CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110200 (11013)

Formula C₂₈H₂₈FNO₃

MW 445.53

InChIKey JPUJLIFMSYEYBN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

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 5.59

logP 5.7233

PSA 46.61

MR 130.502

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.43435

PM7_Total_Energy_ev -5354.26606

PM7_Electronic_Energy_ev -45027.52792

PM7_Dipole_Debye 3.78419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 486.93

PM7_COSMO_Volue_cubic_ang 555.85

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.5013611691022963

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

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

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

InChI 1/C28H28FNO3/c1-33-26(31)19-12-21-10-13-22(14-11-21)27-25(9-5-8-20-6-3-2-4-7-20)28(32)30(27)24-17-15-23(29)16-18-24/h2-4,6-7,10-11,13-18,25,27H,5,8-9,12,19H2,1H3

InChI_3D 1S/C28H28FNO3/c1-33-26(31)19-12-21-10-13-22(14-11-21)27-25(9-5-8-20-6-3-2-4-7-20)28(32)30(27)24-17-15-23(29)16-18-24/h2-4,6-7,10-11,13-18,25,27H,5,8-9,12,19H2,1H3/t25-,27-/m1/s1

AuxInfo 1/0/N:23,1,2,3,28,6,7,25,27,8,9,24,4,5,12,13,10,11,26,15,16,14,18,17,22,20,21,19,33,29,31,30,32/E:(3,4)(6,7)(10,11)(13,14)(15,16)(17,18)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s8d9;s10d11;s12d13;;;s14;s19s21;;s16;s15;s20s24;s22;s25s27;s17s19s21;d19;d20;s20s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;1.8598,-1.507,0;.1248,-1.4982,0;-4.5032,.8905,0;-4.5121,-.8445,0;1.8546,-2.5122,0;.1196,-2.5033,0;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;;1.8276,-7.5198,0;.9794,-4.0154,0;-3,.0153,0;.9743,-5.0154,0;-1,.0051,0;-2,.0102,0;1.005,.9948,0;-.6984,1.7106,0;.1007,-6.511,0;1.8327,-6.5198,0;3.8552,3.8161,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;2.2937,-1.2586,0;-.3066,-1.2453,0;-4.2523,1.323,0;-4.2656,-1.2795,0;2.2871,-2.7631,0;-.3154,-2.7498,0;.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;2.3276,-7.5224,0;1.3276,-7.5173,0;1.8251,-8.0198,0;1.4794,-4.018,0;.4795,-4.0129,0;-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;

Duplicates CHEMBL110200

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110200.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110200.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110200.sdf

Formula	C₂₈H₂₈FNO₃
MW	445.53
InChIKey	JPUJLIFMSYEYBN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
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	5.59
logP	5.7233
PSA	46.61
MR	130.502
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.43435
PM7_Total_Energy_ev	-5354.26606
PM7_Electronic_Energy_ev	-45027.52792
PM7_Dipole_Debye	3.78419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	486.93
PM7_COSMO_Volue_cubic_ang	555.85
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.5013611691022963
OPENEYE_Name	methyl 3-[4-[(2~{S},3~{R})-1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate
SMILES	c1ccc(cc1)CCCC2C(=O)N(C2c3ccc(cc3)CCC(=O)OC)c4ccc(cc4)F
Canonical_SMILES	COC(=O)CCc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)F
InChI	1/C28H28FNO3/c1-33-26(31)19-12-21-10-13-22(14-11-21)27-25(9-5-8-20-6-3-2-4-7-20)28(32)30(27)24-17-15-23(29)16-18-24/h2-4,6-7,10-11,13-18,25,27H,5,8-9,12,19H2,1H3
InChI_3D	1S/C28H28FNO3/c1-33-26(31)19-12-21-10-13-22(14-11-21)27-25(9-5-8-20-6-3-2-4-7-20)28(32)30(27)24-17-15-23(29)16-18-24/h2-4,6-7,10-11,13-18,25,27H,5,8-9,12,19H2,1H3/t25-,27-/m1/s1
AuxInfo	1/0/N:23,1,2,3,28,6,7,25,27,8,9,24,4,5,12,13,10,11,26,15,16,14,18,17,22,20,21,19,33,29,31,30,32/E:(3,4)(6,7)(10,11)(13,14)(15,16)(17,18)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s8d9;s10d11;s12d13;;;s14;s19s21;;s16;s15;s20s24;s22;s25s27;s17s19s21;d19;d20;s20s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;1.8598,-1.507,0;.1248,-1.4982,0;-4.5032,.8905,0;-4.5121,-.8445,0;1.8546,-2.5122,0;.1196,-2.5033,0;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;;1.8276,-7.5198,0;.9794,-4.0154,0;-3,.0153,0;.9743,-5.0154,0;-1,.0051,0;-2,.0102,0;1.005,.9948,0;-.6984,1.7106,0;.1007,-6.511,0;1.8327,-6.5198,0;3.8552,3.8161,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;2.2937,-1.2586,0;-.3066,-1.2453,0;-4.2523,1.323,0;-4.2656,-1.2795,0;2.2871,-2.7631,0;-.3154,-2.7498,0;.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;2.3276,-7.5224,0;1.3276,-7.5173,0;1.8251,-8.0198,0;1.4794,-4.018,0;.4795,-4.0129,0;-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;
Duplicates	CHEMBL110200
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110200.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110200.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110200.sdf