CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190794 (2533055)

Formula C₂₉H₃₂FNO₂S

MW 477.64

InChIKey LOEWYDPWEZEHJM-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

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 7.16

logP 7.1856

PSA 63.63

MR 139.523

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.21432

PM7_Total_Energy_ev -5413.75043

PM7_Electronic_Energy_ev -49116.62525

PM7_Dipole_Debye 3.6616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.16

PM7_COSMO_Area_square_ang 503.71

PM7_COSMO_Volue_cubic_ang 593.41

PM7_Electron_Affinity_ev 0.16

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 2.2625483448440105

OPENEYE_Name ~{N}-[2-[4-[(1~{S},3~{R})-3-benzylsulfanylcyclohexoxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide

SMILES c1ccc(cc1)CSC2CCCC(C2)Oc3ccc(c(c3)c4cccc(c4)F)CCNC(=O)C

Canonical_SMILES CC(=O)NCCc1ccc(cc1c1cccc(c1)F)O[C@H]1CCC[C@H](C1)SCc1ccccc1

InChI 1/C29H32FNO2S/c1-21(32)31-16-15-23-13-14-27(19-29(23)24-9-5-10-25(30)17-24)33-26-11-6-12-28(18-26)34-20-22-7-3-2-4-8-22/h2-5,7-10,13-14,17,19,26,28H,6,11-12,15-16,18,20H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C29H32FNO2S/c1-21(32)31-16-15-23-13-14-27(19-29(23)24-9-5-10-25(30)17-24)33-26-11-6-12-28(18-26)34-20-22-7-3-2-4-8-22/h2-5,7-10,13-14,17,19,26,28H,6,11-12,15-16,18,20H2,1H3,(H,31,32)/t26-,28+/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,20,6,7,5,10,21,22,8,9,27,29,12,23,11,28,19,15,16,13,18,24,17,25,14,33,30,31,32,34/E:(3,4)(7,8)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;d8;s4;;;s5d12;s11s13;d6s7;s8d14;s9d11;d10s12;;;s20;s20;;s21s23;s22s23;s19;s16;s15;s27;s19s29;d19;s17s24;s18;s25s28;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;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;5.3085,11.758,0;4.4424,11.2579,0;-.8675,1.5027,0;.8675,1.5027,0;.3268,10.8661,0;.3297,9.861,0;5.3055,12.7632,0;2.0647,9.866,0;3.5705,12.7581,0;3.5735,11.7529,0;2.0618,10.8712,0;0,2.0104,0;1.1928,11.3662,0;1.1987,9.3558,0;4.4365,13.2683,0;2.0486,14.8687,0;-1.6382,6.3585,0;-1.2953,7.2979,0;-.9906,5.5898,0;.3363,6.7076,0;-.3113,7.4764,0;0,5.7604,0;2.0456,15.8687,0;1.1899,12.3662,0;0,3.0104,0;1.187,13.3662,0;1.184,14.3662,0;2.9161,14.3713,0;1.2017,8.3558,0;4.4336,14.2683,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.7419,11.5086,0;4.4439,10.7579,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1066,11.1155,0;-.1033,9.611,0;5.7385,13.0132,0;2.4992,9.6186,0;3.136,13.0055,0;-2.0712,6.6085,0;-1.9592,5.9752,0;-1.2968,7.7979,0;-1.7878,7.3842,0;-1.4236,5.3398,0;-.8205,5.1196,0;.7708,6.4602,0;.6562,7.0919,0;-.4841,7.9455,0;.4927,5.6755,0;2.5456,15.8702,0;1.5456,15.8672,0;2.0442,16.3687,0;1.6899,12.3677,0;.6899,12.3647,0;.5,3.0104,0;-.5,3.0104,0;1.687,13.3677,0;.687,13.3647,0;.7503,14.6149,0;

Duplicates CHEMBL5190794;CHEMBL5197261

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190794.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190794.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190794.sdf

Formula	C₂₉H₃₂FNO₂S
MW	477.64
InChIKey	LOEWYDPWEZEHJM-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
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	7.16
logP	7.1856
PSA	63.63
MR	139.523
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.21432
PM7_Total_Energy_ev	-5413.75043
PM7_Electronic_Energy_ev	-49116.62525
PM7_Dipole_Debye	3.6616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.16
PM7_COSMO_Area_square_ang	503.71
PM7_COSMO_Volue_cubic_ang	593.41
PM7_Electron_Affinity_ev	0.16
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	2.2625483448440105
OPENEYE_Name	~{N}-[2-[4-[(1~{S},3~{R})-3-benzylsulfanylcyclohexoxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
SMILES	c1ccc(cc1)CSC2CCCC(C2)Oc3ccc(c(c3)c4cccc(c4)F)CCNC(=O)C
Canonical_SMILES	CC(=O)NCCc1ccc(cc1c1cccc(c1)F)O[C@H]1CCC[C@H](C1)SCc1ccccc1
InChI	1/C29H32FNO2S/c1-21(32)31-16-15-23-13-14-27(19-29(23)24-9-5-10-25(30)17-24)33-26-11-6-12-28(18-26)34-20-22-7-3-2-4-8-22/h2-5,7-10,13-14,17,19,26,28H,6,11-12,15-16,18,20H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C29H32FNO2S/c1-21(32)31-16-15-23-13-14-27(19-29(23)24-9-5-10-25(30)17-24)33-26-11-6-12-28(18-26)34-20-22-7-3-2-4-8-22/h2-5,7-10,13-14,17,19,26,28H,6,11-12,15-16,18,20H2,1H3,(H,31,32)/t26-,28+/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,20,6,7,5,10,21,22,8,9,27,29,12,23,11,28,19,15,16,13,18,24,17,25,14,33,30,31,32,34/E:(3,4)(7,8)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;d8;s4;;;s5d12;s11s13;d6s7;s8d14;s9d11;d10s12;;;s20;s20;;s21s23;s22s23;s19;s16;s15;s27;s19s29;d19;s17s24;s18;s25s28;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;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;5.3085,11.758,0;4.4424,11.2579,0;-.8675,1.5027,0;.8675,1.5027,0;.3268,10.8661,0;.3297,9.861,0;5.3055,12.7632,0;2.0647,9.866,0;3.5705,12.7581,0;3.5735,11.7529,0;2.0618,10.8712,0;0,2.0104,0;1.1928,11.3662,0;1.1987,9.3558,0;4.4365,13.2683,0;2.0486,14.8687,0;-1.6382,6.3585,0;-1.2953,7.2979,0;-.9906,5.5898,0;.3363,6.7076,0;-.3113,7.4764,0;0,5.7604,0;2.0456,15.8687,0;1.1899,12.3662,0;0,3.0104,0;1.187,13.3662,0;1.184,14.3662,0;2.9161,14.3713,0;1.2017,8.3558,0;4.4336,14.2683,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.7419,11.5086,0;4.4439,10.7579,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1066,11.1155,0;-.1033,9.611,0;5.7385,13.0132,0;2.4992,9.6186,0;3.136,13.0055,0;-2.0712,6.6085,0;-1.9592,5.9752,0;-1.2968,7.7979,0;-1.7878,7.3842,0;-1.4236,5.3398,0;-.8205,5.1196,0;.7708,6.4602,0;.6562,7.0919,0;-.4841,7.9455,0;.4927,5.6755,0;2.5456,15.8702,0;1.5456,15.8672,0;2.0442,16.3687,0;1.6899,12.3677,0;.6899,12.3647,0;.5,3.0104,0;-.5,3.0104,0;1.687,13.3677,0;.687,13.3647,0;.7503,14.6149,0;
Duplicates	CHEMBL5190794;CHEMBL5197261
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190794.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190794.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190794.sdf