,28,30H,3-4,8,11-12,15,22H2,1-2H3/t28-,30-/m1/s1
AuxInfo	1/0/N:23,24,30,31,1,2,3,29,6,7,26,28,8,9,25,4,5,12,13,10,11,27,15,16,14,18,17,22,20,21,19,36,33,32,35,34/E:(1,2)(3,4)(6,7)(9,10)(13,14)(16,17)(18,19)(20,21)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s8d9;s10d11;s12d13;;;s14;s19s21;;;s16;s15;s20s25;s22;s26s28;s23;s24;s17s19s21;s20s30s31;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;.1248,-1.4982,0;1.8598,-1.507,0;-4.5032,.8905,0;-4.5121,-.8445,0;.1196,-2.5033,0;1.8546,-2.5122,0;1.459,2.6648,0;2.6796,1.4317,0;2.1734,3.372,0;3.394,2.1389,0;.9948,-1.0051,0;-3.9999,.0204,0;.9845,-3.0155,0;1.7157,1.6983,0;3.1445,3.1126,0;.0051,.9999,0;.9692,-6.0154,0;.9999,-.0051,0;;3.5698,-5.5287,0;1.8225,-8.5198,0;.9794,-4.0154,0;-3,.0153,0;.9743,-5.0154,0;-1,.0051,0;-2,.0102,0;2.7013,-6.0243,0;1.8276,-7.5198,0;1.005,.9948,0;1.8327,-6.5198,0;-.6984,1.7106,0;.1007,-6.511,0;3.8552,3.8161,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;-.3066,-1.2453,0;2.2937,-1.2586,0;-4.2523,1.323,0;-4.2656,-1.2795,0;-.3154,-2.7498,0;2.2871,-2.7631,0;.9765,2.796,0;2.8058,.9479,0;2.045,3.8552,0;3.8759,2.0056,0;1.4999,-.0077,0;-.0026,-.5,0;3.322,-5.0944,0;3.8176,-5.963,0;4.0041,-5.2809,0;1.3225,-8.5173,0;2.3225,-8.5224,0;1.82,-9.0198,0;.4795,-4.0129,0;1.4794,-4.018,0;-2.9974,.5153,0;-3.0025,-.4847,0;.4744,-5.0129,0;1.4743,-5.018,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;2.9491,-6.4585,0;2.4535,-5.59,0;2.3276,-7.5224,0;1.3276,-7.5173,0;
Duplicates	CHEMBL108533
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108533.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108533.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108533.sdf