CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193807 (2536356)

Formula C₃₀H₃₃FN₂O₅S

MW 552.66

InChIKey PMWAUQGMHPAEJN-SWQYCRJUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.05

logP 6.4836

PSA 124.18

MR 152.97

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.13612

PM7_Total_Energy_ev -6623.14294

PM7_Electronic_Energy_ev -62949.76757

PM7_Dipole_Debye 2.91527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 528.06

PM7_COSMO_Volue_cubic_ang 665.57

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -5.101

PM7_Electronigativity_ev 5.101

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 3.1402608013516775

OPENEYE_Name 4-[(1~{S})-1-[[6-~{tert}-butoxycarbonyl-2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyridine-3-carbonyl]amino]ethyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C(C)NC(=O)c2c3c(sc2CCc4ccc(cc4)F)CN(CC3)C(=O)OC(C)(C)C

Canonical_SMILES Fc1ccc(cc1)CCc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCN(C2)C(=O)OC(C)(C)C

InChI 1/C30H33FN2O5S/c1-18(20-8-10-21(11-9-20)28(35)36)32-27(34)26-23-15-16-33(29(37)38-30(2,3)4)17-25(23)39-24(26)14-7-19-5-12-22(31)13-6-19/h5-6,8-13,18H,7,14-17H2,1-4H3,(H,32,34)(H,35,36)/f/h32,35H

InChI_3D 1S/C30H33FN2O5S/c1-18(20-8-10-21(11-9-20)28(35)36)32-27(34)26-23-15-16-33(29(37)38-30(2,3)4)17-25(23)39-24(26)14-7-19-5-12-22(31)13-6-19/h5-6,8-13,18H,7,14-17H2,1-4H3,(H,32,34)(H,35,36)/t18-/m0/s1

AuxInfo 1/1/N:23,24,25,26,5,6,27,3,4,1,2,7,8,28,20,22,21,29,12,13,9,14,11,16,15,10,17,18,19,30,38,32,31,33,34,36,35,37,39/E:(2,3,4)(5,6)(8,9)(10,11)(12,13)(35,36)/F:23,24,25,26,5,6,27,3,4,1,2,7,8,28,20,22,21,29,12,13,9,14,11,16,15,10,17,18,19,30,38,32,31,33,36,34,35,37,39/E:(2,3,4)(5,6)(8,9)(10,11)(12,13)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s3d4;s7d8;d11;d10;s10;s9;;s11;s15;s20;;;;;s12;s16s27;s13s23;s24s25s26;s19s21s22;s17s29;d17;d18;d19;s18;s19s30;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s36;/rC:4.473,-5.7939,0;6.1231,-5.2578,0;4.1624,-4.8379,0;5.8125,-4.3018,0;6.7832,1.37,0;6.7834,-.365,0;7.7884,1.3701,0;7.7886,-.3649,0;5.4517,-5.999,0;2.6938,-.3125,0;1.736,-.0012,0;6.2858,.5025,0;4.8306,-4.087,0;8.2962,.5026,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;5.7607,-6.9501,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;;5.241,-2.1136,0;-2.6054,3.4981,0;-2.2354,2.1332,0;-1.2405,3.8682,0;5.2858,.5024,0;4.2858,.5024,0;4.2899,-2.4226,0;-1.738,3.0007,0;0,1.0058,0;3.9809,-1.4715,0;2.3336,-2.0067,0;5.0915,-7.6932,0;-1.732,1.0007,0;6.7388,-7.158,0;-.8705,2.5032,0;9.2962,.5026,0;2.6938,1.3169,0;4.1389,-6.1659,0;6.612,-5.3625,0;3.673,-4.7353,0;6.1482,-3.9312,0;6.5326,1.8026,0;6.5327,-.7977,0;8.0371,1.8038,0;8.0373,-.7987,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;5.0865,-1.6381,0;5.3954,-2.5892,0;5.7165,-1.9591,0;-2.3567,3.9319,0;-2.8542,3.0644,0;-3.0392,3.7468,0;-2.6691,2.3819,0;-1.8016,1.8845,0;-2.4841,1.6994,0;-.8068,3.6195,0;-1.6743,4.1169,0;-.9918,4.3019,0;5.2858,.0024,0;5.2858,1.0024,0;4.2858,1.0024,0;4.2858,.0024,0;3.8143,-2.5771,0;4.3155,-1.1,0;6.8933,-7.6336,0;

Duplicates CHEMBL5193807

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193807.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193807.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193807.sdf

Formula	C₃₀H₃₃FN₂O₅S
MW	552.66
InChIKey	PMWAUQGMHPAEJN-SWQYCRJUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.05
logP	6.4836
PSA	124.18
MR	152.97
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.13612
PM7_Total_Energy_ev	-6623.14294
PM7_Electronic_Energy_ev	-62949.76757
PM7_Dipole_Debye	2.91527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	528.06
PM7_COSMO_Volue_cubic_ang	665.57
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-5.101
PM7_Electronigativity_ev	5.101
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	3.1402608013516775
OPENEYE_Name	4-[(1~{S})-1-[[6-~{tert}-butoxycarbonyl-2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C(C)NC(=O)c2c3c(sc2CCc4ccc(cc4)F)CN(CC3)C(=O)OC(C)(C)C
Canonical_SMILES	Fc1ccc(cc1)CCc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCN(C2)C(=O)OC(C)(C)C
InChI	1/C30H33FN2O5S/c1-18(20-8-10-21(11-9-20)28(35)36)32-27(34)26-23-15-16-33(29(37)38-30(2,3)4)17-25(23)39-24(26)14-7-19-5-12-22(31)13-6-19/h5-6,8-13,18H,7,14-17H2,1-4H3,(H,32,34)(H,35,36)/f/h32,35H
InChI_3D	1S/C30H33FN2O5S/c1-18(20-8-10-21(11-9-20)28(35)36)32-27(34)26-23-15-16-33(29(37)38-30(2,3)4)17-25(23)39-24(26)14-7-19-5-12-22(31)13-6-19/h5-6,8-13,18H,7,14-17H2,1-4H3,(H,32,34)(H,35,36)/t18-/m0/s1
AuxInfo	1/1/N:23,24,25,26,5,6,27,3,4,1,2,7,8,28,20,22,21,29,12,13,9,14,11,16,15,10,17,18,19,30,38,32,31,33,34,36,35,37,39/E:(2,3,4)(5,6)(8,9)(10,11)(12,13)(35,36)/F:23,24,25,26,5,6,27,3,4,1,2,7,8,28,20,22,21,29,12,13,9,14,11,16,15,10,17,18,19,30,38,32,31,33,36,34,35,37,39/E:(2,3,4)(5,6)(8,9)(10,11)(12,13)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s3d4;s7d8;d11;d10;s10;s9;;s11;s15;s20;;;;;s12;s16s27;s13s23;s24s25s26;s19s21s22;s17s29;d17;d18;d19;s18;s19s30;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s36;/rC:4.473,-5.7939,0;6.1231,-5.2578,0;4.1624,-4.8379,0;5.8125,-4.3018,0;6.7832,1.37,0;6.7834,-.365,0;7.7884,1.3701,0;7.7886,-.3649,0;5.4517,-5.999,0;2.6938,-.3125,0;1.736,-.0012,0;6.2858,.5025,0;4.8306,-4.087,0;8.2962,.5026,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;5.7607,-6.9501,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;;5.241,-2.1136,0;-2.6054,3.4981,0;-2.2354,2.1332,0;-1.2405,3.8682,0;5.2858,.5024,0;4.2858,.5024,0;4.2899,-2.4226,0;-1.738,3.0007,0;0,1.0058,0;3.9809,-1.4715,0;2.3336,-2.0067,0;5.0915,-7.6932,0;-1.732,1.0007,0;6.7388,-7.158,0;-.8705,2.5032,0;9.2962,.5026,0;2.6938,1.3169,0;4.1389,-6.1659,0;6.612,-5.3625,0;3.673,-4.7353,0;6.1482,-3.9312,0;6.5326,1.8026,0;6.5327,-.7977,0;8.0371,1.8038,0;8.0373,-.7987,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;5.0865,-1.6381,0;5.3954,-2.5892,0;5.7165,-1.9591,0;-2.3567,3.9319,0;-2.8542,3.0644,0;-3.0392,3.7468,0;-2.6691,2.3819,0;-1.8016,1.8845,0;-2.4841,1.6994,0;-.8068,3.6195,0;-1.6743,4.1169,0;-.9918,4.3019,0;5.2858,.0024,0;5.2858,1.0024,0;4.2858,1.0024,0;4.2858,.0024,0;3.8143,-2.5771,0;4.3155,-1.1,0;6.8933,-7.6336,0;
Duplicates	CHEMBL5193807
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193807.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193807.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193807.sdf