CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185905 (2527723)

Formula C₂₃H₃₁ClF₃N₅O₈S₂

MW 662.1

InChIKey ZDBUJECMHOFRFE-XVMROLGZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 20

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 -2.33

logP 3.9478

PSA 247.54

MR 145.73

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -504.3072

PM7_Total_Energy_ev -8557.21251

PM7_Electronic_Energy_ev -89918.01526

PM7_Dipole_Debye 6.30449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -1.229

PM7_COSMO_Area_square_ang 480.33

PM7_COSMO_Volue_cubic_ang 723.81

PM7_Electron_Affinity_ev 1.229

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 3.2586935528120713

OPENEYE_Name (2~{S})-5-[[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]amino]-1-methyl-2-oxo-ethyl]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)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)C

InChI 1/C23H31ClF3N5O8S2/c1-11(20(35)30-12(2)21(36)31-16(19(28)34)8-9-41-3)29-18(33)7-6-17(22(37)38)32-42(39,40)13-4-5-15(24)14(10-13)23(25,26)27/h4-5,10-12,16-17,32H,6-9H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)(H,31,36)(H,37,38)/f/h29-31,37H,28H2

InChI_3D 1S/C23H31ClF3N5O8S2/c1-11(20(35)30-12(2)21(36)31-16(19(28)34)8-9-41-3)29-18(33)7-6-17(22(37)38)32-42(39,40)13-4-5-15(24)14(10-13)23(25,26)27/h4-5,10-12,16-17,32H,6-9H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)(H,31,36)(H,37,38)/t11-,12-,16-,17-/m0/s1

AuxInfo 1/1/N:13,12,14,1,2,16,15,17,18,3,21,20,5,4,6,19,22,7,8,10,9,11,23,42,37,38,39,24,25,27,26,28,29,30,32,31,33,36,34,35,40,41/E:(25,26,27)(37,38)(39,40)/F:13,12,14,1,2,16,15,17,18,3,21,20,5,4,6,19,22,7,8,10,9,11,23,42,37,38,39,24,25,27,26,28,29,30,32,31,36,33,34,35,40,41/E:(25,26,27)(39,40)/CRV:42.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;s7;s15;;s17;s8s17;s9s12;s10s13;s11s16;s4;s8;s7s21;s9s19;s10s20;s22;d7;d8;d9;d10;d11;;;s11;s23;s23;s23;s14s18;s5s28d34d35;s6;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s25;s26;s27;s28;s36;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.634,-5.0981,0;-7.5981,-6.6962,0;-5.232,-6.3301,0;-3,-5.4641,0;1.366,-1.634,0;-4.232,-4.5981,0;-1.2679,-6.4641,0;-7.366,-10.2942,0;-.134,-4.2321,0;.366,-3.366,0;-5.866,-7.6962,0;-6.366,-8.5622,0;-6.732,-7.1962,0;-4.732,-5.4641,0;-2.134,-5.9641,0;.866,-2.5,0;1.735,2.0001,0;-8.4641,-7.1962,0;-1.634,-5.0981,0;-6.232,-6.3301,0;-3.866,-5.9641,0;0,-2,0;-.134,-5.9641,0;-7.5981,-5.6962,0;-4.732,-7.1962,0;-3,-4.4641,0;.866,-.7679,0;-1,-1,0;1,-1,0;2.366,-1.634,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-6.866,-9.4282,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-3.799,-4.8481,0;-4.6651,-4.3481,0;-3.982,-4.1651,0;-1.0179,-6.0311,0;-1.5179,-6.8971,0;-.8349,-6.7141,0;-6.933,-10.5442,0;-7.799,-10.0442,0;-7.616,-10.7272,0;.299,-4.4821,0;-.567,-3.9821,0;.799,-3.616,0;-.067,-3.116,0;-5.433,-7.9462,0;-5.616,-7.2631,0;-5.933,-8.8122,0;-6.799,-8.3122,0;-6.982,-7.6292,0;-5.1651,-5.2141,0;-2.384,-6.3971,0;1.299,-2.75,0;-8.4641,-7.6962,0;-8.8971,-6.9462,0;-1.884,-4.6651,0;-6.482,-5.8971,0;-3.866,-6.4641,0;-.433,-2.25,0;2.616,-1.201,0;

Duplicates CHEMBL5185905

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185905.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185905.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185905.sdf

Formula	C₂₃H₃₁ClF₃N₅O₈S₂
MW	662.1
InChIKey	ZDBUJECMHOFRFE-XVMROLGZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	20
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	-2.33
logP	3.9478
PSA	247.54
MR	145.73
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-504.3072
PM7_Total_Energy_ev	-8557.21251
PM7_Electronic_Energy_ev	-89918.01526
PM7_Dipole_Debye	6.30449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-1.229
PM7_COSMO_Area_square_ang	480.33
PM7_COSMO_Volue_cubic_ang	723.81
PM7_Electron_Affinity_ev	1.229
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	3.2586935528120713
OPENEYE_Name	(2~{S})-5-[[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]amino]-1-methyl-2-oxo-ethyl]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)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)C
InChI	1/C23H31ClF3N5O8S2/c1-11(20(35)30-12(2)21(36)31-16(19(28)34)8-9-41-3)29-18(33)7-6-17(22(37)38)32-42(39,40)13-4-5-15(24)14(10-13)23(25,26)27/h4-5,10-12,16-17,32H,6-9H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)(H,31,36)(H,37,38)/f/h29-31,37H,28H2
InChI_3D	1S/C23H31ClF3N5O8S2/c1-11(20(35)30-12(2)21(36)31-16(19(28)34)8-9-41-3)29-18(33)7-6-17(22(37)38)32-42(39,40)13-4-5-15(24)14(10-13)23(25,26)27/h4-5,10-12,16-17,32H,6-9H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)(H,31,36)(H,37,38)/t11-,12-,16-,17-/m0/s1
AuxInfo	1/1/N:13,12,14,1,2,16,15,17,18,3,21,20,5,4,6,19,22,7,8,10,9,11,23,42,37,38,39,24,25,27,26,28,29,30,32,31,33,36,34,35,40,41/E:(25,26,27)(37,38)(39,40)/F:13,12,14,1,2,16,15,17,18,3,21,20,5,4,6,19,22,7,8,10,9,11,23,42,37,38,39,24,25,27,26,28,29,30,32,31,36,33,34,35,40,41/E:(25,26,27)(39,40)/CRV:42.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;s7;s15;;s17;s8s17;s9s12;s10s13;s11s16;s4;s8;s7s21;s9s19;s10s20;s22;d7;d8;d9;d10;d11;;;s11;s23;s23;s23;s14s18;s5s28d34d35;s6;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s25;s26;s27;s28;s36;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.634,-5.0981,0;-7.5981,-6.6962,0;-5.232,-6.3301,0;-3,-5.4641,0;1.366,-1.634,0;-4.232,-4.5981,0;-1.2679,-6.4641,0;-7.366,-10.2942,0;-.134,-4.2321,0;.366,-3.366,0;-5.866,-7.6962,0;-6.366,-8.5622,0;-6.732,-7.1962,0;-4.732,-5.4641,0;-2.134,-5.9641,0;.866,-2.5,0;1.735,2.0001,0;-8.4641,-7.1962,0;-1.634,-5.0981,0;-6.232,-6.3301,0;-3.866,-5.9641,0;0,-2,0;-.134,-5.9641,0;-7.5981,-5.6962,0;-4.732,-7.1962,0;-3,-4.4641,0;.866,-.7679,0;-1,-1,0;1,-1,0;2.366,-1.634,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-6.866,-9.4282,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-3.799,-4.8481,0;-4.6651,-4.3481,0;-3.982,-4.1651,0;-1.0179,-6.0311,0;-1.5179,-6.8971,0;-.8349,-6.7141,0;-6.933,-10.5442,0;-7.799,-10.0442,0;-7.616,-10.7272,0;.299,-4.4821,0;-.567,-3.9821,0;.799,-3.616,0;-.067,-3.116,0;-5.433,-7.9462,0;-5.616,-7.2631,0;-5.933,-8.8122,0;-6.799,-8.3122,0;-6.982,-7.6292,0;-5.1651,-5.2141,0;-2.384,-6.3971,0;1.299,-2.75,0;-8.4641,-7.6962,0;-8.8971,-6.9462,0;-1.884,-4.6651,0;-6.482,-5.8971,0;-3.866,-6.4641,0;-.433,-2.25,0;2.616,-1.201,0;
Duplicates	CHEMBL5185905
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185905.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185905.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185905.sdf