CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196897 (2539746)

Formula C₂₇H₃₈ClF₃N₆O₉S₂

MW 747.2

InChIKey MLNLCOXMRYDCPP-QUGBRULZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 86

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.48

logP 4.5298

PSA 290.63

MR 167.865

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -566.24398

PM7_Total_Energy_ev -9625.34716

PM7_Electronic_Energy_ev -111113.80555

PM7_Dipole_Debye 8.9275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 545.45

PM7_COSMO_Volue_cubic_ang 826.15

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 3.260898386214442

OPENEYE_Name (2~{S})-5-[[(1~{S})-3-amino-1-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-oxo-propyl]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)CC(=O)N)C(F)(F)F)Cl

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

InChI 1/C27H38ClF3N6O9S2/c1-13(2)10-19(24(41)35-17(23(33)40)8-9-47-3)36-25(42)20(12-21(32)38)34-22(39)7-6-18(26(43)44)37-48(45,46)14-4-5-16(28)15(11-14)27(29,30)31/h4-5,11,13,17-20,37H,6-10,12H2,1-3H3,(H2,32,38)(H2,33,40)(H,34,39)(H,35,41)(H,36,42)(H,43,44)/f/h34-36,43H,32-33H2

InChI_3D 1S/C27H38ClF3N6O9S2/c1-13(2)10-19(24(41)35-17(23(33)40)8-9-47-3)36-25(42)20(12-21(32)38)34-22(39)7-6-18(26(43)44)37-48(45,46)14-4-5-16(28)15(11-14)27(29,30)31/h4-5,11,13,17-20,37H,6-10,12H2,1-3H3,(H2,32,38)(H2,33,40)(H,34,39)(H,35,41)(H,36,42)(H,43,44)/t17-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,18,17,19,21,20,3,16,26,5,4,6,22,25,24,23,7,8,9,11,10,12,27,48,43,44,45,28,29,30,31,32,33,34,35,36,38,37,39,42,40,41,46,47/E:(1,2)(29,30,31)(43,44)(45,46)/F:13,14,15,1,2,18,17,19,21,20,3,16,26,5,4,6,22,25,24,23,7,8,9,11,10,12,27,48,43,44,45,28,29,30,31,32,33,34,35,36,38,37,42,39,40,41,46,47/E:(1,2)(29,30,31)(45,46)/CRV:48.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;;s7;s8;s17;;;s19;s9s19;s10s16;s11s20;s12s18;s13s14s20;s4;s7;s9;s8s23;s11s22;s10s24;s25;d7;d8;d9;d10;d11;d12;;;s12;s27;s27;s27;s15s21;s5s33d40d41;s6;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s31;s32;s33;s42;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;4.1962,-5.7321,0;3.4641,-4,0;8.4282,-5.134,0;5.6962,-3.134,0;8.0622,-2.7679,0;.366,-3.366,0;9.0622,-1.0359,0;8.6962,.3301,0;12.3923,-6.2679,0;4.6962,-4.866,0;2.5981,-3.5,0;1.7321,-3,0;9.7942,-4.7679,0;7.6962,-1.4019,0;10.6603,-5.2679,0;8.9282,-4.2679,0;5.1962,-4,0;7.1962,-2.2679,0;.866,-2.5,0;8.1962,-.5359,0;1.735,2.0001,0;4.6962,-6.5981,0;7.4282,-5.134,0;4.3301,-3.5,0;8.0622,-3.7679,0;6.6962,-3.134,0;0,-2,0;3.1962,-5.7321,0;3.4641,-5,0;8.9282,-6,0;5.1962,-2.2679,0;8.9282,-2.2679,0;.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;11.5263,-5.7679,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;8.8122,-1.4689,0;9.3122,-.6029,0;9.4952,-1.2859,0;9.1292,.0801,0;8.2631,.5801,0;8.9462,.7631,0;12.1423,-6.701,0;12.6423,-5.8349,0;12.8253,-6.5179,0;5.1292,-5.116,0;4.2631,-4.616,0;2.8481,-3.067,0;2.3481,-3.933,0;1.9821,-2.567,0;1.4821,-3.433,0;10.0442,-4.3349,0;9.5442,-5.201,0;8.1292,-1.6519,0;7.2631,-1.1519,0;10.4103,-5.701,0;10.9103,-4.8349,0;9.1782,-3.8349,0;5.6292,-4.25,0;6.7631,-2.0179,0;1.116,-2.067,0;7.7631,-.2859,0;4.4462,-7.0311,0;5.1962,-6.5981,0;7.1782,-4.701,0;7.1782,-5.567,0;4.3301,-3,0;7.6292,-4.0179,0;6.9462,-3.567,0;-.433,-2.25,0;-.884,-3.799,0;

Duplicates CHEMBL5196897

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196897.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196897.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196897.sdf

Formula	C₂₇H₃₈ClF₃N₆O₉S₂
MW	747.2
InChIKey	MLNLCOXMRYDCPP-QUGBRULZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	86
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.48
logP	4.5298
PSA	290.63
MR	167.865
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-566.24398
PM7_Total_Energy_ev	-9625.34716
PM7_Electronic_Energy_ev	-111113.80555
PM7_Dipole_Debye	8.9275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	545.45
PM7_COSMO_Volue_cubic_ang	826.15
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	3.260898386214442
OPENEYE_Name	(2~{S})-5-[[(1~{S})-3-amino-1-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-oxo-propyl]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)CC(=O)N)C(F)(F)F)Cl
Canonical_SMILES	CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)CC[C@@H](C(=O)O)NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl)CC(C)C
InChI	1/C27H38ClF3N6O9S2/c1-13(2)10-19(24(41)35-17(23(33)40)8-9-47-3)36-25(42)20(12-21(32)38)34-22(39)7-6-18(26(43)44)37-48(45,46)14-4-5-16(28)15(11-14)27(29,30)31/h4-5,11,13,17-20,37H,6-10,12H2,1-3H3,(H2,32,38)(H2,33,40)(H,34,39)(H,35,41)(H,36,42)(H,43,44)/f/h34-36,43H,32-33H2
InChI_3D	1S/C27H38ClF3N6O9S2/c1-13(2)10-19(24(41)35-17(23(33)40)8-9-47-3)36-25(42)20(12-21(32)38)34-22(39)7-6-18(26(43)44)37-48(45,46)14-4-5-16(28)15(11-14)27(29,30)31/h4-5,11,13,17-20,37H,6-10,12H2,1-3H3,(H2,32,38)(H2,33,40)(H,34,39)(H,35,41)(H,36,42)(H,43,44)/t17-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,18,17,19,21,20,3,16,26,5,4,6,22,25,24,23,7,8,9,11,10,12,27,48,43,44,45,28,29,30,31,32,33,34,35,36,38,37,39,42,40,41,46,47/E:(1,2)(29,30,31)(43,44)(45,46)/F:13,14,15,1,2,18,17,19,21,20,3,16,26,5,4,6,22,25,24,23,7,8,9,11,10,12,27,48,43,44,45,28,29,30,31,32,33,34,35,36,38,37,42,39,40,41,46,47/E:(1,2)(29,30,31)(45,46)/CRV:48.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;;s7;s8;s17;;;s19;s9s19;s10s16;s11s20;s12s18;s13s14s20;s4;s7;s9;s8s23;s11s22;s10s24;s25;d7;d8;d9;d10;d11;d12;;;s12;s27;s27;s27;s15s21;s5s33d40d41;s6;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s31;s32;s33;s42;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;4.1962,-5.7321,0;3.4641,-4,0;8.4282,-5.134,0;5.6962,-3.134,0;8.0622,-2.7679,0;.366,-3.366,0;9.0622,-1.0359,0;8.6962,.3301,0;12.3923,-6.2679,0;4.6962,-4.866,0;2.5981,-3.5,0;1.7321,-3,0;9.7942,-4.7679,0;7.6962,-1.4019,0;10.6603,-5.2679,0;8.9282,-4.2679,0;5.1962,-4,0;7.1962,-2.2679,0;.866,-2.5,0;8.1962,-.5359,0;1.735,2.0001,0;4.6962,-6.5981,0;7.4282,-5.134,0;4.3301,-3.5,0;8.0622,-3.7679,0;6.6962,-3.134,0;0,-2,0;3.1962,-5.7321,0;3.4641,-5,0;8.9282,-6,0;5.1962,-2.2679,0;8.9282,-2.2679,0;.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;11.5263,-5.7679,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;8.8122,-1.4689,0;9.3122,-.6029,0;9.4952,-1.2859,0;9.1292,.0801,0;8.2631,.5801,0;8.9462,.7631,0;12.1423,-6.701,0;12.6423,-5.8349,0;12.8253,-6.5179,0;5.1292,-5.116,0;4.2631,-4.616,0;2.8481,-3.067,0;2.3481,-3.933,0;1.9821,-2.567,0;1.4821,-3.433,0;10.0442,-4.3349,0;9.5442,-5.201,0;8.1292,-1.6519,0;7.2631,-1.1519,0;10.4103,-5.701,0;10.9103,-4.8349,0;9.1782,-3.8349,0;5.6292,-4.25,0;6.7631,-2.0179,0;1.116,-2.067,0;7.7631,-.2859,0;4.4462,-7.0311,0;5.1962,-6.5981,0;7.1782,-4.701,0;7.1782,-5.567,0;4.3301,-3,0;7.6292,-4.0179,0;6.9462,-3.567,0;-.433,-2.25,0;-.884,-3.799,0;
Duplicates	CHEMBL5196897
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196897.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196897.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196897.sdf