CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107053 (7492)

Formula C₂₄H₂₁FINO₃

MW 517.34

InChIKey FXOBTMLRTHGRQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 4.94

logP 5.4188

PSA 60.77

MR 125.732

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.06788

PM7_Total_Energy_ev -4991.30888

PM7_Electronic_Energy_ev -39607.7831

PM7_Dipole_Debye 4.72966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 441.32

PM7_COSMO_Volue_cubic_ang 512.52

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.8429757789678676

OPENEYE_Name (3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-hydroxy-3-(4-iodophenyl)propyl]-4-(4-hydroxyphenyl)azetidin-2-one

SMILES c1cc(ccc1C2C(C(=O)N2c3ccc(cc3)F)CCC(c4ccc(cc4)I)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1[C@@H](CC[C@@H](c2ccc(cc2)I)O)C(=O)N1c1ccc(cc1)F

InChI 1/C24H21FINO3/c25-17-5-9-19(10-6-17)27-23(16-3-11-20(28)12-4-16)21(24(27)30)13-14-22(29)15-1-7-18(26)8-2-15/h1-12,21-23,28-29H,13-14H2

InChI_3D 1S/C24H21FINO3/c25-17-5-9-19(10-6-17)27-23(16-3-11-20(28)12-4-16)21(24(27)30)13-14-22(29)15-1-7-18(26)8-2-15/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1

AuxInfo 1/0/N:3,4,1,2,9,10,11,12,5,6,7,8,22,23,14,13,17,18,15,16,21,24,20,19,29,30,25,27,28,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOFIHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d5;s6;d3;s4;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;s13;s19s20;s21;s22;s14s23;s15s19s20;d19;s16;s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s22;s22;s23;s23;s24;s27;s28;/rC:1.8559,-2.257,0;.1209,-2.2481,0;-4.5019,-.8445,0;-4.493,.8904,0;1.459,2.6648,0;2.6796,1.4317,0;1.8508,-3.2622,0;.1158,-3.2533,0;2.1734,3.372,0;3.394,2.1389,0;-5.5071,-.8394,0;-5.4982,.8956,0;.991,-1.7551,0;-3.9999,.0204,0;1.7157,1.6983,0;.9807,-3.7655,0;3.1445,3.1126,0;-6.0103,.0307,0;.0051,.9999,0;.9999,-.0051,0;;-1,.0051,0;-2,.0102,0;-3,.0153,0;1.005,.9948,0;-.6984,1.7106,0;.9756,-4.7654,0;-2.9949,1.0153,0;3.8552,3.8161,0;-7.0103,.0358,0;2.2898,-2.0086,0;-.3104,-1.9953,0;-4.2534,-1.2785,0;-4.2402,1.3218,0;.9765,2.796,0;2.8058,.9479,0;2.2833,-3.5131,0;-.3192,-3.4998,0;2.045,3.8552,0;3.8759,2.0056,0;-5.758,-1.2719,0;-5.7447,1.3306,0;1.4999,-.0077,0;-.0026,-.5,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.0025,-.4847,0;1.4074,-5.0176,0;-2.5606,1.2631,0;

Duplicates CHEMBL107053

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107053.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107053.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107053.sdf

Formula	C₂₄H₂₁FINO₃
MW	517.34
InChIKey	FXOBTMLRTHGRQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	4.94
logP	5.4188
PSA	60.77
MR	125.732
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.06788
PM7_Total_Energy_ev	-4991.30888
PM7_Electronic_Energy_ev	-39607.7831
PM7_Dipole_Debye	4.72966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	441.32
PM7_COSMO_Volue_cubic_ang	512.52
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.8429757789678676
OPENEYE_Name	(3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-hydroxy-3-(4-iodophenyl)propyl]-4-(4-hydroxyphenyl)azetidin-2-one
SMILES	c1cc(ccc1C2C(C(=O)N2c3ccc(cc3)F)CCC(c4ccc(cc4)I)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1[C@@H](CC[C@@H](c2ccc(cc2)I)O)C(=O)N1c1ccc(cc1)F
InChI	1/C24H21FINO3/c25-17-5-9-19(10-6-17)27-23(16-3-11-20(28)12-4-16)21(24(27)30)13-14-22(29)15-1-7-18(26)8-2-15/h1-12,21-23,28-29H,13-14H2
InChI_3D	1S/C24H21FINO3/c25-17-5-9-19(10-6-17)27-23(16-3-11-20(28)12-4-16)21(24(27)30)13-14-22(29)15-1-7-18(26)8-2-15/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1
AuxInfo	1/0/N:3,4,1,2,9,10,11,12,5,6,7,8,22,23,14,13,17,18,15,16,21,24,20,19,29,30,25,27,28,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOFIHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d5;s6;d3;s4;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;s13;s19s20;s21;s22;s14s23;s15s19s20;d19;s16;s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s22;s22;s23;s23;s24;s27;s28;/rC:1.8559,-2.257,0;.1209,-2.2481,0;-4.5019,-.8445,0;-4.493,.8904,0;1.459,2.6648,0;2.6796,1.4317,0;1.8508,-3.2622,0;.1158,-3.2533,0;2.1734,3.372,0;3.394,2.1389,0;-5.5071,-.8394,0;-5.4982,.8956,0;.991,-1.7551,0;-3.9999,.0204,0;1.7157,1.6983,0;.9807,-3.7655,0;3.1445,3.1126,0;-6.0103,.0307,0;.0051,.9999,0;.9999,-.0051,0;;-1,.0051,0;-2,.0102,0;-3,.0153,0;1.005,.9948,0;-.6984,1.7106,0;.9756,-4.7654,0;-2.9949,1.0153,0;3.8552,3.8161,0;-7.0103,.0358,0;2.2898,-2.0086,0;-.3104,-1.9953,0;-4.2534,-1.2785,0;-4.2402,1.3218,0;.9765,2.796,0;2.8058,.9479,0;2.2833,-3.5131,0;-.3192,-3.4998,0;2.045,3.8552,0;3.8759,2.0056,0;-5.758,-1.2719,0;-5.7447,1.3306,0;1.4999,-.0077,0;-.0026,-.5,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.0025,-.4847,0;1.4074,-5.0176,0;-2.5606,1.2631,0;
Duplicates	CHEMBL107053
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107053.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107053.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107053.sdf