CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193188 (2535662)

Formula C₂₈H₃₀FNO₂S

MW 463.61

InChIKey UMQUGCOLGFQYKN-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 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.1

logP 7.0445

PSA 63.63

MR 133.88

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.4884

PM7_Total_Energy_ev -5263.90432

PM7_Electronic_Energy_ev -45708.68272

PM7_Dipole_Debye 5.06366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 484.55

PM7_COSMO_Volue_cubic_ang 573.97

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.509

PM7_Electronigativity_ev 4.509

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.469762026239067

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

SMILES c1ccc(cc1)SC2CCC(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)Sc1ccccc1

InChI 1/C28H30FNO2S/c1-20(31)30-17-16-21-10-11-25(19-28(21)22-6-5-7-23(29)18-22)32-24-12-14-27(15-13-24)33-26-8-3-2-4-9-26/h2-11,18-19,24,27H,12-17H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C28H30FNO2S/c1-20(31)30-17-16-21-10-11-25(19-28(21)22-6-5-7-23(29)18-22)32-24-12-14-27(15-13-24)33-26-8-3-2-4-9-26/h2-11,18-19,24,27H,12-17H2,1H3,(H,30,31)/t24-,27-

AuxInfo 1/1/N:26,1,2,3,4,5,8,9,10,6,7,20,21,22,23,27,28,12,11,19,15,13,17,24,16,18,25,14,32,29,30,31,33/E:(3,4)(8,9)(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s4;s2;d3;;;s5d12;s11s13;s6d14;s7d11;d8s12;d9s10;;;;s20;s21;s20s21;s22s23;s19;s15;s27;s19s28;d19;s16s24;s17;s18s25;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;7.1697,9.6825,0;6.3036,9.1825,0;2.188,8.7907,0;2.191,7.7855,0;7.1667,10.6877,0;-.8675,1.5027,0;.8675,1.5027,0;3.9259,7.7906,0;5.4317,10.6826,0;5.4347,9.6774,0;3.923,8.7958,0;3.054,9.2907,0;3.0599,7.2803,0;6.2977,11.1929,0;0,2.0104,0;3.9098,12.7933,0;.5649,5.2282,0;2.1964,4.638,0;.223,4.2829,0;1.8545,3.6927,0;1.5499,5.4009,0;.866,3.5104,0;3.9069,13.7933,0;3.0511,10.2907,0;3.0482,11.2907,0;3.0452,12.2907,0;4.7773,12.2958,0;3.0629,6.2804,0;6.2948,12.1929,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.6031,9.4332,0;6.3051,8.6825,0;1.7546,9.0401,0;1.7579,7.5355,0;7.5997,10.9377,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3604,7.5431,0;4.9973,10.9301,0;.5649,5.7282,0;.0724,5.3145,0;2.6302,4.3893,0;2.5163,5.0223,0;-.21,4.5329,0;-.0992,3.9005,0;1.8574,3.1927,0;2.3472,3.6078,0;1.3784,5.8706,0;1.0389,3.0412,0;4.4069,13.7947,0;3.4069,13.7918,0;3.9054,14.2933,0;3.5511,10.2922,0;2.5511,10.2893,0;3.5482,11.2922,0;2.5482,11.2893,0;2.6115,12.5395,0;

Duplicates CHEMBL5193188;CHEMBL5195194

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193188.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193188.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193188.sdf

Formula	C₂₈H₃₀FNO₂S
MW	463.61
InChIKey	UMQUGCOLGFQYKN-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	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.1
logP	7.0445
PSA	63.63
MR	133.88
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.4884
PM7_Total_Energy_ev	-5263.90432
PM7_Electronic_Energy_ev	-45708.68272
PM7_Dipole_Debye	5.06366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	484.55
PM7_COSMO_Volue_cubic_ang	573.97
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.509
PM7_Electronigativity_ev	4.509
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.469762026239067
OPENEYE_Name	~{N}-[2-[2-(3-fluorophenyl)-4-(4-phenylsulfanylcyclohexoxy)phenyl]ethyl]acetamide
SMILES	c1ccc(cc1)SC2CCC(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)Sc1ccccc1
InChI	1/C28H30FNO2S/c1-20(31)30-17-16-21-10-11-25(19-28(21)22-6-5-7-23(29)18-22)32-24-12-14-27(15-13-24)33-26-8-3-2-4-9-26/h2-11,18-19,24,27H,12-17H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C28H30FNO2S/c1-20(31)30-17-16-21-10-11-25(19-28(21)22-6-5-7-23(29)18-22)32-24-12-14-27(15-13-24)33-26-8-3-2-4-9-26/h2-11,18-19,24,27H,12-17H2,1H3,(H,30,31)/t24-,27-
AuxInfo	1/1/N:26,1,2,3,4,5,8,9,10,6,7,20,21,22,23,27,28,12,11,19,15,13,17,24,16,18,25,14,32,29,30,31,33/E:(3,4)(8,9)(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s4;s2;d3;;;s5d12;s11s13;s6d14;s7d11;d8s12;d9s10;;;;s20;s21;s20s21;s22s23;s19;s15;s27;s19s28;d19;s16s24;s17;s18s25;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;7.1697,9.6825,0;6.3036,9.1825,0;2.188,8.7907,0;2.191,7.7855,0;7.1667,10.6877,0;-.8675,1.5027,0;.8675,1.5027,0;3.9259,7.7906,0;5.4317,10.6826,0;5.4347,9.6774,0;3.923,8.7958,0;3.054,9.2907,0;3.0599,7.2803,0;6.2977,11.1929,0;0,2.0104,0;3.9098,12.7933,0;.5649,5.2282,0;2.1964,4.638,0;.223,4.2829,0;1.8545,3.6927,0;1.5499,5.4009,0;.866,3.5104,0;3.9069,13.7933,0;3.0511,10.2907,0;3.0482,11.2907,0;3.0452,12.2907,0;4.7773,12.2958,0;3.0629,6.2804,0;6.2948,12.1929,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.6031,9.4332,0;6.3051,8.6825,0;1.7546,9.0401,0;1.7579,7.5355,0;7.5997,10.9377,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3604,7.5431,0;4.9973,10.9301,0;.5649,5.7282,0;.0724,5.3145,0;2.6302,4.3893,0;2.5163,5.0223,0;-.21,4.5329,0;-.0992,3.9005,0;1.8574,3.1927,0;2.3472,3.6078,0;1.3784,5.8706,0;1.0389,3.0412,0;4.4069,13.7947,0;3.4069,13.7918,0;3.9054,14.2933,0;3.5511,10.2922,0;2.5511,10.2893,0;3.5482,11.2922,0;2.5482,11.2893,0;2.6115,12.5395,0;
Duplicates	CHEMBL5193188;CHEMBL5195194
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193188.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193188.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193188.sdf