CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185901_p0 (2527717)

Formula C₄₂H₄₉F₃N₆O₅

MW 774.89

InChIKey XKDBACPYTCBJMT-WNLXLMLMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 108

Rotat_Bonds 25

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 6.07

logP 8.197

PSA 177.67

MR 207.428

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.69656

PM7_Total_Energy_ev -9812.72778

PM7_Electronic_Energy_ev -111493.2062

PM7_Dipole_Debye 2.32482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 723.9

PM7_COSMO_Volue_cubic_ang 956.5

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 2.9847009202453987

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-anilino-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C(=O)Nc4ccccc4)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccccc1)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN

InChI 1/C42H49F3N6O5/c43-42(44,45)32-21-17-30(18-22-32)28-56-34-23-19-31(20-24-34)38(41(55)48-33-13-5-2-6-14-33)51-40(54)36(16-8-10-26-47)50-39(53)35(15-7-9-25-46)49-37(52)27-29-11-3-1-4-12-29/h1-6,11-14,17-24,35-36,38H,7-10,15-16,25-28,46-47H2,(H,48,55)(H,49,52)(H,50,53)(H,51,54)/f/h48-51H

InChI_3D 1S/C42H49F3N6O5/c43-42(44,45)32-21-17-30(18-22-32)28-56-34-23-19-31(20-24-34)38(41(55)48-33-13-5-2-6-14-33)51-40(54)36(16-8-10-26-47)50-39(53)35(15-7-9-25-46)49-37(52)27-29-11-3-1-4-12-29/h1-6,11-14,17-24,35-36,38H,7-10,15-16,25-28,46-47H2,(H,48,55)(H,49,52)(H,50,53)(H,51,54)/t35-,36-,38-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,32,31,34,33,7,8,15,16,36,35,9,10,13,14,11,12,17,18,38,37,29,30,19,20,21,22,23,24,41,40,25,39,28,27,26,42,54,55,56,44,43,45,47,48,46,49,52,51,50,53/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:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;;;s5;d6;d13;s14;d7s8;s9d10;s13d14;s11d12;d15s16;s17d18;;;;;s19s25;s20;;;s31;s32;s31;s32;s33;s34;s21s26;s27s35;s28s36;s22;s37;s38;s23s26;s27s39;s25s41;s28s40;d25;d26;d27;d28;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:;.2783,9.7424,0;-.8675,.4975,0;.8675,.4975,0;-.2192,8.8749,0;-.2192,10.6099,0;-.8675,1.5027,0;.8675,1.5027,0;-9.4899,11.4731,0;-10.9925,10.6056,0;-9.9925,12.3436,0;-11.4951,11.4761,0;-6.4796,9.7439,0;-6.4796,8.0089,0;-1.2244,8.8749,0;-1.2244,10.61,0;-7.4848,9.7439,0;-7.4848,8.0089,0;0,2.0104,0;-9.9925,10.6085,0;-5.9821,8.8764,0;-10.9977,12.3495,0;-1.7321,9.7424,0;-7.9925,8.8764,0;0,4.0104,0;-3.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;0,3.0104,0;-9.4925,9.7425,0;-4.366,5.3764,0;1.134,5.5104,0;-5.366,5.3764,0;2.134,5.5104,0;-3.366,5.3764,0;.134,5.5104,0;-6.366,5.3764,0;3.134,5.5104,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-11.4977,13.2156,0;-7.366,5.3764,0;4.134,5.5104,0;-2.7321,9.7424,0;-4.2321,7.8764,0;-.866,4.5104,0;-2.366,6.3764,0;.866,4.5104,0;-2.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;-8.9925,8.8764,0;-10.6316,13.7156,0;-12.3637,12.7156,0;-11.9977,14.0816,0;0,-.5,0;.7783,9.7424,0;-1.3001,.2469,0;1.3001,.2469,0;.0315,8.4423,0;.0315,11.0426,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.9899,11.4723,0;-11.2418,10.1722,0;-9.7412,12.7759,0;-11.9951,11.4746,0;-6.2289,10.1766,0;-6.2289,7.5763,0;-1.4731,8.4412,0;-1.4731,11.0437,0;-7.7335,10.1777,0;-7.7335,7.5752,0;-.5,3.0104,0;.5,3.0104,0;-9.9255,9.4925,0;-9.0594,9.9925,0;-4.366,5.8764,0;-4.366,4.8764,0;1.134,6.0104,0;1.134,5.0104,0;-5.366,4.8764,0;-5.366,5.8764,0;2.134,5.0104,0;2.134,6.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;.134,6.0104,0;.134,5.0104,0;-6.366,4.8764,0;-6.366,5.8764,0;3.134,5.0104,0;3.134,6.0104,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.866,6.0104,0;-7.616,4.9434,0;-7.616,5.8094,0;4.384,5.0774,0;4.384,5.9434,0;-2.9821,10.1755,0;-4.6651,7.6264,0;-1.299,4.2604,0;-2.116,6.8094,0;

Duplicates CHEMBL5185901_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185901_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185901_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185901_p0.sdf

Formula	C₄₂H₄₉F₃N₆O₅
MW	774.89
InChIKey	XKDBACPYTCBJMT-WNLXLMLMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	108
Rotat_Bonds	25
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	6.07
logP	8.197
PSA	177.67
MR	207.428
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.69656
PM7_Total_Energy_ev	-9812.72778
PM7_Electronic_Energy_ev	-111493.2062
PM7_Dipole_Debye	2.32482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	723.9
PM7_COSMO_Volue_cubic_ang	956.5
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	2.9847009202453987
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-anilino-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C(=O)Nc4ccccc4)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccccc1)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN
InChI	1/C42H49F3N6O5/c43-42(44,45)32-21-17-30(18-22-32)28-56-34-23-19-31(20-24-34)38(41(55)48-33-13-5-2-6-14-33)51-40(54)36(16-8-10-26-47)50-39(53)35(15-7-9-25-46)49-37(52)27-29-11-3-1-4-12-29/h1-6,11-14,17-24,35-36,38H,7-10,15-16,25-28,46-47H2,(H,48,55)(H,49,52)(H,50,53)(H,51,54)/f/h48-51H
InChI_3D	1S/C42H49F3N6O5/c43-42(44,45)32-21-17-30(18-22-32)28-56-34-23-19-31(20-24-34)38(41(55)48-33-13-5-2-6-14-33)51-40(54)36(16-8-10-26-47)50-39(53)35(15-7-9-25-46)49-37(52)27-29-11-3-1-4-12-29/h1-6,11-14,17-24,35-36,38H,7-10,15-16,25-28,46-47H2,(H,48,55)(H,49,52)(H,50,53)(H,51,54)/t35-,36-,38-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,32,31,34,33,7,8,15,16,36,35,9,10,13,14,11,12,17,18,38,37,29,30,19,20,21,22,23,24,41,40,25,39,28,27,26,42,54,55,56,44,43,45,47,48,46,49,52,51,50,53/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:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;;;s5;d6;d13;s14;d7s8;s9d10;s13d14;s11d12;d15s16;s17d18;;;;;s19s25;s20;;;s31;s32;s31;s32;s33;s34;s21s26;s27s35;s28s36;s22;s37;s38;s23s26;s27s39;s25s41;s28s40;d25;d26;d27;d28;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:;.2783,9.7424,0;-.8675,.4975,0;.8675,.4975,0;-.2192,8.8749,0;-.2192,10.6099,0;-.8675,1.5027,0;.8675,1.5027,0;-9.4899,11.4731,0;-10.9925,10.6056,0;-9.9925,12.3436,0;-11.4951,11.4761,0;-6.4796,9.7439,0;-6.4796,8.0089,0;-1.2244,8.8749,0;-1.2244,10.61,0;-7.4848,9.7439,0;-7.4848,8.0089,0;0,2.0104,0;-9.9925,10.6085,0;-5.9821,8.8764,0;-10.9977,12.3495,0;-1.7321,9.7424,0;-7.9925,8.8764,0;0,4.0104,0;-3.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;0,3.0104,0;-9.4925,9.7425,0;-4.366,5.3764,0;1.134,5.5104,0;-5.366,5.3764,0;2.134,5.5104,0;-3.366,5.3764,0;.134,5.5104,0;-6.366,5.3764,0;3.134,5.5104,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-11.4977,13.2156,0;-7.366,5.3764,0;4.134,5.5104,0;-2.7321,9.7424,0;-4.2321,7.8764,0;-.866,4.5104,0;-2.366,6.3764,0;.866,4.5104,0;-2.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;-8.9925,8.8764,0;-10.6316,13.7156,0;-12.3637,12.7156,0;-11.9977,14.0816,0;0,-.5,0;.7783,9.7424,0;-1.3001,.2469,0;1.3001,.2469,0;.0315,8.4423,0;.0315,11.0426,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.9899,11.4723,0;-11.2418,10.1722,0;-9.7412,12.7759,0;-11.9951,11.4746,0;-6.2289,10.1766,0;-6.2289,7.5763,0;-1.4731,8.4412,0;-1.4731,11.0437,0;-7.7335,10.1777,0;-7.7335,7.5752,0;-.5,3.0104,0;.5,3.0104,0;-9.9255,9.4925,0;-9.0594,9.9925,0;-4.366,5.8764,0;-4.366,4.8764,0;1.134,6.0104,0;1.134,5.0104,0;-5.366,4.8764,0;-5.366,5.8764,0;2.134,5.0104,0;2.134,6.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;.134,6.0104,0;.134,5.0104,0;-6.366,4.8764,0;-6.366,5.8764,0;3.134,5.0104,0;3.134,6.0104,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.866,6.0104,0;-7.616,4.9434,0;-7.616,5.8094,0;4.384,5.0774,0;4.384,5.9434,0;-2.9821,10.1755,0;-4.6651,7.6264,0;-1.299,4.2604,0;-2.116,6.8094,0;
Duplicates	CHEMBL5185901_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185901_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185901_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185901_p0.sdf