CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186182 (2528007)

Formula C₂₈H₃₀FNO₃

MW 447.55

InChIKey BMZPEURNPCZNPS-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 6.3312

PSA 47.56

MR 128.651

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.52437

PM7_Total_Energy_ev -5382.07611

PM7_Electronic_Energy_ev -46655.40621

PM7_Dipole_Debye 2.26591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 474.41

PM7_COSMO_Volue_cubic_ang 553.91

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 2.3183526231017026

OPENEYE_Name ~{N}-[2-[2-(3-fluorophenyl)-4-(4-phenoxycyclohexoxy)phenyl]ethyl]acetamide

SMILES c1ccc(cc1)OC2CCC(CC2)Oc3ccc(c(c3)c4cccc(c4)F)CCNC(=O)C

Canonical_SMILES CC(=O)NCCc1ccc(cc1c1cccc(c1)F)O[C@@H]1CC[C@@H](CC1)Oc1ccccc1

InChI 1/C28H30FNO3/c1-20(31)30-17-16-21-10-11-27(19-28(21)22-6-5-7-23(29)18-22)33-26-14-12-25(13-15-26)32-24-8-3-2-4-9-24/h2-11,18-19,25-26H,12-17H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C28H30FNO3/c1-20(31)30-17-16-21-10-11-27(19-28(21)22-6-5-7-23(29)18-22)33-26-14-12-25(13-15-26)32-24-8-3-2-4-9-24/h2-11,18-19,25-26H,12-17H2,1H3,(H,30,31)/t25-,26+

AuxInfo 1/1/N:26,1,2,3,4,5,10,7,8,6,9,20,21,22,23,27,28,12,11,19,15,13,18,16,24,25,17,14,33,29,30,31,32/E:(3,4)(8,9)(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;;;s5d12;s11s13;s6d14;d7s8;s9d11;d10s12;;;;s20;s21;s20s21;s22s23;s19;s15;s27;s19s28;d19;s16s24;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.8498,10.0224,0;-6.9808,9.5275,0;-2.863,9.1599,0;-.8675,1.5027,0;.8675,1.5027,0;-2.86,8.1547,0;-7.8527,11.0276,0;-4.595,8.1496,0;-6.1177,11.0327,0;-6.1148,10.0275,0;-4.5979,9.1548,0;-3.7319,9.6548,0;0,2.0104,0;-3.726,7.6444,0;-6.9867,11.5379,0;-4.6082,13.1523,0;-2.501,4.0552,0;-.8713,4.6502,0;-2.8458,4.9995,0;-1.216,5.5945,0;-1.5155,3.8854,0;-2.205,5.7739,0;-4.6111,14.1523,0;-3.7348,10.6548,0;-3.7378,11.6548,0;-3.7407,12.6548,0;-5.4728,12.6497,0;0,3.0104,0;-3.7231,6.6444,0;-6.9897,12.5379,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2817,9.7705,0;-6.9794,9.0275,0;-2.431,9.4118,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4255,7.9072,0;-8.2872,11.2751,0;-5.028,7.8996,0;-5.6847,11.2827,0;-2.4996,3.5552,0;-2.9933,3.9675,0;-.4382,4.9002,0;-.5502,4.2669,0;-3.278,4.7482,0;-3.169,5.3809,0;-1.2145,6.0945,0;-.7235,5.6808,0;-1.6856,3.4152,0;-2.0335,6.2436,0;-5.1111,14.1508,0;-4.1111,14.1537,0;-4.6126,14.6523,0;-4.2348,10.6534,0;-3.2348,10.6563,0;-4.2378,11.6534,0;-3.2378,11.6563,0;-3.3084,12.9061,0;

Duplicates CHEMBL5186182;CHEMBL5189100

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186182.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186182.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186182.sdf

Formula	C₂₈H₃₀FNO₃
MW	447.55
InChIKey	BMZPEURNPCZNPS-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	6.3312
PSA	47.56
MR	128.651
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.52437
PM7_Total_Energy_ev	-5382.07611
PM7_Electronic_Energy_ev	-46655.40621
PM7_Dipole_Debye	2.26591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	474.41
PM7_COSMO_Volue_cubic_ang	553.91
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	2.3183526231017026
OPENEYE_Name	~{N}-[2-[2-(3-fluorophenyl)-4-(4-phenoxycyclohexoxy)phenyl]ethyl]acetamide
SMILES	c1ccc(cc1)OC2CCC(CC2)Oc3ccc(c(c3)c4cccc(c4)F)CCNC(=O)C
Canonical_SMILES	CC(=O)NCCc1ccc(cc1c1cccc(c1)F)O[C@@H]1CC[C@@H](CC1)Oc1ccccc1
InChI	1/C28H30FNO3/c1-20(31)30-17-16-21-10-11-27(19-28(21)22-6-5-7-23(29)18-22)33-26-14-12-25(13-15-26)32-24-8-3-2-4-9-24/h2-11,18-19,25-26H,12-17H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C28H30FNO3/c1-20(31)30-17-16-21-10-11-27(19-28(21)22-6-5-7-23(29)18-22)33-26-14-12-25(13-15-26)32-24-8-3-2-4-9-24/h2-11,18-19,25-26H,12-17H2,1H3,(H,30,31)/t25-,26+
AuxInfo	1/1/N:26,1,2,3,4,5,10,7,8,6,9,20,21,22,23,27,28,12,11,19,15,13,18,16,24,25,17,14,33,29,30,31,32/E:(3,4)(8,9)(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;;;s5d12;s11s13;s6d14;d7s8;s9d11;d10s12;;;;s20;s21;s20s21;s22s23;s19;s15;s27;s19s28;d19;s16s24;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.8498,10.0224,0;-6.9808,9.5275,0;-2.863,9.1599,0;-.8675,1.5027,0;.8675,1.5027,0;-2.86,8.1547,0;-7.8527,11.0276,0;-4.595,8.1496,0;-6.1177,11.0327,0;-6.1148,10.0275,0;-4.5979,9.1548,0;-3.7319,9.6548,0;0,2.0104,0;-3.726,7.6444,0;-6.9867,11.5379,0;-4.6082,13.1523,0;-2.501,4.0552,0;-.8713,4.6502,0;-2.8458,4.9995,0;-1.216,5.5945,0;-1.5155,3.8854,0;-2.205,5.7739,0;-4.6111,14.1523,0;-3.7348,10.6548,0;-3.7378,11.6548,0;-3.7407,12.6548,0;-5.4728,12.6497,0;0,3.0104,0;-3.7231,6.6444,0;-6.9897,12.5379,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2817,9.7705,0;-6.9794,9.0275,0;-2.431,9.4118,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4255,7.9072,0;-8.2872,11.2751,0;-5.028,7.8996,0;-5.6847,11.2827,0;-2.4996,3.5552,0;-2.9933,3.9675,0;-.4382,4.9002,0;-.5502,4.2669,0;-3.278,4.7482,0;-3.169,5.3809,0;-1.2145,6.0945,0;-.7235,5.6808,0;-1.6856,3.4152,0;-2.0335,6.2436,0;-5.1111,14.1508,0;-4.1111,14.1537,0;-4.6126,14.6523,0;-4.2348,10.6534,0;-3.2348,10.6563,0;-4.2378,11.6534,0;-3.2378,11.6563,0;-3.3084,12.9061,0;
Duplicates	CHEMBL5186182;CHEMBL5189100
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186182.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186182.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186182.sdf