CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189261 (2531320)

Formula C₂₆H₃₇ClF₃N₅O₉S₂

MW 720.18

InChIKey ALBCHDABRGPJKY-IPNQYFFUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 46

Number_Rings 1

Number_Bonds 83

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.8

logP 3.9464

PSA 267.77

MR 161.313

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -560.83713

PM7_Total_Energy_ev -9302.18718

PM7_Electronic_Energy_ev -105598.74608

PM7_Dipole_Debye 5.41871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 519.16

PM7_COSMO_Volue_cubic_ang 798.69

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.217

PM7_Global_Hardness_ev 3.6085

PM7_Global_Softness_ev 0.2771234585007621

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -0.902125

PM7_Electrophilicity_ev 3.2398587016765967

OPENEYE_Name (2~{S})-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-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)CO)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)CO)CC(C)C

InChI 1/C26H37ClF3N5O9S2/c1-13(2)10-19(23(39)33-17(22(31)38)8-9-45-3)34-24(40)20(12-36)32-21(37)7-6-18(25(41)42)35-46(43,44)14-4-5-16(27)15(11-14)26(28,29)30/h4-5,11,13,17-20,35-36H,6-10,12H2,1-3H3,(H2,31,38)(H,32,37)(H,33,39)(H,34,40)(H,41,42)/f/h32-34,41H,31H2

InChI_3D 1S/C26H37ClF3N5O9S2/c1-13(2)10-19(23(39)33-17(22(31)38)8-9-45-3)34-24(40)20(12-36)32-21(37)7-6-18(25(41)42)35-46(43,44)14-4-5-16(27)15(11-14)26(28,29)30/h4-5,11,13,17-20,35-36H,6-10,12H2,1-3H3,(H2,31,38)(H,32,37)(H,33,39)(H,34,40)(H,41,42)/t17-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:12,13,14,1,2,16,15,17,20,18,3,19,25,5,4,6,21,24,22,23,7,8,9,10,11,26,46,41,42,43,27,28,29,30,31,40,32,33,34,35,36,39,37,38,44,45/E:(1,2)(28,29,30)(41,42)(43,44)/F:12,13,14,1,2,16,15,17,20,18,3,19,25,5,4,6,21,24,22,23,7,8,9,10,11,26,46,41,42,43,27,28,29,30,31,40,32,33,34,35,39,36,37,38,44,45/E:(1,2)(28,29,30)(43,44)/CRV:46.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;s7;s15;;;;s17;s8s17;s9s18;s10s19;s11s16;s12s13s18;s4;s8;s7s23;s9s21;s10s22;s24;d7;d8;d9;d10;d11;;;s11;s19;s26;s26;s26;s14s20;s5s31d37d38;s6;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s27;s28;s29;s30;s31;s39;s40;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.634,-5.0981,0;-1.866,-10.4282,0;-1.366,-7.8301,0;-1.5,-6.3301,0;1.7321,-3,0;-4.366,-6.8301,0;-5.366,-7.8301,0;2.0981,-11.5622,0;-.134,-4.2321,0;.366,-3.366,0;-.5,-10.0622,0;-3.366,-7.8301,0;.2321,-7.3301,0;.366,-10.5622,0;-1.366,-9.5622,0;-2.366,-7.8301,0;-.634,-6.8301,0;.866,-2.5,0;-4.366,-7.8301,0;1.735,2.0001,0;-2.866,-10.4282,0;-.134,-5.9641,0;-.866,-8.6962,0;-2.366,-6.8301,0;0,-2,0;-1.634,-5.0981,0;-1.366,-11.2942,0;-.866,-6.9641,0;-1.5,-5.3301,0;2.5981,-2.5,0;-1,-1,0;1,-1,0;1.7321,-4,0;1.0981,-7.8301,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;1.2321,-11.0622,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-3.866,-6.8301,0;-4.866,-6.8301,0;-4.366,-6.3301,0;-5.366,-7.3301,0;-5.366,-8.3301,0;-5.866,-7.8301,0;2.3481,-11.1292,0;1.8481,-11.9952,0;2.5311,-11.8122,0;-.567,-3.9821,0;.299,-4.4821,0;.799,-3.616,0;-.067,-3.116,0;-.75,-10.4952,0;-.25,-9.6292,0;-3.366,-7.3301,0;-3.366,-8.3301,0;.4821,-6.8971,0;-.0179,-7.7631,0;.616,-10.1292,0;.116,-10.9952,0;-1.799,-9.3122,0;-2.366,-8.3301,0;-.884,-7.2631,0;1.116,-2.067,0;-4.366,-8.3301,0;-3.116,-9.9952,0;-3.116,-10.8612,0;.366,-5.9641,0;-.366,-8.6962,0;-2.799,-6.5801,0;-.433,-2.25,0;2.1651,-4.25,0;1.5311,-7.5801,0;

Duplicates CHEMBL5189261

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189261.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189261.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189261.sdf

Formula	C₂₆H₃₇ClF₃N₅O₉S₂
MW	720.18
InChIKey	ALBCHDABRGPJKY-IPNQYFFUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	46
Number_Rings	1
Number_Bonds	83
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.8
logP	3.9464
PSA	267.77
MR	161.313
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-560.83713
PM7_Total_Energy_ev	-9302.18718
PM7_Electronic_Energy_ev	-105598.74608
PM7_Dipole_Debye	5.41871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	519.16
PM7_COSMO_Volue_cubic_ang	798.69
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.217
PM7_Global_Hardness_ev	3.6085
PM7_Global_Softness_ev	0.2771234585007621
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-0.902125
PM7_Electrophilicity_ev	3.2398587016765967
OPENEYE_Name	(2~{S})-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-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)CO)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)CO)CC(C)C
InChI	1/C26H37ClF3N5O9S2/c1-13(2)10-19(23(39)33-17(22(31)38)8-9-45-3)34-24(40)20(12-36)32-21(37)7-6-18(25(41)42)35-46(43,44)14-4-5-16(27)15(11-14)26(28,29)30/h4-5,11,13,17-20,35-36H,6-10,12H2,1-3H3,(H2,31,38)(H,32,37)(H,33,39)(H,34,40)(H,41,42)/f/h32-34,41H,31H2
InChI_3D	1S/C26H37ClF3N5O9S2/c1-13(2)10-19(23(39)33-17(22(31)38)8-9-45-3)34-24(40)20(12-36)32-21(37)7-6-18(25(41)42)35-46(43,44)14-4-5-16(27)15(11-14)26(28,29)30/h4-5,11,13,17-20,35-36H,6-10,12H2,1-3H3,(H2,31,38)(H,32,37)(H,33,39)(H,34,40)(H,41,42)/t17-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:12,13,14,1,2,16,15,17,20,18,3,19,25,5,4,6,21,24,22,23,7,8,9,10,11,26,46,41,42,43,27,28,29,30,31,40,32,33,34,35,36,39,37,38,44,45/E:(1,2)(28,29,30)(41,42)(43,44)/F:12,13,14,1,2,16,15,17,20,18,3,19,25,5,4,6,21,24,22,23,7,8,9,10,11,26,46,41,42,43,27,28,29,30,31,40,32,33,34,35,39,36,37,38,44,45/E:(1,2)(28,29,30)(43,44)/CRV:46.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;s7;s15;;;;s17;s8s17;s9s18;s10s19;s11s16;s12s13s18;s4;s8;s7s23;s9s21;s10s22;s24;d7;d8;d9;d10;d11;;;s11;s19;s26;s26;s26;s14s20;s5s31d37d38;s6;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s27;s28;s29;s30;s31;s39;s40;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.634,-5.0981,0;-1.866,-10.4282,0;-1.366,-7.8301,0;-1.5,-6.3301,0;1.7321,-3,0;-4.366,-6.8301,0;-5.366,-7.8301,0;2.0981,-11.5622,0;-.134,-4.2321,0;.366,-3.366,0;-.5,-10.0622,0;-3.366,-7.8301,0;.2321,-7.3301,0;.366,-10.5622,0;-1.366,-9.5622,0;-2.366,-7.8301,0;-.634,-6.8301,0;.866,-2.5,0;-4.366,-7.8301,0;1.735,2.0001,0;-2.866,-10.4282,0;-.134,-5.9641,0;-.866,-8.6962,0;-2.366,-6.8301,0;0,-2,0;-1.634,-5.0981,0;-1.366,-11.2942,0;-.866,-6.9641,0;-1.5,-5.3301,0;2.5981,-2.5,0;-1,-1,0;1,-1,0;1.7321,-4,0;1.0981,-7.8301,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;1.2321,-11.0622,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-3.866,-6.8301,0;-4.866,-6.8301,0;-4.366,-6.3301,0;-5.366,-7.3301,0;-5.366,-8.3301,0;-5.866,-7.8301,0;2.3481,-11.1292,0;1.8481,-11.9952,0;2.5311,-11.8122,0;-.567,-3.9821,0;.299,-4.4821,0;.799,-3.616,0;-.067,-3.116,0;-.75,-10.4952,0;-.25,-9.6292,0;-3.366,-7.3301,0;-3.366,-8.3301,0;.4821,-6.8971,0;-.0179,-7.7631,0;.616,-10.1292,0;.116,-10.9952,0;-1.799,-9.3122,0;-2.366,-8.3301,0;-.884,-7.2631,0;1.116,-2.067,0;-4.366,-8.3301,0;-3.116,-9.9952,0;-3.116,-10.8612,0;.366,-5.9641,0;-.366,-8.6962,0;-2.799,-6.5801,0;-.433,-2.25,0;2.1651,-4.25,0;1.5311,-7.5801,0;
Duplicates	CHEMBL5189261
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189261.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189261.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189261.sdf