CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188110 (2530052)

Formula C₂₆H₃₇ClF₃N₅O₈S₂

MW 704.18

InChIKey FVKBMPRUARQTFL-ZRILGZJUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 82

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.09

logP 4.974

PSA 247.54

MR 160.151

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -520.59751

PM7_Total_Energy_ev -9007.03063

PM7_Electronic_Energy_ev -101025.53143

PM7_Dipole_Debye 5.62684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 515.92

PM7_COSMO_Volue_cubic_ang 791.4

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 3.2739730940147203

OPENEYE_Name (2~{S})-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-oxo-pentanoic acid

SMILES c1cc(c(cc1S(=O)(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)C)C(F)(F)F)Cl

Canonical_SMILES CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl)C)CC(C)C

InChI 1/C26H37ClF3N5O8S2/c1-13(2)11-20(24(39)33-18(22(31)37)9-10-44-4)34-23(38)14(3)32-21(36)8-7-19(25(40)41)35-45(42,43)15-5-6-17(27)16(12-15)26(28,29)30/h5-6,12-14,18-20,35H,7-11H2,1-4H3,(H2,31,37)(H,32,36)(H,33,39)(H,34,38)(H,40,41)/f/h32-34,40H,31H2

InChI_3D 1S/C26H37ClF3N5O8S2/c1-13(2)11-20(24(39)33-18(22(31)37)9-10-44-4)34-23(38)14(3)32-21(36)8-7-19(25(40)41)35-45(42,43)15-5-6-17(27)16(12-15)26(28,29)30/h5-6,12-14,18-20,35H,7-11H2,1-4H3,(H2,31,37)(H,32,36)(H,33,39)(H,34,38)(H,40,41)/t14-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:13,14,12,15,1,2,17,16,18,20,19,3,25,22,5,4,6,21,24,23,7,8,9,10,11,26,45,40,41,42,27,28,29,30,31,32,33,34,35,36,39,37,38,43,44/E:(1,2)(28,29,30)(40,41)(42,43)/F:13,14,12,15,1,2,17,16,18,20,19,3,25,22,5,4,6,21,24,23,7,8,9,10,11,26,45,40,41,42,27,28,29,30,31,32,33,34,35,39,36,37,38,43,44/E:(1,2)(28,29,30)(42,43)/CRV:45.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;;s7;s16;;;s18;s8s18;s9s12;s10s19;s11s17;s13s14s19;s4;s8;s7s22;s10s21;s9s23;s24;d7;d8;d9;d10;d11;;;s11;s26;s26;s26;s15s20;s5s31d37d38;s6;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s27;s28;s29;s30;s31;s39;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.4641,-4,0;.366,-7.0981,0;3.8301,-6.366,0;2.9641,-7.5981,0;.366,-3.366,0;4.8301,-4.634,0;5.0622,-9.9641,0;6.4282,-9.5981,0;-.7679,-11.0622,0;2.5981,-3.5,0;1.7321,-3,0;.7321,-8.4641,0;4.6962,-8.5981,0;.2321,-9.3301,0;1.2321,-7.5981,0;4.3301,-5.5,0;3.8301,-8.0981,0;.866,-2.5,0;5.5622,-9.0981,0;1.735,2.0001,0;.366,-6.0981,0;3.4641,-5,0;2.0981,-8.0981,0;4.3301,-7.2321,0;0,-2,0;4.3301,-3.5,0;-.5,-7.5981,0;2.8301,-6.366,0;2.9641,-6.5981,0;.866,-4.2321,0;-1,-1,0;1,-1,0;-.634,-3.366,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-.2679,-10.1962,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;5.2631,-4.884,0;4.3971,-4.384,0;5.0801,-4.201,0;5.4952,-10.2141,0;4.6292,-9.7141,0;4.8122,-10.3971,0;6.1782,-10.0311,0;6.6782,-9.1651,0;6.8612,-9.8481,0;-1.201,-10.8122,0;-.3349,-11.3122,0;-1.0179,-11.4952,0;2.8481,-3.067,0;2.3481,-3.933,0;1.9821,-2.567,0;1.4821,-3.433,0;1.1651,-8.7141,0;.299,-8.2141,0;4.4462,-9.0311,0;4.9462,-8.1651,0;.6651,-9.5801,0;-.201,-9.0801,0;1.4821,-7.1651,0;4.7631,-5.75,0;3.5801,-8.5311,0;1.116,-2.067,0;5.8122,-8.6651,0;-.067,-5.8481,0;.799,-5.8481,0;3.0311,-5.25,0;2.0981,-8.5981,0;4.8301,-7.2321,0;-.433,-2.25,0;-.884,-3.799,0;

Duplicates CHEMBL5188110

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188110.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188110.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188110.sdf

Formula	C₂₆H₃₇ClF₃N₅O₈S₂
MW	704.18
InChIKey	FVKBMPRUARQTFL-ZRILGZJUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	82
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.09
logP	4.974
PSA	247.54
MR	160.151
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-520.59751
PM7_Total_Energy_ev	-9007.03063
PM7_Electronic_Energy_ev	-101025.53143
PM7_Dipole_Debye	5.62684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	515.92
PM7_COSMO_Volue_cubic_ang	791.4
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	3.2739730940147203
OPENEYE_Name	(2~{S})-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-oxo-pentanoic acid
SMILES	c1cc(c(cc1S(=O)(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)C)C(F)(F)F)Cl
Canonical_SMILES	CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl)C)CC(C)C
InChI	1/C26H37ClF3N5O8S2/c1-13(2)11-20(24(39)33-18(22(31)37)9-10-44-4)34-23(38)14(3)32-21(36)8-7-19(25(40)41)35-45(42,43)15-5-6-17(27)16(12-15)26(28,29)30/h5-6,12-14,18-20,35H,7-11H2,1-4H3,(H2,31,37)(H,32,36)(H,33,39)(H,34,38)(H,40,41)/f/h32-34,40H,31H2
InChI_3D	1S/C26H37ClF3N5O8S2/c1-13(2)11-20(24(39)33-18(22(31)37)9-10-44-4)34-23(38)14(3)32-21(36)8-7-19(25(40)41)35-45(42,43)15-5-6-17(27)16(12-15)26(28,29)30/h5-6,12-14,18-20,35H,7-11H2,1-4H3,(H2,31,37)(H,32,36)(H,33,39)(H,34,38)(H,40,41)/t14-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:13,14,12,15,1,2,17,16,18,20,19,3,25,22,5,4,6,21,24,23,7,8,9,10,11,26,45,40,41,42,27,28,29,30,31,32,33,34,35,36,39,37,38,43,44/E:(1,2)(28,29,30)(40,41)(42,43)/F:13,14,12,15,1,2,17,16,18,20,19,3,25,22,5,4,6,21,24,23,7,8,9,10,11,26,45,40,41,42,27,28,29,30,31,32,33,34,35,39,36,37,38,43,44/E:(1,2)(28,29,30)(42,43)/CRV:45.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;;s7;s16;;;s18;s8s18;s9s12;s10s19;s11s17;s13s14s19;s4;s8;s7s22;s10s21;s9s23;s24;d7;d8;d9;d10;d11;;;s11;s26;s26;s26;s15s20;s5s31d37d38;s6;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s27;s28;s29;s30;s31;s39;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.4641,-4,0;.366,-7.0981,0;3.8301,-6.366,0;2.9641,-7.5981,0;.366,-3.366,0;4.8301,-4.634,0;5.0622,-9.9641,0;6.4282,-9.5981,0;-.7679,-11.0622,0;2.5981,-3.5,0;1.7321,-3,0;.7321,-8.4641,0;4.6962,-8.5981,0;.2321,-9.3301,0;1.2321,-7.5981,0;4.3301,-5.5,0;3.8301,-8.0981,0;.866,-2.5,0;5.5622,-9.0981,0;1.735,2.0001,0;.366,-6.0981,0;3.4641,-5,0;2.0981,-8.0981,0;4.3301,-7.2321,0;0,-2,0;4.3301,-3.5,0;-.5,-7.5981,0;2.8301,-6.366,0;2.9641,-6.5981,0;.866,-4.2321,0;-1,-1,0;1,-1,0;-.634,-3.366,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-.2679,-10.1962,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;5.2631,-4.884,0;4.3971,-4.384,0;5.0801,-4.201,0;5.4952,-10.2141,0;4.6292,-9.7141,0;4.8122,-10.3971,0;6.1782,-10.0311,0;6.6782,-9.1651,0;6.8612,-9.8481,0;-1.201,-10.8122,0;-.3349,-11.3122,0;-1.0179,-11.4952,0;2.8481,-3.067,0;2.3481,-3.933,0;1.9821,-2.567,0;1.4821,-3.433,0;1.1651,-8.7141,0;.299,-8.2141,0;4.4462,-9.0311,0;4.9462,-8.1651,0;.6651,-9.5801,0;-.201,-9.0801,0;1.4821,-7.1651,0;4.7631,-5.75,0;3.5801,-8.5311,0;1.116,-2.067,0;5.8122,-8.6651,0;-.067,-5.8481,0;.799,-5.8481,0;3.0311,-5.25,0;2.0981,-8.5981,0;4.8301,-7.2321,0;-.433,-2.25,0;-.884,-3.799,0;
Duplicates	CHEMBL5188110
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188110.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188110.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188110.sdf