CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190542_p7 (2532782)

Formula C₂₄H₂₆FN₂O₃

MW 409.48

InChIKey LNEDQAWTOMOVLK-FMXSKJGJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 3.7299

PSA 75.17

MR 114.959

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.2843

PM7_Total_Energy_ev -5014.40577

PM7_Electronic_Energy_ev -38633.79068

PM7_Dipole_Debye 16.54044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.051

PM7_LUMO_Energy_ev -3.94

PM7_COSMO_Area_square_ang 449.13

PM7_COSMO_Volue_cubic_ang 500.98

PM7_Electron_Affinity_ev 3.94

PM7_Ionization_Energy_ev 11.051

PM7_Energy_Gap_ev 7.111

PM7_Global_Hardness_ev 3.5555

PM7_Global_Softness_ev 0.28125439459991564

PM7_Chemical_Potential_ev -7.4955

PM7_Electronigativity_ev 7.4955

PM7_Back_Donation_Energy_ev -0.888875

PM7_Electrophilicity_ev 7.900790360005625

OPENEYE_Name [2-fluoro-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[3-(hydroxyamino)-3-oxo-propyl]ammonium

SMILES c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)F)C[NH2+]CCC(=O)NO

Canonical_SMILES ONC(=O)CC[NH2+]Cc1ccc(cc1F)OCc1cccc(c1C)c1ccccc1

InChI 1/C24H25FN2O3/c1-17-20(8-5-9-22(17)18-6-3-2-4-7-18)16-30-21-11-10-19(23(25)14-21)15-26-13-12-24(28)27-29/h2-11,14,26,29H,12-13,15-16H2,1H3,(H,27,28)/p+1/fC24H26FN2O3/h26-27H/q+1

InChI_3D 1S/C24H25FN2O3/c1-17-20(8-5-9-22(17)18-6-3-2-4-7-18)16-30-21-11-10-19(23(25)14-21)15-26-13-12-24(28)27-29/h2-11,14,26,29H,12-13,15-16H2,1H3,(H,27,28)/p+1

AuxInfo 1/1/N:20,1,2,3,4,5,6,8,7,9,10,23,24,11,21,22,16,12,15,14,17,13,18,19,30,26,25,27,28,29/E:(3,4)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;d5s6;s7s12;d8;s9;d13s14;s10d11;s11d15;;s16;s15;s14;s19;s23;s19;s21s24;d19;s25;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;3.4441,8.7821,0;3.4456,7.7821,0;1.7105,7.7744,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;2.5713,9.2808,0;.872,4.2604,0;2.5833,7.2757,0;1.7001,8.7795,0;2.5638,14.2808,0;1.7395,3.763,0;2.5698,10.2808,0;1.7261,5.7706,0;2.5653,13.2808,0;2.5668,12.2808,0;3.4291,14.7821,0;2.5683,11.2808,0;1.6971,14.7795,0;3.4276,15.7821,0;2.5892,6.2757,0;.8319,9.2756,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;3.8763,9.0334,0;3.8798,7.534,0;1.2794,7.5212,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;3.0698,10.2816,0;2.0698,10.2801,0;1.9787,5.3391,0;1.4736,6.2021,0;2.0653,13.2801,0;3.0653,13.2816,0;2.0668,12.2801,0;3.0668,12.2816,0;3.8625,14.5328,0;3.0683,11.2816,0;3.8602,16.0328,0;2.0683,11.2801,0;

Duplicates CHEMBL5190542_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190542_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190542_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190542_p7.sdf

Formula	C₂₄H₂₆FN₂O₃
MW	409.48
InChIKey	LNEDQAWTOMOVLK-FMXSKJGJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	3.7299
PSA	75.17
MR	114.959
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.2843
PM7_Total_Energy_ev	-5014.40577
PM7_Electronic_Energy_ev	-38633.79068
PM7_Dipole_Debye	16.54044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.051
PM7_LUMO_Energy_ev	-3.94
PM7_COSMO_Area_square_ang	449.13
PM7_COSMO_Volue_cubic_ang	500.98
PM7_Electron_Affinity_ev	3.94
PM7_Ionization_Energy_ev	11.051
PM7_Energy_Gap_ev	7.111
PM7_Global_Hardness_ev	3.5555
PM7_Global_Softness_ev	0.28125439459991564
PM7_Chemical_Potential_ev	-7.4955
PM7_Electronigativity_ev	7.4955
PM7_Back_Donation_Energy_ev	-0.888875
PM7_Electrophilicity_ev	7.900790360005625
OPENEYE_Name	[2-fluoro-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[3-(hydroxyamino)-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)F)C[NH2+]CCC(=O)NO
Canonical_SMILES	ONC(=O)CC[NH2+]Cc1ccc(cc1F)OCc1cccc(c1C)c1ccccc1
InChI	1/C24H25FN2O3/c1-17-20(8-5-9-22(17)18-6-3-2-4-7-18)16-30-21-11-10-19(23(25)14-21)15-26-13-12-24(28)27-29/h2-11,14,26,29H,12-13,15-16H2,1H3,(H,27,28)/p+1/fC24H26FN2O3/h26-27H/q+1
InChI_3D	1S/C24H25FN2O3/c1-17-20(8-5-9-22(17)18-6-3-2-4-7-18)16-30-21-11-10-19(23(25)14-21)15-26-13-12-24(28)27-29/h2-11,14,26,29H,12-13,15-16H2,1H3,(H,27,28)/p+1
AuxInfo	1/1/N:20,1,2,3,4,5,6,8,7,9,10,23,24,11,21,22,16,12,15,14,17,13,18,19,30,26,25,27,28,29/E:(3,4)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;d5s6;s7s12;d8;s9;d13s14;s10d11;s11d15;;s16;s15;s14;s19;s23;s19;s21s24;d19;s25;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;3.4441,8.7821,0;3.4456,7.7821,0;1.7105,7.7744,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;2.5713,9.2808,0;.872,4.2604,0;2.5833,7.2757,0;1.7001,8.7795,0;2.5638,14.2808,0;1.7395,3.763,0;2.5698,10.2808,0;1.7261,5.7706,0;2.5653,13.2808,0;2.5668,12.2808,0;3.4291,14.7821,0;2.5683,11.2808,0;1.6971,14.7795,0;3.4276,15.7821,0;2.5892,6.2757,0;.8319,9.2756,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;3.8763,9.0334,0;3.8798,7.534,0;1.2794,7.5212,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;3.0698,10.2816,0;2.0698,10.2801,0;1.9787,5.3391,0;1.4736,6.2021,0;2.0653,13.2801,0;3.0653,13.2816,0;2.0668,12.2801,0;3.0668,12.2816,0;3.8625,14.5328,0;3.0683,11.2816,0;3.8602,16.0328,0;2.0683,11.2801,0;
Duplicates	CHEMBL5190542_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190542_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190542_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190542_p7.sdf