CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188907_p0 (2530914)

Formula C₄₃H₅₁F₃N₆O₅

MW 788.91

InChIKey CUISCDZOVDFHTO-BGNHVWRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 111

Rotat_Bonds 26

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 6.13

logP 8.1926

PSA 177.67

MR 210.697

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.29261

PM7_Total_Energy_ev -9962.35891

PM7_Electronic_Energy_ev -120786.6532

PM7_Dipole_Debye 9.50175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 700.24

PM7_COSMO_Volue_cubic_ang 1007.03

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 2.98218541295306

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-oxo-1-phenyl-2-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccccc2)C(=O)NCc3cccc(c3)OCc4ccc(cc4)C(F)(F)F)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](c1ccccc1)C(=O)NCc1cccc(c1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN

InChI 1/C43H51F3N6O5/c44-43(45,46)34-22-20-31(21-23-34)29-57-35-17-11-14-32(26-35)28-49-42(56)39(33-15-5-2-6-16-33)52-41(55)37(19-8-10-25-48)51-40(54)36(18-7-9-24-47)50-38(53)27-30-12-3-1-4-13-30/h1-6,11-17,20-23,26,36-37,39H,7-10,18-19,24-25,27-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/f/h49-52H

InChI_3D 1S/C43H51F3N6O5/c44-43(45,46)34-22-20-31(21-23-34)29-57-35-17-11-14-32(26-35)28-49-42(56)39(33-15-5-2-6-16-33)52-41(55)37(19-8-10-25-48)51-40(54)36(18-7-9-24-47)50-38(53)27-30-12-3-1-4-13-30/h1-6,11-17,20-23,26,36-37,39H,7-10,18-19,24-25,27-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/t36-,37-,39-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,33,32,35,34,7,8,9,12,10,11,17,37,36,13,14,15,16,39,38,18,29,30,31,19,20,23,21,22,24,42,41,25,40,28,27,26,43,55,56,57,45,44,46,48,49,47,50,53,52,51,54/E:(3,4)(5,6)(12,13)(15,16)(20,21)(22,23)(44,45,46)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;d13;s14;s7;;d8s9;s13d14;d10s11;s15d16;s12d18;d17s18;;;;;s19s25;s23;s20;;;s32;s33;s32;s33;s34;s35;s21s26;s27s36;s28s37;s22;s38;s39;s26s30;s27s40;s25s42;s28s41;d25;d26;d27;d28;s24s31;s43;s43;s43;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;s39;s40;s41;s42;s44;s44;s45;s45;s46;s47;s48;s49;/rC:;-7.9925,8.8764,0;-.8675,.4975,0;.8675,.4975,0;-7.495,8.0089,0;-7.495,9.7439,0;.7692,8.8728,0;-.8675,1.5027,0;.8675,1.5027,0;-6.4898,8.0089,0;-6.4898,9.7439,0;-.2308,8.8771,0;3.7744,10.6109,0;3.777,12.3459,0;4.7796,10.6094,0;4.7822,12.3444,0;1.2731,9.7426,0;-.2282,10.6122,0;0,2.0104,0;3.2782,11.4791,0;-5.9821,8.8764,0;5.2886,11.4762,0;-.7321,9.7424,0;.7769,10.6167,0;0,4.0104,0;-3.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;0,3.0104,0;-1.7321,9.7424,0;2.2782,11.4806,0;-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;6.2886,11.4747,0;-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;1.2782,11.482,0;6.2871,10.4747,0;6.29,12.4747,0;7.2886,11.4733,0;0,-.5,0;-8.4925,8.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-7.7456,7.5763,0;-7.7456,10.1766,0;1.018,8.439,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.241,7.5752,0;-6.241,10.1777,0;-.4814,8.4445,0;3.5232,10.1786,0;3.527,12.7789,0;5.0277,10.1753,0;5.0315,12.7778,0;1.7731,9.7404,0;-.4788,11.0449,0;-.5,3.0104,0;.5,3.0104,0;-1.7321,10.2424,0;-1.7321,9.2424,0;2.2789,11.9806,0;2.2775,10.9806,0;-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 CHEMBL5188907_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188907_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188907_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188907_p0.sdf

Formula	C₄₃H₅₁F₃N₆O₅
MW	788.91
InChIKey	CUISCDZOVDFHTO-BGNHVWRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	111
Rotat_Bonds	26
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	6.13
logP	8.1926
PSA	177.67
MR	210.697
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.29261
PM7_Total_Energy_ev	-9962.35891
PM7_Electronic_Energy_ev	-120786.6532
PM7_Dipole_Debye	9.50175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	700.24
PM7_COSMO_Volue_cubic_ang	1007.03
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	2.98218541295306
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-oxo-1-phenyl-2-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccccc2)C(=O)NCc3cccc(c3)OCc4ccc(cc4)C(F)(F)F)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](c1ccccc1)C(=O)NCc1cccc(c1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN
InChI	1/C43H51F3N6O5/c44-43(45,46)34-22-20-31(21-23-34)29-57-35-17-11-14-32(26-35)28-49-42(56)39(33-15-5-2-6-16-33)52-41(55)37(19-8-10-25-48)51-40(54)36(18-7-9-24-47)50-38(53)27-30-12-3-1-4-13-30/h1-6,11-17,20-23,26,36-37,39H,7-10,18-19,24-25,27-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/f/h49-52H
InChI_3D	1S/C43H51F3N6O5/c44-43(45,46)34-22-20-31(21-23-34)29-57-35-17-11-14-32(26-35)28-49-42(56)39(33-15-5-2-6-16-33)52-41(55)37(19-8-10-25-48)51-40(54)36(18-7-9-24-47)50-38(53)27-30-12-3-1-4-13-30/h1-6,11-17,20-23,26,36-37,39H,7-10,18-19,24-25,27-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/t36-,37-,39-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,33,32,35,34,7,8,9,12,10,11,17,37,36,13,14,15,16,39,38,18,29,30,31,19,20,23,21,22,24,42,41,25,40,28,27,26,43,55,56,57,45,44,46,48,49,47,50,53,52,51,54/E:(3,4)(5,6)(12,13)(15,16)(20,21)(22,23)(44,45,46)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;d13;s14;s7;;d8s9;s13d14;d10s11;s15d16;s12d18;d17s18;;;;;s19s25;s23;s20;;;s32;s33;s32;s33;s34;s35;s21s26;s27s36;s28s37;s22;s38;s39;s26s30;s27s40;s25s42;s28s41;d25;d26;d27;d28;s24s31;s43;s43;s43;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;s39;s40;s41;s42;s44;s44;s45;s45;s46;s47;s48;s49;/rC:;-7.9925,8.8764,0;-.8675,.4975,0;.8675,.4975,0;-7.495,8.0089,0;-7.495,9.7439,0;.7692,8.8728,0;-.8675,1.5027,0;.8675,1.5027,0;-6.4898,8.0089,0;-6.4898,9.7439,0;-.2308,8.8771,0;3.7744,10.6109,0;3.777,12.3459,0;4.7796,10.6094,0;4.7822,12.3444,0;1.2731,9.7426,0;-.2282,10.6122,0;0,2.0104,0;3.2782,11.4791,0;-5.9821,8.8764,0;5.2886,11.4762,0;-.7321,9.7424,0;.7769,10.6167,0;0,4.0104,0;-3.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;0,3.0104,0;-1.7321,9.7424,0;2.2782,11.4806,0;-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;6.2886,11.4747,0;-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;1.2782,11.482,0;6.2871,10.4747,0;6.29,12.4747,0;7.2886,11.4733,0;0,-.5,0;-8.4925,8.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-7.7456,7.5763,0;-7.7456,10.1766,0;1.018,8.439,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.241,7.5752,0;-6.241,10.1777,0;-.4814,8.4445,0;3.5232,10.1786,0;3.527,12.7789,0;5.0277,10.1753,0;5.0315,12.7778,0;1.7731,9.7404,0;-.4788,11.0449,0;-.5,3.0104,0;.5,3.0104,0;-1.7321,10.2424,0;-1.7321,9.2424,0;2.2789,11.9806,0;2.2775,10.9806,0;-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	CHEMBL5188907_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188907_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188907_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188907_p0.sdf