CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105511 (5716)

Formula C₂₂H₂₀FNO₃

MW 365.4

InChIKey NRTHZCAQMYJGGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.3308

PSA 51.46

MR 100.656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.68908

PM7_Total_Energy_ev -4509.28994

PM7_Electronic_Energy_ev -36162.37902

PM7_Dipole_Debye 7.04712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.53

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 358.84

PM7_COSMO_Volue_cubic_ang 439.59

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 8.53

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -4.513

PM7_Electronigativity_ev 4.513

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 2.535121857107294

OPENEYE_Name (4~{R},6~{S})-6-[3-[2-(4-fluorophenyl)-5-methyl-pyrrol-1-yl]phenyl]-4-hydroxy-tetrahydropyran-2-one

SMILES c1cc(cc(c1)n2c(ccc2C)c3ccc(cc3)F)C4CC(CC(=O)O4)O

Canonical_SMILES O[C@H]1CC(=O)O[C@@H](C1)c1cccc(c1)n1c(C)ccc1c1ccc(cc1)F

InChI 1/C22H20FNO3/c1-14-5-10-20(15-6-8-17(23)9-7-15)24(14)18-4-2-3-16(11-18)21-12-19(25)13-22(26)27-21/h2-11,19,21,25H,12-13H2,1H3

InChI_3D 1S/C22H20FNO3/c1-14-5-10-20(15-6-8-17(23)9-7-15)24(14)18-4-2-3-16(11-18)21-12-19(25)13-22(26)27-21/h2-11,19,21,25H,12-13H2,1H3/t19-,21+/m1/s1

AuxInfo 1/0/N:22,1,4,5,9,2,3,6,7,8,10,19,18,16,11,12,14,13,21,15,20,17,27,23,26,24,25/E:(6,7)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s8;;s2d3;s4d10;d5s10;s6d7;d8s11;d9;;s17;;s12s19;s18s19;s16;s13s15s16;d17;s17s20;s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s22;s22;s22;s26;/rC:1.3645,4.0568,0;-2.712,.8203,0;-2.1766,2.4706,0;.4962,4.553,0;1.366,3.0516,0;-3.6681,1.1305,0;-3.1327,2.7808,0;;1.0015,0,0;-.369,3.049,0;-1.9711,1.4919,0;-.3705,4.0542,0;.4993,2.5426,0;-3.8833,2.1124,0;-.3065,.9518,0;1.3133,.9518,0;-.9422,6.2639,0;-1.9328,6.4345,0;-2.2272,4.7247,0;-1.2366,4.5541,0;-2.5703,5.664,0;2.2648,1.2595,0;.5008,1.5426,0;-.3047,7.0344,0;-.5891,5.3229,0;-4.0832,4.7844,0;-4.8345,2.421,0;1.7967,4.3081,0;-2.6072,.3314,0;-1.8046,2.8048,0;.4954,5.053,0;1.8001,2.8036,0;-4.0386,.7947,0;-3.2354,3.2702,0;-.2944,-.4041,0;1.2949,-.4049,0;-.8024,2.7996,0;-2.3673,6.6819,0;-1.7641,6.9052,0;-2.2257,4.2247,0;-2.7194,4.6368,0;-1.4067,4.0839,0;-2.8936,6.0454,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-4.5169,5.0331,0;

Duplicates CHEMBL105511

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105511.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105511.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105511.sdf

Formula	C₂₂H₂₀FNO₃
MW	365.4
InChIKey	NRTHZCAQMYJGGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.3308
PSA	51.46
MR	100.656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.68908
PM7_Total_Energy_ev	-4509.28994
PM7_Electronic_Energy_ev	-36162.37902
PM7_Dipole_Debye	7.04712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.53
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	358.84
PM7_COSMO_Volue_cubic_ang	439.59
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	8.53
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-4.513
PM7_Electronigativity_ev	4.513
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	2.535121857107294
OPENEYE_Name	(4~{R},6~{S})-6-[3-[2-(4-fluorophenyl)-5-methyl-pyrrol-1-yl]phenyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(cc(c1)n2c(ccc2C)c3ccc(cc3)F)C4CC(CC(=O)O4)O
Canonical_SMILES	O[C@H]1CC(=O)O[C@@H](C1)c1cccc(c1)n1c(C)ccc1c1ccc(cc1)F
InChI	1/C22H20FNO3/c1-14-5-10-20(15-6-8-17(23)9-7-15)24(14)18-4-2-3-16(11-18)21-12-19(25)13-22(26)27-21/h2-11,19,21,25H,12-13H2,1H3
InChI_3D	1S/C22H20FNO3/c1-14-5-10-20(15-6-8-17(23)9-7-15)24(14)18-4-2-3-16(11-18)21-12-19(25)13-22(26)27-21/h2-11,19,21,25H,12-13H2,1H3/t19-,21+/m1/s1
AuxInfo	1/0/N:22,1,4,5,9,2,3,6,7,8,10,19,18,16,11,12,14,13,21,15,20,17,27,23,26,24,25/E:(6,7)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s8;;s2d3;s4d10;d5s10;s6d7;d8s11;d9;;s17;;s12s19;s18s19;s16;s13s15s16;d17;s17s20;s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s22;s22;s22;s26;/rC:1.3645,4.0568,0;-2.712,.8203,0;-2.1766,2.4706,0;.4962,4.553,0;1.366,3.0516,0;-3.6681,1.1305,0;-3.1327,2.7808,0;;1.0015,0,0;-.369,3.049,0;-1.9711,1.4919,0;-.3705,4.0542,0;.4993,2.5426,0;-3.8833,2.1124,0;-.3065,.9518,0;1.3133,.9518,0;-.9422,6.2639,0;-1.9328,6.4345,0;-2.2272,4.7247,0;-1.2366,4.5541,0;-2.5703,5.664,0;2.2648,1.2595,0;.5008,1.5426,0;-.3047,7.0344,0;-.5891,5.3229,0;-4.0832,4.7844,0;-4.8345,2.421,0;1.7967,4.3081,0;-2.6072,.3314,0;-1.8046,2.8048,0;.4954,5.053,0;1.8001,2.8036,0;-4.0386,.7947,0;-3.2354,3.2702,0;-.2944,-.4041,0;1.2949,-.4049,0;-.8024,2.7996,0;-2.3673,6.6819,0;-1.7641,6.9052,0;-2.2257,4.2247,0;-2.7194,4.6368,0;-1.4067,4.0839,0;-2.8936,6.0454,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-4.5169,5.0331,0;
Duplicates	CHEMBL105511
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105511.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105511.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105511.sdf