CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192674 (2535089)

Formula C₂₅H₃₅ClF₃N₅O₈S

MW 658.09

InChIKey DZZXXJLXJQWTGY-WIYKUPSQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

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 -1.45

logP 4.4884

PSA 222.24

MR 147.753

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.78262

PM7_Total_Energy_ev -8680.78854

PM7_Electronic_Energy_ev -93802.21826

PM7_Dipole_Debye 10.50719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.76

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 489.81

PM7_COSMO_Volue_cubic_ang 742.5

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 9.76

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -5.478

PM7_Electronigativity_ev 5.478

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 3.5040266230733303

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

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

InChI 1/C25H35ClF3N5O8S/c1-12(2)9-18(23(38)33-21(13(3)4)22(30)37)32-20(36)11-31-19(35)8-7-17(24(39)40)34-43(41,42)14-5-6-16(26)15(10-14)25(27,28)29/h5-6,10,12-13,17-18,21,34H,7-9,11H2,1-4H3,(H2,30,37)(H,31,35)(H,32,36)(H,33,38)(H,39,40)/f/h31-33,39H,30H2

InChI_3D 1S/C25H35ClF3N5O8S/c1-12(2)9-18(23(38)33-21(13(3)4)22(30)37)32-20(36)11-31-19(35)8-7-17(24(39)40)34-43(41,42)14-5-6-16(26)15(10-14)25(27,28)29/h5-6,10,12-13,17-18,21,34H,7-9,11H2,1-4H3,(H2,30,37)(H,31,35)(H,32,36)(H,33,38)(H,39,40)/t17-,18-,21-/m0/s1

AuxInfo 1/1/N:12,13,14,15,1,2,18,16,19,3,17,23,24,5,4,6,22,21,7,8,20,9,10,11,25,43,39,40,41,26,27,28,29,30,31,32,33,34,35,38,36,37,42/E:(1,2)(3,4)(27,28,29)(39,40)(41,42)/F:12,13,14,15,1,2,18,16,19,3,17,23,24,5,4,6,22,21,7,8,20,9,10,11,25,43,39,40,41,26,27,28,29,30,31,32,33,34,38,35,36,37,42/E:(1,2)(3,4)(27,28,29)(41,42)/CRV:43.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;;s7;s8;s16;;s9;s10s19;s11s18;s12s13s19;s14s15s20;s4;s9;s7s17;s8s21;s10s20;s22;d7;d8;d9;d10;d11;;;s11;s25;s25;s25;s5s30d36d37;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;s21;s22;s23;s24;s26;s26;s27;s28;s29;s30;s38;/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,-5.9641,0;-1.5,-9.3301,0;-3.366,-7.8301,0;-1.7321,-3,0;-5.366,-5.8301,0;-6.366,-6.8301,0;-3.5,-10.3301,0;-2.5,-11.3301,0;.134,-4.2321,0;-.866,-5.9641,0;-.366,-3.366,0;-4.366,-6.8301,0;-2.5,-9.3301,0;-3.366,-6.8301,0;-.866,-2.5,0;-5.366,-6.8301,0;-2.5,-10.3301,0;1.735,2.0001,0;-1,-8.4641,0;.134,-5.9641,0;-2.366,-6.8301,0;-2.5,-8.3301,0;0,-2,0;1.634,-5.0981,0;-2.366,-5.0981,0;-1,-10.1962,0;-4.232,-8.3301,0;-1.7321,-4,0;-1,-1,0;1,-1,0;-2.5981,-2.5,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-5.866,-5.8301,0;-4.866,-5.8301,0;-5.366,-5.3301,0;-6.366,-7.3301,0;-6.366,-6.3301,0;-6.866,-6.8301,0;-3.5,-9.8301,0;-3.5,-10.8301,0;-4,-10.3301,0;-3,-11.3301,0;-2,-11.3301,0;-2.5,-11.8301,0;-.299,-4.4821,0;.567,-3.9821,0;-.866,-5.4641,0;-.866,-6.4641,0;-.799,-3.616,0;.067,-3.116,0;-4.366,-7.3301,0;-4.366,-6.3301,0;-3,-9.3301,0;-3.366,-6.3301,0;-1.116,-2.067,0;-5.366,-7.3301,0;-2,-10.3301,0;-1.25,-8.0311,0;-.5,-8.4641,0;.384,-6.3971,0;-2.116,-7.2631,0;-2.067,-8.0801,0;.433,-2.25,0;-3.0311,-2.75,0;

Duplicates CHEMBL5192674

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192674.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192674.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192674.sdf

Formula	C₂₅H₃₅ClF₃N₅O₈S
MW	658.09
InChIKey	DZZXXJLXJQWTGY-WIYKUPSQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
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	-1.45
logP	4.4884
PSA	222.24
MR	147.753
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.78262
PM7_Total_Energy_ev	-8680.78854
PM7_Electronic_Energy_ev	-93802.21826
PM7_Dipole_Debye	10.50719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.76
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	489.81
PM7_COSMO_Volue_cubic_ang	742.5
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	9.76
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-5.478
PM7_Electronigativity_ev	5.478
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	3.5040266230733303
OPENEYE_Name	(2~{S})-5-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-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)NCC(=O)NC(C(=O)NC(C(=O)N)C(C)C)CC(C)C)C(F)(F)F)Cl
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N)C(C)C)NC(=O)CNC(=O)CC[C@@H](C(=O)O)NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl)C
InChI	1/C25H35ClF3N5O8S/c1-12(2)9-18(23(38)33-21(13(3)4)22(30)37)32-20(36)11-31-19(35)8-7-17(24(39)40)34-43(41,42)14-5-6-16(26)15(10-14)25(27,28)29/h5-6,10,12-13,17-18,21,34H,7-9,11H2,1-4H3,(H2,30,37)(H,31,35)(H,32,36)(H,33,38)(H,39,40)/f/h31-33,39H,30H2
InChI_3D	1S/C25H35ClF3N5O8S/c1-12(2)9-18(23(38)33-21(13(3)4)22(30)37)32-20(36)11-31-19(35)8-7-17(24(39)40)34-43(41,42)14-5-6-16(26)15(10-14)25(27,28)29/h5-6,10,12-13,17-18,21,34H,7-9,11H2,1-4H3,(H2,30,37)(H,31,35)(H,32,36)(H,33,38)(H,39,40)/t17-,18-,21-/m0/s1
AuxInfo	1/1/N:12,13,14,15,1,2,18,16,19,3,17,23,24,5,4,6,22,21,7,8,20,9,10,11,25,43,39,40,41,26,27,28,29,30,31,32,33,34,35,38,36,37,42/E:(1,2)(3,4)(27,28,29)(39,40)(41,42)/F:12,13,14,15,1,2,18,16,19,3,17,23,24,5,4,6,22,21,7,8,20,9,10,11,25,43,39,40,41,26,27,28,29,30,31,32,33,34,38,35,36,37,42/E:(1,2)(3,4)(27,28,29)(41,42)/CRV:43.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;;s7;s8;s16;;s9;s10s19;s11s18;s12s13s19;s14s15s20;s4;s9;s7s17;s8s21;s10s20;s22;d7;d8;d9;d10;d11;;;s11;s25;s25;s25;s5s30d36d37;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;s21;s22;s23;s24;s26;s26;s27;s28;s29;s30;s38;/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,-5.9641,0;-1.5,-9.3301,0;-3.366,-7.8301,0;-1.7321,-3,0;-5.366,-5.8301,0;-6.366,-6.8301,0;-3.5,-10.3301,0;-2.5,-11.3301,0;.134,-4.2321,0;-.866,-5.9641,0;-.366,-3.366,0;-4.366,-6.8301,0;-2.5,-9.3301,0;-3.366,-6.8301,0;-.866,-2.5,0;-5.366,-6.8301,0;-2.5,-10.3301,0;1.735,2.0001,0;-1,-8.4641,0;.134,-5.9641,0;-2.366,-6.8301,0;-2.5,-8.3301,0;0,-2,0;1.634,-5.0981,0;-2.366,-5.0981,0;-1,-10.1962,0;-4.232,-8.3301,0;-1.7321,-4,0;-1,-1,0;1,-1,0;-2.5981,-2.5,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-5.866,-5.8301,0;-4.866,-5.8301,0;-5.366,-5.3301,0;-6.366,-7.3301,0;-6.366,-6.3301,0;-6.866,-6.8301,0;-3.5,-9.8301,0;-3.5,-10.8301,0;-4,-10.3301,0;-3,-11.3301,0;-2,-11.3301,0;-2.5,-11.8301,0;-.299,-4.4821,0;.567,-3.9821,0;-.866,-5.4641,0;-.866,-6.4641,0;-.799,-3.616,0;.067,-3.116,0;-4.366,-7.3301,0;-4.366,-6.3301,0;-3,-9.3301,0;-3.366,-6.3301,0;-1.116,-2.067,0;-5.366,-7.3301,0;-2,-10.3301,0;-1.25,-8.0311,0;-.5,-8.4641,0;.384,-6.3971,0;-2.116,-7.2631,0;-2.067,-8.0801,0;.433,-2.25,0;-3.0311,-2.75,0;
Duplicates	CHEMBL5192674
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192674.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192674.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192674.sdf