CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194462 (2537074)

Formula C₂₄H₃₃ClF₃N₅O₈S

MW 644.07

InChIKey ANUXINVPZCWBPX-GCHICUKSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 19

Unbranched_Chain 2

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 -1.66

logP 4.2408

PSA 222.24

MR 142.946

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.85013

PM7_Total_Energy_ev -8530.55508

PM7_Electronic_Energy_ev -88680.03724

PM7_Dipole_Debye 7.04102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.651

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 498.7

PM7_COSMO_Volue_cubic_ang 723.27

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.651

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -5.4565

PM7_Electronigativity_ev 5.4565

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 3.5490990880915483

OPENEYE_Name (2~{S})-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]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)C)CC(C)C)C)C(F)(F)F)Cl

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N)C)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/C24H33ClF3N5O8S/c1-11(2)9-18(22(37)31-12(3)20(29)35)32-21(36)13(4)30-19(34)8-7-17(23(38)39)33-42(40,41)14-5-6-16(25)15(10-14)24(26,27)28/h5-6,10-13,17-18,33H,7-9H2,1-4H3,(H2,29,35)(H,30,34)(H,31,37)(H,32,36)(H,38,39)/f/h30-32,38H,29H2

InChI_3D 1S/C24H33ClF3N5O8S/c1-11(2)9-18(22(37)31-12(3)20(29)35)32-21(36)13(4)30-19(34)8-7-17(23(38)39)33-42(40,41)14-5-6-16(25)15(10-14)24(26,27)28/h5-6,10-13,17-18,33H,7-9H2,1-4H3,(H2,29,35)(H,30,34)(H,31,37)(H,32,36)(H,38,39)/t12-,13-,17-,18-/m0/s1

AuxInfo 1/1/N:14,15,12,13,1,2,17,16,18,3,23,19,20,5,4,6,22,21,7,8,9,10,11,24,42,38,39,40,25,26,27,28,29,30,31,32,33,34,37,35,36,41/E:(1,2)(26,27,28)(38,39)(40,41)/F:14,15,12,13,1,2,17,16,18,3,23,19,20,5,4,6,22,21,7,8,9,10,11,24,42,38,39,40,25,26,27,28,29,30,31,32,33,37,34,35,36,41/E:(1,2)(26,27,28)(40,41)/CRV:42.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;;s7;s16;;s8s12;s9s13;s10s18;s11s17;s14s15s18;s4;s8;s7s20;s10s19;s9s21;s22;d7;d8;d9;d10;d11;;;s11;s24;s24;s24;s5s29d35d36;s6;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s26;s27;s28;s29;s37;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.4641,-4,0;1.0981,-9.0981,0;3.8301,-6.366,0;2.9641,-7.5981,0;.366,-3.366,0;2.0981,-10.0981,0;4.8301,-4.634,0;5.0622,-9.9641,0;6.4282,-9.5981,0;2.5981,-3.5,0;1.7321,-3,0;4.6962,-8.5981,0;2.0981,-9.0981,0;4.3301,-5.5,0;3.8301,-8.0981,0;.866,-2.5,0;5.5622,-9.0981,0;1.735,2.0001,0;.5981,-9.9641,0;3.4641,-5,0;2.0981,-8.0981,0;4.3301,-7.2321,0;0,-2,0;4.3301,-3.5,0;.5981,-8.2321,0;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;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.5981,-10.0981,0;1.5981,-10.0981,0;2.0981,-10.5981,0;5.2631,-4.884,0;4.3971,-4.384,0;5.0801,-4.201,0;4.6292,-9.7141,0;5.4952,-10.2141,0;4.8122,-10.3971,0;6.1782,-10.0311,0;6.6782,-9.1651,0;6.8612,-9.8481,0;2.8481,-3.067,0;2.3481,-3.933,0;1.9821,-2.567,0;1.4821,-3.433,0;4.4462,-9.0311,0;4.9462,-8.1651,0;2.5981,-9.0981,0;4.7631,-5.75,0;3.5801,-8.5311,0;1.116,-2.067,0;5.8122,-8.6651,0;.0981,-9.9641,0;.8481,-10.3971,0;3.0311,-5.25,0;1.6651,-7.8481,0;4.8301,-7.2321,0;-.433,-2.25,0;-.884,-3.799,0;

Duplicates CHEMBL5194462

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194462.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194462.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194462.sdf

Formula	C₂₄H₃₃ClF₃N₅O₈S
MW	644.07
InChIKey	ANUXINVPZCWBPX-GCHICUKSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	19
Unbranched_Chain	2
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	-1.66
logP	4.2408
PSA	222.24
MR	142.946
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.85013
PM7_Total_Energy_ev	-8530.55508
PM7_Electronic_Energy_ev	-88680.03724
PM7_Dipole_Debye	7.04102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.651
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	498.7
PM7_COSMO_Volue_cubic_ang	723.27
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.651
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-5.4565
PM7_Electronigativity_ev	5.4565
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	3.5490990880915483
OPENEYE_Name	(2~{S})-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]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)C)CC(C)C)C)C(F)(F)F)Cl
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N)C)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/C24H33ClF3N5O8S/c1-11(2)9-18(22(37)31-12(3)20(29)35)32-21(36)13(4)30-19(34)8-7-17(23(38)39)33-42(40,41)14-5-6-16(25)15(10-14)24(26,27)28/h5-6,10-13,17-18,33H,7-9H2,1-4H3,(H2,29,35)(H,30,34)(H,31,37)(H,32,36)(H,38,39)/f/h30-32,38H,29H2
InChI_3D	1S/C24H33ClF3N5O8S/c1-11(2)9-18(22(37)31-12(3)20(29)35)32-21(36)13(4)30-19(34)8-7-17(23(38)39)33-42(40,41)14-5-6-16(25)15(10-14)24(26,27)28/h5-6,10-13,17-18,33H,7-9H2,1-4H3,(H2,29,35)(H,30,34)(H,31,37)(H,32,36)(H,38,39)/t12-,13-,17-,18-/m0/s1
AuxInfo	1/1/N:14,15,12,13,1,2,17,16,18,3,23,19,20,5,4,6,22,21,7,8,9,10,11,24,42,38,39,40,25,26,27,28,29,30,31,32,33,34,37,35,36,41/E:(1,2)(26,27,28)(38,39)(40,41)/F:14,15,12,13,1,2,17,16,18,3,23,19,20,5,4,6,22,21,7,8,9,10,11,24,42,38,39,40,25,26,27,28,29,30,31,32,33,37,34,35,36,41/E:(1,2)(26,27,28)(40,41)/CRV:42.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;;s7;s16;;s8s12;s9s13;s10s18;s11s17;s14s15s18;s4;s8;s7s20;s10s19;s9s21;s22;d7;d8;d9;d10;d11;;;s11;s24;s24;s24;s5s29d35d36;s6;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s26;s27;s28;s29;s37;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.4641,-4,0;1.0981,-9.0981,0;3.8301,-6.366,0;2.9641,-7.5981,0;.366,-3.366,0;2.0981,-10.0981,0;4.8301,-4.634,0;5.0622,-9.9641,0;6.4282,-9.5981,0;2.5981,-3.5,0;1.7321,-3,0;4.6962,-8.5981,0;2.0981,-9.0981,0;4.3301,-5.5,0;3.8301,-8.0981,0;.866,-2.5,0;5.5622,-9.0981,0;1.735,2.0001,0;.5981,-9.9641,0;3.4641,-5,0;2.0981,-8.0981,0;4.3301,-7.2321,0;0,-2,0;4.3301,-3.5,0;.5981,-8.2321,0;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;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.5981,-10.0981,0;1.5981,-10.0981,0;2.0981,-10.5981,0;5.2631,-4.884,0;4.3971,-4.384,0;5.0801,-4.201,0;4.6292,-9.7141,0;5.4952,-10.2141,0;4.8122,-10.3971,0;6.1782,-10.0311,0;6.6782,-9.1651,0;6.8612,-9.8481,0;2.8481,-3.067,0;2.3481,-3.933,0;1.9821,-2.567,0;1.4821,-3.433,0;4.4462,-9.0311,0;4.9462,-8.1651,0;2.5981,-9.0981,0;4.7631,-5.75,0;3.5801,-8.5311,0;1.116,-2.067,0;5.8122,-8.6651,0;.0981,-9.9641,0;.8481,-10.3971,0;3.0311,-5.25,0;1.6651,-7.8481,0;4.8301,-7.2321,0;-.433,-2.25,0;-.884,-3.799,0;
Duplicates	CHEMBL5194462
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194462.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194462.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194462.sdf