CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195486 (2538209)

Formula C₃₂H₃₈ClF₃N₆O₅

MW 679.14

InChIKey VZKICUPLFZECKX-SRBKNDJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 86

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.28

logP 4.80008

PSA 169.29

MR 167.174

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.51877

PM7_Total_Energy_ev -8703.65374

PM7_Electronic_Energy_ev -92089.23017

PM7_Dipole_Debye 3.21606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev -1.578

PM7_COSMO_Area_square_ang 607.6

PM7_COSMO_Volue_cubic_ang 808.98

PM7_Electron_Affinity_ev 1.578

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -5.4685

PM7_Electronigativity_ev 5.4685

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 3.843271076982393

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-benzyl-2-[[4-cyano-2-(trifluoromethyl)phenyl]methylamino]-2-oxo-ethyl]-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]pentanediamide

SMILES C(#N)c1ccc(c(c1)C(F)(F)F)CNC(=O)C(Cc2ccccc2)NC(=O)C(CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl

Canonical_SMILES ClCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1C(F)(F)F)C#N)Cc1ccccc1)CCC(=O)NC(C)(C)C

InChI 1/C32H38ClF3N6O5/c1-31(2,3)42-27(44)12-11-24(40-26(43)13-14-38-28(45)17-33)30(47)41-25(16-20-7-5-4-6-8-20)29(46)39-19-22-10-9-21(18-37)15-23(22)32(34,35)36/h4-10,15,24-25H,11-14,16-17,19H2,1-3H3,(H,38,45)(H,39,46)(H,40,43)(H,41,47)(H,42,44)/f/h38-42H

InChI_3D 1S/C32H38ClF3N6O5/c1-31(2,3)42-27(44)12-11-24(40-26(43)13-14-38-28(45)17-33)30(47)41-25(16-20-7-5-4-6-8-20)29(46)39-19-22-10-9-21(18-37)15-23(22)32(34,35)36/h4-10,15,24-25H,11-14,16-17,19H2,1-3H3,(H,38,45)(H,39,46)(H,40,43)(H,41,47)(H,42,44)/t24-,25-/m0/s1

AuxInfo 1/1/N:19,20,21,2,3,4,6,7,5,8,27,25,24,28,9,22,26,1,23,11,10,12,13,30,29,14,15,16,17,18,32,31,47,44,45,46,33,35,34,36,37,38,39,40,41,42,43/E:(1,2,3)(5,6)(7,8)(34,35,36)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5d9;d6s7;s8;s9d12;;;;;;;;;s11;s12;s14;s15;s16;s25;s24;s17s22;s18s27;s13;s19s20s21;t1;s17s23;s16s28;s14s30;s18s29;s15s32;d14;d15;d16;d17;d18;s31;s31;s31;s26;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s34;s35;s36;s37;s38;/rC:-5.8434,2.6213,0;;-.8675,.4975,0;.8675,.4975,0;-4.1107,2.6301,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2446,3.1302,0;-4.9826,4.1303,0;-4.9796,3.1251,0;0,2.0104,0;-3.2476,4.1354,0;-4.1166,4.6405,0;3.366,6.3764,0;5.5,4.8764,0;2.5,9.8764,0;0,5.0104,0;1.5,4.8764,0;8,5.7425,0;7,4.7425,0;7,6.7425,0;0,3.0104,0;-1.7321,5.0104,0;3.366,7.3764,0;4.5,4.8764,0;2.5,10.8764,0;3.5,4.8764,0;3.366,8.3764,0;0,4.0104,0;2.5,4.8764,0;-4.1195,5.6405,0;7,5.7425,0;-6.7073,2.1175,0;-.866,5.5104,0;3.366,9.3764,0;2.5,5.8764,0;1,4.0104,0;6,5.7425,0;4.232,5.8764,0;6,4.0104,0;1.634,9.3764,0;.866,5.5104,0;1,5.7425,0;-3.1195,5.6435,0;-5.1195,5.6376,0;-4.1225,6.6405,0;2.5,11.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1092,2.1301,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8112,2.8809,0;-5.4171,4.3777,0;8,6.2425,0;8,5.2425,0;8.5,5.7425,0;7.5,4.7425,0;6.5,4.7425,0;7,4.2425,0;6.5,6.7425,0;7.5,6.7425,0;7,7.2425,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,4.5774,0;-1.9821,5.4434,0;2.866,7.3764,0;3.866,7.3764,0;4.5,4.3764,0;4.5,5.3764,0;2,10.8764,0;3,10.8764,0;3.5,4.3764,0;3.5,5.3764,0;2.866,8.3764,0;3.866,8.3764,0;-.5,4.0104,0;2.5,4.3764,0;-.866,6.0104,0;3.799,9.6264,0;2.067,6.1264,0;1.25,3.5774,0;5.75,6.1755,0;

Duplicates CHEMBL5195486

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195486.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195486.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195486.sdf

Formula	C₃₂H₃₈ClF₃N₆O₅
MW	679.14
InChIKey	VZKICUPLFZECKX-SRBKNDJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	86
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.28
logP	4.80008
PSA	169.29
MR	167.174
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.51877
PM7_Total_Energy_ev	-8703.65374
PM7_Electronic_Energy_ev	-92089.23017
PM7_Dipole_Debye	3.21606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	-1.578
PM7_COSMO_Area_square_ang	607.6
PM7_COSMO_Volue_cubic_ang	808.98
PM7_Electron_Affinity_ev	1.578
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-5.4685
PM7_Electronigativity_ev	5.4685
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	3.843271076982393
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-[[4-cyano-2-(trifluoromethyl)phenyl]methylamino]-2-oxo-ethyl]-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]pentanediamide
SMILES	C(#N)c1ccc(c(c1)C(F)(F)F)CNC(=O)C(Cc2ccccc2)NC(=O)C(CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl
Canonical_SMILES	ClCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1C(F)(F)F)C#N)Cc1ccccc1)CCC(=O)NC(C)(C)C
InChI	1/C32H38ClF3N6O5/c1-31(2,3)42-27(44)12-11-24(40-26(43)13-14-38-28(45)17-33)30(47)41-25(16-20-7-5-4-6-8-20)29(46)39-19-22-10-9-21(18-37)15-23(22)32(34,35)36/h4-10,15,24-25H,11-14,16-17,19H2,1-3H3,(H,38,45)(H,39,46)(H,40,43)(H,41,47)(H,42,44)/f/h38-42H
InChI_3D	1S/C32H38ClF3N6O5/c1-31(2,3)42-27(44)12-11-24(40-26(43)13-14-38-28(45)17-33)30(47)41-25(16-20-7-5-4-6-8-20)29(46)39-19-22-10-9-21(18-37)15-23(22)32(34,35)36/h4-10,15,24-25H,11-14,16-17,19H2,1-3H3,(H,38,45)(H,39,46)(H,40,43)(H,41,47)(H,42,44)/t24-,25-/m0/s1
AuxInfo	1/1/N:19,20,21,2,3,4,6,7,5,8,27,25,24,28,9,22,26,1,23,11,10,12,13,30,29,14,15,16,17,18,32,31,47,44,45,46,33,35,34,36,37,38,39,40,41,42,43/E:(1,2,3)(5,6)(7,8)(34,35,36)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5d9;d6s7;s8;s9d12;;;;;;;;;s11;s12;s14;s15;s16;s25;s24;s17s22;s18s27;s13;s19s20s21;t1;s17s23;s16s28;s14s30;s18s29;s15s32;d14;d15;d16;d17;d18;s31;s31;s31;s26;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s34;s35;s36;s37;s38;/rC:-5.8434,2.6213,0;;-.8675,.4975,0;.8675,.4975,0;-4.1107,2.6301,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2446,3.1302,0;-4.9826,4.1303,0;-4.9796,3.1251,0;0,2.0104,0;-3.2476,4.1354,0;-4.1166,4.6405,0;3.366,6.3764,0;5.5,4.8764,0;2.5,9.8764,0;0,5.0104,0;1.5,4.8764,0;8,5.7425,0;7,4.7425,0;7,6.7425,0;0,3.0104,0;-1.7321,5.0104,0;3.366,7.3764,0;4.5,4.8764,0;2.5,10.8764,0;3.5,4.8764,0;3.366,8.3764,0;0,4.0104,0;2.5,4.8764,0;-4.1195,5.6405,0;7,5.7425,0;-6.7073,2.1175,0;-.866,5.5104,0;3.366,9.3764,0;2.5,5.8764,0;1,4.0104,0;6,5.7425,0;4.232,5.8764,0;6,4.0104,0;1.634,9.3764,0;.866,5.5104,0;1,5.7425,0;-3.1195,5.6435,0;-5.1195,5.6376,0;-4.1225,6.6405,0;2.5,11.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1092,2.1301,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8112,2.8809,0;-5.4171,4.3777,0;8,6.2425,0;8,5.2425,0;8.5,5.7425,0;7.5,4.7425,0;6.5,4.7425,0;7,4.2425,0;6.5,6.7425,0;7.5,6.7425,0;7,7.2425,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,4.5774,0;-1.9821,5.4434,0;2.866,7.3764,0;3.866,7.3764,0;4.5,4.3764,0;4.5,5.3764,0;2,10.8764,0;3,10.8764,0;3.5,4.3764,0;3.5,5.3764,0;2.866,8.3764,0;3.866,8.3764,0;-.5,4.0104,0;2.5,4.3764,0;-.866,6.0104,0;3.799,9.6264,0;2.067,6.1264,0;1.25,3.5774,0;5.75,6.1755,0;
Duplicates	CHEMBL5195486
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195486.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195486.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195486.sdf