CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186043_p7 (2527864)

Formula C₂₇H₃₂FN₂O₃

MW 451.56

InChIKey RSRIYMGPCMRJBW-OIQAIGEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 14

Unbranched_Chain 7

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 1

XLogP3 0

XLogP 5.91

logP 4.9002

PSA 75.17

MR 129.38

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.20187

PM7_Total_Energy_ev -5464.49812

PM7_Electronic_Energy_ev -44301.75038

PM7_Dipole_Debye 13.16208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.014

PM7_LUMO_Energy_ev -3.758

PM7_COSMO_Area_square_ang 507.17

PM7_COSMO_Volue_cubic_ang 567.41

PM7_Electron_Affinity_ev 3.758

PM7_Ionization_Energy_ev 11.014

PM7_Energy_Gap_ev 7.256

PM7_Global_Hardness_ev 3.628

PM7_Global_Softness_ev 0.2756339581036384

PM7_Chemical_Potential_ev -7.386

PM7_Electronigativity_ev 7.386

PM7_Back_Donation_Energy_ev -0.907

PM7_Electrophilicity_ev 7.518329106945976

OPENEYE_Name [2-fluoro-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[6-(hydroxyamino)-6-oxo-hexyl]ammonium

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

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

InChI 1/C27H31FN2O3/c1-20-23(11-8-12-25(20)21-9-4-2-5-10-21)19-33-24-15-14-22(26(28)17-24)18-29-16-7-3-6-13-27(31)30-32/h2,4-5,8-12,14-15,17,29,32H,3,6-7,13,16,18-19H2,1H3,(H,30,31)/p+1/fC27H32FN2O3/h29-30H/q+1

InChI_3D 1S/C27H31FN2O3/c1-20-23(11-8-12-25(20)21-9-4-2-5-10-21)19-33-24-15-14-22(26(28)17-24)18-29-16-7-3-6-13-27(31)30-32/h2,4-5,8-12,14-15,17,29,32H,3,6-7,13,16,18-19H2,1H3,(H,30,31)/p+1

AuxInfo 1/1/N:20,1,25,2,3,24,26,4,5,6,8,7,23,9,10,27,11,21,22,16,12,15,14,17,13,18,19,33,29,28,30,31,32/E:(4,5)(9,10)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;d5s6;s7s12;d8;s9;d13s14;s10d11;s11d15;;s16;s15;s14;s19;s23;s24;s25;s26;s19;s21s27;d19;s28;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;s25;s26;s26;s27;s27;s28;s29;s31;s29;/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;2.5593,17.2808,0;1.7395,3.763,0;2.5698,10.2808,0;1.7261,5.7706,0;2.5608,16.2808,0;2.5623,15.2808,0;2.5638,14.2808,0;2.5653,13.2808,0;2.5668,12.2808,0;3.4246,17.7821,0;2.5683,11.2808,0;1.6926,17.7795,0;3.4231,18.7821,0;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;2.0608,16.2801,0;3.0608,16.2816,0;2.0623,15.2801,0;3.0623,15.2816,0;2.0638,14.2801,0;3.0638,14.2816,0;2.0653,13.2801,0;3.0653,13.2816,0;2.0668,12.2801,0;3.0668,12.2816,0;3.858,17.5328,0;3.0683,11.2816,0;3.8557,19.0328,0;2.0683,11.2801,0;

Duplicates CHEMBL5186043_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186043_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186043_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186043_p7.sdf

Formula	C₂₇H₃₂FN₂O₃
MW	451.56
InChIKey	RSRIYMGPCMRJBW-OIQAIGEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	14
Unbranched_Chain	7
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	1
XLogP3	0
XLogP	5.91
logP	4.9002
PSA	75.17
MR	129.38
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.20187
PM7_Total_Energy_ev	-5464.49812
PM7_Electronic_Energy_ev	-44301.75038
PM7_Dipole_Debye	13.16208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.014
PM7_LUMO_Energy_ev	-3.758
PM7_COSMO_Area_square_ang	507.17
PM7_COSMO_Volue_cubic_ang	567.41
PM7_Electron_Affinity_ev	3.758
PM7_Ionization_Energy_ev	11.014
PM7_Energy_Gap_ev	7.256
PM7_Global_Hardness_ev	3.628
PM7_Global_Softness_ev	0.2756339581036384
PM7_Chemical_Potential_ev	-7.386
PM7_Electronigativity_ev	7.386
PM7_Back_Donation_Energy_ev	-0.907
PM7_Electrophilicity_ev	7.518329106945976
OPENEYE_Name	[2-fluoro-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[6-(hydroxyamino)-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)F)C[NH2+]CCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCC[NH2+]Cc1ccc(cc1F)OCc1cccc(c1C)c1ccccc1
InChI	1/C27H31FN2O3/c1-20-23(11-8-12-25(20)21-9-4-2-5-10-21)19-33-24-15-14-22(26(28)17-24)18-29-16-7-3-6-13-27(31)30-32/h2,4-5,8-12,14-15,17,29,32H,3,6-7,13,16,18-19H2,1H3,(H,30,31)/p+1/fC27H32FN2O3/h29-30H/q+1
InChI_3D	1S/C27H31FN2O3/c1-20-23(11-8-12-25(20)21-9-4-2-5-10-21)19-33-24-15-14-22(26(28)17-24)18-29-16-7-3-6-13-27(31)30-32/h2,4-5,8-12,14-15,17,29,32H,3,6-7,13,16,18-19H2,1H3,(H,30,31)/p+1
AuxInfo	1/1/N:20,1,25,2,3,24,26,4,5,6,8,7,23,9,10,27,11,21,22,16,12,15,14,17,13,18,19,33,29,28,30,31,32/E:(4,5)(9,10)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;d5s6;s7s12;d8;s9;d13s14;s10d11;s11d15;;s16;s15;s14;s19;s23;s24;s25;s26;s19;s21s27;d19;s28;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;s25;s26;s26;s27;s27;s28;s29;s31;s29;/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;2.5593,17.2808,0;1.7395,3.763,0;2.5698,10.2808,0;1.7261,5.7706,0;2.5608,16.2808,0;2.5623,15.2808,0;2.5638,14.2808,0;2.5653,13.2808,0;2.5668,12.2808,0;3.4246,17.7821,0;2.5683,11.2808,0;1.6926,17.7795,0;3.4231,18.7821,0;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;2.0608,16.2801,0;3.0608,16.2816,0;2.0623,15.2801,0;3.0623,15.2816,0;2.0638,14.2801,0;3.0638,14.2816,0;2.0653,13.2801,0;3.0653,13.2816,0;2.0668,12.2801,0;3.0668,12.2816,0;3.858,17.5328,0;3.0683,11.2816,0;3.8557,19.0328,0;2.0683,11.2801,0;
Duplicates	CHEMBL5186043_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186043_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186043_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186043_p7.sdf