CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185801 (2527601)

Formula C₃₀H₃₆F₃N₅O₅S

MW 635.7

InChIKey YRVUYLOYGWBKJC-KERAYIIWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.51

logP 4.1147

PSA 165.81

MR 164.022

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.61291

PM7_Total_Energy_ev -8152.86229

PM7_Electronic_Energy_ev -84985.20798

PM7_Dipole_Debye 6.2775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 553.95

PM7_COSMO_Volue_cubic_ang 737.48

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -5.5065

PM7_Electronigativity_ev 5.5065

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 4.0017872838854425

OPENEYE_Name (1~{R},2~{S},5~{S})-~{N}-[(1~{S})-2-(1,3-benzothiazol-2-yl)-2-oxo-1-[[(3~{S})-2-oxopyrrolidin-3-yl]methyl]ethyl]-3-[(2~{S})-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

SMILES c1ccc2c(c1)nc(s2)C(=O)C(CC3C(=O)NCC3)NC(=O)C4C5C(C5(C)C)CN4C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F

Canonical_SMILES O=C1NCC[C@H]1C[C@@H](C(=O)c1nc2c(s1)cccc2)NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F

InChI 1/C30H36F3N5O5S/c1-28(2,3)22(37-27(43)30(31,32)33)26(42)38-13-15-19(29(15,4)5)20(38)24(41)35-17(12-14-10-11-34-23(14)40)21(39)25-36-16-8-6-7-9-18(16)44-25/h6-9,14-15,17,19-20,22H,10-13H2,1-5H3,(H,34,40)(H,35,41)(H,37,43)/f/h34-35,37H

InChI_3D 1S/C30H36F3N5O5S/c1-28(2,3)22(37-27(43)30(31,32)33)26(42)38-13-15-19(29(15,4)5)20(38)24(41)35-17(12-14-10-11-34-23(14)40)21(39)25-36-16-8-6-7-9-18(16)44-25/h6-9,14-15,17,19-20,22H,10-13H2,1-5H3,(H,34,40)(H,35,41)(H,37,43)/t14-,15-,17-,19-,20-,22+/m0/s1

AuxInfo 1/1/N:23,24,25,21,22,1,2,3,4,13,14,26,15,16,18,5,27,6,19,17,9,28,8,10,7,11,12,30,20,29,41,42,43,32,34,31,35,33,37,36,38,39,40,44/E:(1,2,3)(4,5)(31,32,33)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;;s13;;s8s13;s10;s15;s17s18;s18s19;s20;s20;;;;s16;s9s26;s11;s12;s23s24s25s28;s5d7;s8s14;s11s15s17;s10s27;s12s28;d8;d9;d10;d11;d12;s29;s29;s29;s6s7;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s32;s34;s35;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.8288,-3.4894,0;4.2858,.5024,0;5.6518,1.1364,0;8.278,1.3578,0;9.0106,.042,0;5.2465,-3.1533,0;5.3497,-4.1496,0;7.4687,2.9455,0;6.161,-2.7451,0;6.5178,1.6365,0;6.5177,3.2544,0;5.93,2.4454,0;5.523,3.3588,0;5.4007,5.1046,0;3.8251,2.9352,0;11.0185,2.5782,0;9.6982,3.0849,0;10.5118,1.2579,0;5.2859,-1.2296,0;4.7858,-.3636,0;9.1915,1.7646,0;9.4174,-.8715,0;10.105,2.1714,0;2.6938,-.3125,0;6.3324,-4.3579,0;7.4689,1.9455,0;5.6518,.1364,0;9.5983,.8511,0;7.8232,-3.3835,0;4.7857,1.3684,0;4.7857,1.6364,0;8.1735,.3632,0;8.0161,.1465,0;8.5039,-1.2783,0;10.3309,-.4647,0;9.8242,-1.785,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.7573,-3.257,0;5.0919,-2.6778,0;5.2973,-4.6468,0;4.8497,-4.1492,0;7.966,2.8934,0;7.5726,3.4346,0;6.5657,-2.4516,0;6.7212,1.1797,0;6.6216,3.7435,0;5.497,2.1953,0;5.8994,5.1395,0;4.9019,5.0696,0;5.3657,5.6033,0;3.704,3.4203,0;3.9461,2.45,0;3.34,2.8141,0;11.2219,2.1215,0;10.8151,3.035,0;11.4752,2.7817,0;10.1549,3.2883,0;9.2414,2.8815,0;9.4947,3.5417,0;10.9686,1.4613,0;10.055,1.0545,0;10.7152,.8012,0;4.8529,-1.4797,0;5.7189,-.9796,0;4.3529,-.6137,0;8.9881,2.2214,0;6.5369,-4.8142,0;6.0849,-.1136,0;10.0956,.7989,0;

Duplicates CHEMBL5185801

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185801.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185801.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185801.sdf

Formula	C₃₀H₃₆F₃N₅O₅S
MW	635.7
InChIKey	YRVUYLOYGWBKJC-KERAYIIWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.51
logP	4.1147
PSA	165.81
MR	164.022
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.61291
PM7_Total_Energy_ev	-8152.86229
PM7_Electronic_Energy_ev	-84985.20798
PM7_Dipole_Debye	6.2775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	553.95
PM7_COSMO_Volue_cubic_ang	737.48
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-5.5065
PM7_Electronigativity_ev	5.5065
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	4.0017872838854425
OPENEYE_Name	(1~{R},2~{S},5~{S})-~{N}-[(1~{S})-2-(1,3-benzothiazol-2-yl)-2-oxo-1-[[(3~{S})-2-oxopyrrolidin-3-yl]methyl]ethyl]-3-[(2~{S})-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILES	c1ccc2c(c1)nc(s2)C(=O)C(CC3C(=O)NCC3)NC(=O)C4C5C(C5(C)C)CN4C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F
Canonical_SMILES	O=C1NCC[C@H]1C[C@@H](C(=O)c1nc2c(s1)cccc2)NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F
InChI	1/C30H36F3N5O5S/c1-28(2,3)22(37-27(43)30(31,32)33)26(42)38-13-15-19(29(15,4)5)20(38)24(41)35-17(12-14-10-11-34-23(14)40)21(39)25-36-16-8-6-7-9-18(16)44-25/h6-9,14-15,17,19-20,22H,10-13H2,1-5H3,(H,34,40)(H,35,41)(H,37,43)/f/h34-35,37H
InChI_3D	1S/C30H36F3N5O5S/c1-28(2,3)22(37-27(43)30(31,32)33)26(42)38-13-15-19(29(15,4)5)20(38)24(41)35-17(12-14-10-11-34-23(14)40)21(39)25-36-16-8-6-7-9-18(16)44-25/h6-9,14-15,17,19-20,22H,10-13H2,1-5H3,(H,34,40)(H,35,41)(H,37,43)/t14-,15-,17-,19-,20-,22+/m0/s1
AuxInfo	1/1/N:23,24,25,21,22,1,2,3,4,13,14,26,15,16,18,5,27,6,19,17,9,28,8,10,7,11,12,30,20,29,41,42,43,32,34,31,35,33,37,36,38,39,40,44/E:(1,2,3)(4,5)(31,32,33)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;;s13;;s8s13;s10;s15;s17s18;s18s19;s20;s20;;;;s16;s9s26;s11;s12;s23s24s25s28;s5d7;s8s14;s11s15s17;s10s27;s12s28;d8;d9;d10;d11;d12;s29;s29;s29;s6s7;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s32;s34;s35;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.8288,-3.4894,0;4.2858,.5024,0;5.6518,1.1364,0;8.278,1.3578,0;9.0106,.042,0;5.2465,-3.1533,0;5.3497,-4.1496,0;7.4687,2.9455,0;6.161,-2.7451,0;6.5178,1.6365,0;6.5177,3.2544,0;5.93,2.4454,0;5.523,3.3588,0;5.4007,5.1046,0;3.8251,2.9352,0;11.0185,2.5782,0;9.6982,3.0849,0;10.5118,1.2579,0;5.2859,-1.2296,0;4.7858,-.3636,0;9.1915,1.7646,0;9.4174,-.8715,0;10.105,2.1714,0;2.6938,-.3125,0;6.3324,-4.3579,0;7.4689,1.9455,0;5.6518,.1364,0;9.5983,.8511,0;7.8232,-3.3835,0;4.7857,1.3684,0;4.7857,1.6364,0;8.1735,.3632,0;8.0161,.1465,0;8.5039,-1.2783,0;10.3309,-.4647,0;9.8242,-1.785,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.7573,-3.257,0;5.0919,-2.6778,0;5.2973,-4.6468,0;4.8497,-4.1492,0;7.966,2.8934,0;7.5726,3.4346,0;6.5657,-2.4516,0;6.7212,1.1797,0;6.6216,3.7435,0;5.497,2.1953,0;5.8994,5.1395,0;4.9019,5.0696,0;5.3657,5.6033,0;3.704,3.4203,0;3.9461,2.45,0;3.34,2.8141,0;11.2219,2.1215,0;10.8151,3.035,0;11.4752,2.7817,0;10.1549,3.2883,0;9.2414,2.8815,0;9.4947,3.5417,0;10.9686,1.4613,0;10.055,1.0545,0;10.7152,.8012,0;4.8529,-1.4797,0;5.7189,-.9796,0;4.3529,-.6137,0;8.9881,2.2214,0;6.5369,-4.8142,0;6.0849,-.1136,0;10.0956,.7989,0;
Duplicates	CHEMBL5185801
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185801.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185801.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185801.sdf