CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190693 (2532941)

Formula C₃₃H₄₃F₃N₈O₉S

MW 784.81

InChIKey LCBRGTYHHYDBEL-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 101

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 17

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 1.29

logP 3.2064

PSA 209.96

MR 195.123

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.75732

PM7_Total_Energy_ev -10353.48729

PM7_Electronic_Energy_ev -108724.06257

PM7_Dipole_Debye 4.01294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 736.01

PM7_COSMO_Volue_cubic_ang 890.55

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 3.340975941939469

OPENEYE_Name ethyl 4-[(2~{S})-2-[[5-[2-[(2~{S})-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxo-ethoxy]-1-phenyl-pyrazole-3-carbonyl]amino]-4-(trifluoromethylsulfonylamino)butanoyl]piperazine-1-carboxylate

SMILES c1ccc(cc1)n2c(cc(n2)C(=O)NC(C(=O)N3CCN(CC3)C(=O)OCC)CCNS(=O)(=O)C(F)(F)F)OCC(=O)N4CCCC4C(=O)NC5CCC5

Canonical_SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1nn(c(c1)OCC(=O)N1CCC[C@H]1C(=O)NC1CCC1)c1ccccc1)CCNS(=O)(=O)C(F)(F)F

InChI 1/C33H43F3N8O9S/c1-2-52-32(49)42-18-16-41(17-19-42)31(48)24(13-14-37-54(50,51)33(34,35)36)39-29(46)25-20-28(44(40-25)23-10-4-3-5-11-23)53-21-27(45)43-15-7-12-26(43)30(47)38-22-8-6-9-22/h3-5,10-11,20,22,24,26,37H,2,6-9,12-19,21H2,1H3,(H,38,47)(H,39,46)/f/h38-39H

InChI_3D 1S/C33H43F3N8O9S/c1-2-52-32(49)42-18-16-41(17-19-42)31(48)24(13-14-37-54(50,51)33(34,35)36)39-29(46)25-20-28(44(40-25)23-10-4-3-5-11-23)53-21-27(45)43-15-7-12-26(43)30(47)38-22-8-6-9-22/h3-5,10-11,20,22,24,26,37H,2,6-9,12-19,21H2,1H3,(H,38,47)(H,39,46)/t24-,26-/m0/s1

AuxInfo 1/1/N:27,31,1,2,3,15,16,18,19,4,5,17,29,30,20,21,22,23,24,6,28,26,7,32,8,25,12,9,10,11,13,14,33,51,52,53,41,40,39,34,36,38,37,35,44,42,43,45,46,47,48,50,49,54/E:(4,5)(8,9)(10,11)(16,17)(18,19)(34,35,36)(50,51)/F:m/E:m/CRV:54.6/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s8;;;;;;;s16;s15;s15;s16;;;s21;s22;s11s17;s18s19;;s12;;s29;s27;s13s29;;d8;s7s9s34;s13s21s22;s12s20s25;s14s23s24;s10s32;s11s26;s30;d10;d11;d12;d13;d14;;;s9s28;s14s31;s33;s33;s33;s33s41d47d48;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s39;s40;s41;/rC:.5296,-9.1744,0;1.4436,-8.7687,0;-.2823,-8.5904,0;1.5468,-7.7688,0;-.179,-7.5906,0;1.4961,-4.6972,0;.7361,-7.1747,0;.5014,-4.5957,0;1.7048,-5.6767,0;.0014,-3.7297,0;6.1181,-4.3014,0;4.2351,-4.9038,0;.8674,-1.4976,0;.8674,2.5126,0;5.7211,-.5748,0;7.0406,-6.6978,0;7.4479,-5.7829,0;6.3081,-1.3844,0;4.9115,-1.1618,0;6.0464,-6.5908,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.7051,-5.1109,0;5.4985,-1.9714,0;.0014,5.0126,0;3.427,-5.4929,0;-.8647,-2.4976,0;-1.7307,-2.9976,0;.0014,4.0126,0;.0014,-1.9976,0;-4.3288,-2.4976,0;.0917,-5.5083,0;.8388,-6.1799,0;.8674,-.4976,0;5.835,-5.613,0;.8674,1.5126,0;.5014,-2.8636,0;6.5257,-3.3882,0;-2.5967,-3.4976,0;-.9986,-3.7297,0;5.1235,-4.4049,0;4.129,-3.9094,0;1.7334,-1.9976,0;1.7334,3.0126,0;-3.9627,-3.8636,0;-2.9627,-2.1316,0;2.619,-6.082,0;.0014,3.0126,0;-5.1948,-1.9976,0;-4.8288,-3.3636,0;-3.8288,-1.6316,0;-3.4627,-2.9976,0;.4782,-9.6718,0;1.8482,-9.0624,0;-.7384,-8.7953,0;2.0038,-7.5659,0;-.5849,-7.2986,0;1.8301,-4.325,0;5.4276,-.17,0;6.1259,-.2813,0;7.516,-6.8527,0;6.9358,-7.1867,0;7.7424,-5.3788,0;7.8807,-6.0332,0;6.7129,-1.0909,0;6.6016,-1.7892,0;4.5067,-1.4553,0;4.618,-.757,0;6.0461,-7.0908,0;5.5492,-6.6438,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;7.0772,-4.777,0;5.0937,-2.2649,0;-.4986,5.0126,0;.5014,5.0126,0;.0014,5.5126,0;3.7216,-5.8969,0;3.1325,-5.0888,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;-1.9807,-2.5646,0;-1.4807,-3.4306,0;.5014,4.0126,0;-.4986,4.0126,0;-.2486,-1.5646,0;1.0014,-2.8636,0;7.023,-3.3364,0;-2.5967,-3.9976,0;

Duplicates CHEMBL5190693

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190693.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190693.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190693.sdf

Formula	C₃₃H₄₃F₃N₈O₉S
MW	784.81
InChIKey	LCBRGTYHHYDBEL-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	101
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	17
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	1.29
logP	3.2064
PSA	209.96
MR	195.123
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.75732
PM7_Total_Energy_ev	-10353.48729
PM7_Electronic_Energy_ev	-108724.06257
PM7_Dipole_Debye	4.01294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	736.01
PM7_COSMO_Volue_cubic_ang	890.55
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	3.340975941939469
OPENEYE_Name	ethyl 4-[(2~{S})-2-[[5-[2-[(2~{S})-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxo-ethoxy]-1-phenyl-pyrazole-3-carbonyl]amino]-4-(trifluoromethylsulfonylamino)butanoyl]piperazine-1-carboxylate
SMILES	c1ccc(cc1)n2c(cc(n2)C(=O)NC(C(=O)N3CCN(CC3)C(=O)OCC)CCNS(=O)(=O)C(F)(F)F)OCC(=O)N4CCCC4C(=O)NC5CCC5
Canonical_SMILES	CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1nn(c(c1)OCC(=O)N1CCC[C@H]1C(=O)NC1CCC1)c1ccccc1)CCNS(=O)(=O)C(F)(F)F
InChI	1/C33H43F3N8O9S/c1-2-52-32(49)42-18-16-41(17-19-42)31(48)24(13-14-37-54(50,51)33(34,35)36)39-29(46)25-20-28(44(40-25)23-10-4-3-5-11-23)53-21-27(45)43-15-7-12-26(43)30(47)38-22-8-6-9-22/h3-5,10-11,20,22,24,26,37H,2,6-9,12-19,21H2,1H3,(H,38,47)(H,39,46)/f/h38-39H
InChI_3D	1S/C33H43F3N8O9S/c1-2-52-32(49)42-18-16-41(17-19-42)31(48)24(13-14-37-54(50,51)33(34,35)36)39-29(46)25-20-28(44(40-25)23-10-4-3-5-11-23)53-21-27(45)43-15-7-12-26(43)30(47)38-22-8-6-9-22/h3-5,10-11,20,22,24,26,37H,2,6-9,12-19,21H2,1H3,(H,38,47)(H,39,46)/t24-,26-/m0/s1
AuxInfo	1/1/N:27,31,1,2,3,15,16,18,19,4,5,17,29,30,20,21,22,23,24,6,28,26,7,32,8,25,12,9,10,11,13,14,33,51,52,53,41,40,39,34,36,38,37,35,44,42,43,45,46,47,48,50,49,54/E:(4,5)(8,9)(10,11)(16,17)(18,19)(34,35,36)(50,51)/F:m/E:m/CRV:54.6/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s8;;;;;;;s16;s15;s15;s16;;;s21;s22;s11s17;s18s19;;s12;;s29;s27;s13s29;;d8;s7s9s34;s13s21s22;s12s20s25;s14s23s24;s10s32;s11s26;s30;d10;d11;d12;d13;d14;;;s9s28;s14s31;s33;s33;s33;s33s41d47d48;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s39;s40;s41;/rC:.5296,-9.1744,0;1.4436,-8.7687,0;-.2823,-8.5904,0;1.5468,-7.7688,0;-.179,-7.5906,0;1.4961,-4.6972,0;.7361,-7.1747,0;.5014,-4.5957,0;1.7048,-5.6767,0;.0014,-3.7297,0;6.1181,-4.3014,0;4.2351,-4.9038,0;.8674,-1.4976,0;.8674,2.5126,0;5.7211,-.5748,0;7.0406,-6.6978,0;7.4479,-5.7829,0;6.3081,-1.3844,0;4.9115,-1.1618,0;6.0464,-6.5908,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.7051,-5.1109,0;5.4985,-1.9714,0;.0014,5.0126,0;3.427,-5.4929,0;-.8647,-2.4976,0;-1.7307,-2.9976,0;.0014,4.0126,0;.0014,-1.9976,0;-4.3288,-2.4976,0;.0917,-5.5083,0;.8388,-6.1799,0;.8674,-.4976,0;5.835,-5.613,0;.8674,1.5126,0;.5014,-2.8636,0;6.5257,-3.3882,0;-2.5967,-3.4976,0;-.9986,-3.7297,0;5.1235,-4.4049,0;4.129,-3.9094,0;1.7334,-1.9976,0;1.7334,3.0126,0;-3.9627,-3.8636,0;-2.9627,-2.1316,0;2.619,-6.082,0;.0014,3.0126,0;-5.1948,-1.9976,0;-4.8288,-3.3636,0;-3.8288,-1.6316,0;-3.4627,-2.9976,0;.4782,-9.6718,0;1.8482,-9.0624,0;-.7384,-8.7953,0;2.0038,-7.5659,0;-.5849,-7.2986,0;1.8301,-4.325,0;5.4276,-.17,0;6.1259,-.2813,0;7.516,-6.8527,0;6.9358,-7.1867,0;7.7424,-5.3788,0;7.8807,-6.0332,0;6.7129,-1.0909,0;6.6016,-1.7892,0;4.5067,-1.4553,0;4.618,-.757,0;6.0461,-7.0908,0;5.5492,-6.6438,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;7.0772,-4.777,0;5.0937,-2.2649,0;-.4986,5.0126,0;.5014,5.0126,0;.0014,5.5126,0;3.7216,-5.8969,0;3.1325,-5.0888,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;-1.9807,-2.5646,0;-1.4807,-3.4306,0;.5014,4.0126,0;-.4986,4.0126,0;-.2486,-1.5646,0;1.0014,-2.8636,0;7.023,-3.3364,0;-2.5967,-3.9976,0;
Duplicates	CHEMBL5190693
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190693.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190693.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190693.sdf