CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194996_p0 (2537658)

Formula C₄₂H₄₉F₃N₆O₆

MW 790.89

InChIKey CPYBVFJFEOXZIX-WNLXLMLMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 6.3

logP 8.6223

PSA 186.9

MR 207.805

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.1779

PM7_Total_Energy_ev -10107.44653

PM7_Electronic_Energy_ev -112280.83505

PM7_Dipole_Debye 3.49427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 745.7

PM7_COSMO_Volue_cubic_ang 958.76

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 3.1785600298507464

OPENEYE_Name phenyl ~{N}-[(1~{S})-5-amino-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-(benzylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamate

SMILES c1ccc(cc1)CNC(=O)C(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)Oc4ccccc4

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)Oc1ccccc1)CCCCN

InChI 1/C42H49F3N6O6/c43-42(44,45)32-21-17-30(18-22-32)28-56-33-23-19-31(20-24-33)37(40(54)48-27-29-11-3-1-4-12-29)51-39(53)35(15-7-9-25-46)49-38(52)36(16-8-10-26-47)50-41(55)57-34-13-5-2-6-14-34/h1-6,11-14,17-24,35-37H,7-10,15-16,25-28,46-47H2,(H,48,54)(H,49,52)(H,50,55)(H,51,53)/f/h48-51H

InChI_3D 1S/C42H49F3N6O6/c43-42(44,45)32-21-17-30(18-22-32)28-56-33-23-19-31(20-24-33)37(40(54)48-27-29-11-3-1-4-12-29)51-39(53)35(15-7-9-25-46)49-38(52)36(16-8-10-26-47)50-41(55)57-34-13-5-2-6-14-34/h1-6,11-14,17-24,35-37H,7-10,15-16,25-28,46-47H2,(H,48,54)(H,49,52)(H,50,55)(H,51,53)/t35-,36-,37-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,31,32,33,34,7,8,15,16,35,36,9,10,13,14,11,12,17,18,37,38,29,30,19,20,21,22,24,23,40,41,39,27,26,25,28,42,55,56,57,43,44,45,47,48,46,51,50,49,52,54,53/E:(3,4)(5,6)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(43,44,45)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;;;s5;d6;d13;s14;d7s8;s9d10;s13d14;s11d12;d15s16;s17d18;;;;;s19;s20;;;s31;s32;s31;s32;s33;s34;s21s25;s26s35;s27s36;s22;s37;s38;s25s29;s26s39;s27s40;s28s41;d25;d26;d27;d28;s23s28;s24s30;s42;s42;s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s43;s43;s44;s44;s45;s46;s47;s48;/rC:;9.3391,9.5156,0;-.8675,.4975,0;.8675,.4975,0;9.342,8.5156,0;8.4745,10.0181,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,10.7683,0;-.8631,12.2708,0;-2.6012,11.2709,0;-1.7337,12.7734,0;-.0015,7.7579,0;1.7335,7.7579,0;8.4715,8.013,0;7.604,9.5155,0;-.0015,8.7631,0;1.7335,8.7631,0;0,2.0104,0;-.866,11.2708,0;.866,7.2604,0;-2.6071,12.276,0;7.5981,8.5104,0;.866,9.2708,0;.866,4.5104,0;2.366,4.6444,0;4.866,5.5104,0;6.7321,7.0104,0;0,3.0104,0;0,10.7708,0;3.366,2.6444,0;6.866,4.5104,0;3.366,1.6444,0;6.866,3.5104,0;3.366,3.6444,0;6.866,5.5104,0;3.366,.6444,0;6.866,2.5104,0;.866,5.5104,0;3.366,4.6444,0;5.866,5.5104,0;-3.4731,12.776,0;3.366,-.3556,0;6.866,1.5104,0;0,4.0104,0;1.866,5.5104,0;4.366,4.6444,0;5.866,6.5104,0;1.7321,4.0104,0;1.866,3.7783,0;4.366,6.3764,0;7.5981,6.5104,0;6.7321,8.0104,0;.866,10.2708,0;-3.9731,11.91,0;-2.9731,13.642,0;-4.3391,13.276,0;0,-.5,0;9.7721,9.7656,0;-1.3001,.2469,0;1.3001,.2469,0;9.7754,8.2662,0;8.4753,10.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,10.2683,0;-.4297,12.5202,0;-3.0334,11.0196,0;-1.7322,13.2734,0;-.4341,7.5073,0;2.1662,7.5073,0;8.473,7.513,0;7.1717,9.7668,0;-.4352,9.0118,0;2.1673,9.0118,0;-.5,3.0104,0;.5,3.0104,0;.25,11.2038,0;-.25,10.3378,0;3.866,2.6444,0;2.866,2.6444,0;6.366,4.5104,0;7.366,4.5104,0;2.866,1.6444,0;3.866,1.6444,0;6.366,3.5104,0;7.366,3.5104,0;3.866,3.6444,0;2.866,3.6444,0;6.866,6.0104,0;7.366,5.5104,0;2.866,.6444,0;3.866,.6444,0;6.366,2.5104,0;7.366,2.5104,0;.366,5.5104,0;3.366,5.1444,0;5.866,5.0104,0;2.933,-.6056,0;3.799,-.6056,0;6.433,1.2604,0;7.299,1.2604,0;-.433,4.2604,0;2.116,5.9434,0;4.616,4.2114,0;5.433,6.7604,0;

Duplicates CHEMBL5194996_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194996_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194996_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194996_p0.sdf

Formula	C₄₂H₄₉F₃N₆O₆
MW	790.89
InChIKey	CPYBVFJFEOXZIX-WNLXLMLMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	6.3
logP	8.6223
PSA	186.9
MR	207.805
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.1779
PM7_Total_Energy_ev	-10107.44653
PM7_Electronic_Energy_ev	-112280.83505
PM7_Dipole_Debye	3.49427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	745.7
PM7_COSMO_Volue_cubic_ang	958.76
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	3.1785600298507464
OPENEYE_Name	phenyl ~{N}-[(1~{S})-5-amino-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-(benzylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamate
SMILES	c1ccc(cc1)CNC(=O)C(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)Oc4ccccc4
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)Oc1ccccc1)CCCCN
InChI	1/C42H49F3N6O6/c43-42(44,45)32-21-17-30(18-22-32)28-56-33-23-19-31(20-24-33)37(40(54)48-27-29-11-3-1-4-12-29)51-39(53)35(15-7-9-25-46)49-38(52)36(16-8-10-26-47)50-41(55)57-34-13-5-2-6-14-34/h1-6,11-14,17-24,35-37H,7-10,15-16,25-28,46-47H2,(H,48,54)(H,49,52)(H,50,55)(H,51,53)/f/h48-51H
InChI_3D	1S/C42H49F3N6O6/c43-42(44,45)32-21-17-30(18-22-32)28-56-33-23-19-31(20-24-33)37(40(54)48-27-29-11-3-1-4-12-29)51-39(53)35(15-7-9-25-46)49-38(52)36(16-8-10-26-47)50-41(55)57-34-13-5-2-6-14-34/h1-6,11-14,17-24,35-37H,7-10,15-16,25-28,46-47H2,(H,48,54)(H,49,52)(H,50,55)(H,51,53)/t35-,36-,37-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,31,32,33,34,7,8,15,16,35,36,9,10,13,14,11,12,17,18,37,38,29,30,19,20,21,22,24,23,40,41,39,27,26,25,28,42,55,56,57,43,44,45,47,48,46,51,50,49,52,54,53/E:(3,4)(5,6)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(43,44,45)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;;;s5;d6;d13;s14;d7s8;s9d10;s13d14;s11d12;d15s16;s17d18;;;;;s19;s20;;;s31;s32;s31;s32;s33;s34;s21s25;s26s35;s27s36;s22;s37;s38;s25s29;s26s39;s27s40;s28s41;d25;d26;d27;d28;s23s28;s24s30;s42;s42;s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s43;s43;s44;s44;s45;s46;s47;s48;/rC:;9.3391,9.5156,0;-.8675,.4975,0;.8675,.4975,0;9.342,8.5156,0;8.4745,10.0181,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,10.7683,0;-.8631,12.2708,0;-2.6012,11.2709,0;-1.7337,12.7734,0;-.0015,7.7579,0;1.7335,7.7579,0;8.4715,8.013,0;7.604,9.5155,0;-.0015,8.7631,0;1.7335,8.7631,0;0,2.0104,0;-.866,11.2708,0;.866,7.2604,0;-2.6071,12.276,0;7.5981,8.5104,0;.866,9.2708,0;.866,4.5104,0;2.366,4.6444,0;4.866,5.5104,0;6.7321,7.0104,0;0,3.0104,0;0,10.7708,0;3.366,2.6444,0;6.866,4.5104,0;3.366,1.6444,0;6.866,3.5104,0;3.366,3.6444,0;6.866,5.5104,0;3.366,.6444,0;6.866,2.5104,0;.866,5.5104,0;3.366,4.6444,0;5.866,5.5104,0;-3.4731,12.776,0;3.366,-.3556,0;6.866,1.5104,0;0,4.0104,0;1.866,5.5104,0;4.366,4.6444,0;5.866,6.5104,0;1.7321,4.0104,0;1.866,3.7783,0;4.366,6.3764,0;7.5981,6.5104,0;6.7321,8.0104,0;.866,10.2708,0;-3.9731,11.91,0;-2.9731,13.642,0;-4.3391,13.276,0;0,-.5,0;9.7721,9.7656,0;-1.3001,.2469,0;1.3001,.2469,0;9.7754,8.2662,0;8.4753,10.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,10.2683,0;-.4297,12.5202,0;-3.0334,11.0196,0;-1.7322,13.2734,0;-.4341,7.5073,0;2.1662,7.5073,0;8.473,7.513,0;7.1717,9.7668,0;-.4352,9.0118,0;2.1673,9.0118,0;-.5,3.0104,0;.5,3.0104,0;.25,11.2038,0;-.25,10.3378,0;3.866,2.6444,0;2.866,2.6444,0;6.366,4.5104,0;7.366,4.5104,0;2.866,1.6444,0;3.866,1.6444,0;6.366,3.5104,0;7.366,3.5104,0;3.866,3.6444,0;2.866,3.6444,0;6.866,6.0104,0;7.366,5.5104,0;2.866,.6444,0;3.866,.6444,0;6.366,2.5104,0;7.366,2.5104,0;.366,5.5104,0;3.366,5.1444,0;5.866,5.0104,0;2.933,-.6056,0;3.799,-.6056,0;6.433,1.2604,0;7.299,1.2604,0;-.433,4.2604,0;2.116,5.9434,0;4.616,4.2114,0;5.433,6.7604,0;
Duplicates	CHEMBL5194996_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194996_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194996_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194996_p0.sdf