CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194996_p7 (2537659)

Formula C₄₂H₅₁F₃N₆O₆

MW 792.9

InChIKey CPYBVFJFEOXZIX-YMZGKEIHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 108

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 111

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 6.3

logP 5.7881

PSA 190.14

MR 210.32

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.04102

PM7_Total_Energy_ev -10120.40853

PM7_Electronic_Energy_ev -109713.61201

PM7_Dipole_Debye 63.53555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.039

PM7_LUMO_Energy_ev -5.435

PM7_COSMO_Area_square_ang 790.51

PM7_COSMO_Volue_cubic_ang 964.51

PM7_Electron_Affinity_ev 5.435

PM7_Ionization_Energy_ev 12.039

PM7_Energy_Gap_ev 6.604

PM7_Global_Hardness_ev 3.302

PM7_Global_Softness_ev 0.30284675953967294

PM7_Chemical_Potential_ev -8.737

PM7_Electronigativity_ev 8.737

PM7_Back_Donation_Energy_ev -0.8255

PM7_Electrophilicity_ev 11.558929285281648

OPENEYE_Name [(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-(benzylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]amino]-6-oxo-5-(phenoxycarbonylamino)hexyl]ammonium

SMILES c1ccc(cc1)CNC(=O)C(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)Oc4ccccc4

Canonical_SMILES [NH3+]CCCC[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)CCCC[NH3+]

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)/p+2/fC42H51F3N6O6/h46-51H/q+2

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)/p+2/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:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;s44;/rC:;1.5052,12.3495,0;-.8675,.4975,0;.8675,.4975,0;.5052,12.3524,0;2.0077,11.4849,0;-.8675,1.5027,0;.8675,1.5027,0;-7.7579,1.2798,0;-9.2604,2.1473,0;-8.2605,.4092,0;-9.763,1.2767,0;-4.7475,3.0089,0;-4.7475,4.7439,0;.0026,11.4819,0;1.5051,10.6144,0;-5.7527,3.0089,0;-5.7527,4.7439,0;0,2.0104,0;-8.2604,2.1444,0;-4.25,3.8764,0;-9.2656,.4033,0;.5,10.6085,0;-6.2604,3.8764,0;-1.5,3.8764,0;-1.634,5.3764,0;-2.5,7.8764,0;-1,9.7424,0;0,3.0104,0;-7.7604,3.0104,0;.366,6.3764,0;-4.5,8.8764,0;1.366,6.3764,0;-5.5,8.8764,0;-.634,6.3764,0;-3.5,8.8764,0;2.366,6.3764,0;-6.5,8.8764,0;-2.5,3.8764,0;-1.634,6.3764,0;-2.5,8.8764,0;-9.7656,-.4627,0;3.366,6.3764,0;-7.5,8.8764,0;-1,3.0104,0;-2.5,4.8764,0;-1.634,7.3764,0;-1.5,8.8764,0;-1,4.7425,0;-.7679,4.8764,0;-3.366,7.3764,0;-1.5,10.6085,0;0,9.7424,0;-7.2604,3.8764,0;-8.8996,-.9627,0;-10.6316,.0373,0;-10.2656,-1.3287,0;0,-.5,0;1.7552,12.7825,0;-1.3001,.2469,0;1.3001,.2469,0;.2558,12.7858,0;2.5077,11.4857,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.2579,1.2805,0;-9.5098,2.5807,0;-8.0092,-.023,0;-10.263,1.2782,0;-4.4969,2.5763,0;-4.4969,5.1766,0;-.4974,11.4834,0;1.7564,10.1821,0;-6.0014,2.5752,0;-6.0014,5.1777,0;0,3.5104,0;.5,3.0104,0;-8.1934,3.2604,0;-7.3274,2.7604,0;.366,5.8764,0;.366,6.8764,0;-4.5,8.3764,0;-4.5,9.3764,0;1.366,6.8764,0;1.366,5.8764,0;-5.5,8.3764,0;-5.5,9.3764,0;-.634,5.8764,0;-.634,6.8764,0;-3.5,8.3764,0;-3.5,9.3764,0;2.366,6.8764,0;2.366,5.8764,0;-6.5,8.3764,0;-6.5,9.3764,0;-2.5,3.3764,0;-2.134,6.3764,0;-2.5,9.3764,0;3.366,6.8764,0;3.366,5.8764,0;-7.5,8.3764,0;-7.5,9.3764,0;-1.25,2.5774,0;-2.933,5.1264,0;-1.201,7.6264,0;-1.25,8.4434,0;3.866,6.3764,0;-8,8.8764,0;

Duplicates CHEMBL5194996_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194996_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194996_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194996_p7.sdf

Formula	C₄₂H₅₁F₃N₆O₆
MW	792.9
InChIKey	CPYBVFJFEOXZIX-YMZGKEIHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	108
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	111
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	6.3
logP	5.7881
PSA	190.14
MR	210.32
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.04102
PM7_Total_Energy_ev	-10120.40853
PM7_Electronic_Energy_ev	-109713.61201
PM7_Dipole_Debye	63.53555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.039
PM7_LUMO_Energy_ev	-5.435
PM7_COSMO_Area_square_ang	790.51
PM7_COSMO_Volue_cubic_ang	964.51
PM7_Electron_Affinity_ev	5.435
PM7_Ionization_Energy_ev	12.039
PM7_Energy_Gap_ev	6.604
PM7_Global_Hardness_ev	3.302
PM7_Global_Softness_ev	0.30284675953967294
PM7_Chemical_Potential_ev	-8.737
PM7_Electronigativity_ev	8.737
PM7_Back_Donation_Energy_ev	-0.8255
PM7_Electrophilicity_ev	11.558929285281648
OPENEYE_Name	[(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-(benzylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]amino]-6-oxo-5-(phenoxycarbonylamino)hexyl]ammonium
SMILES	c1ccc(cc1)CNC(=O)C(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)Oc4ccccc4
Canonical_SMILES	[NH3+]CCCC[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)CCCC[NH3+]
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)/p+2/fC42H51F3N6O6/h46-51H/q+2
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)/p+2/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:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;s44;/rC:;1.5052,12.3495,0;-.8675,.4975,0;.8675,.4975,0;.5052,12.3524,0;2.0077,11.4849,0;-.8675,1.5027,0;.8675,1.5027,0;-7.7579,1.2798,0;-9.2604,2.1473,0;-8.2605,.4092,0;-9.763,1.2767,0;-4.7475,3.0089,0;-4.7475,4.7439,0;.0026,11.4819,0;1.5051,10.6144,0;-5.7527,3.0089,0;-5.7527,4.7439,0;0,2.0104,0;-8.2604,2.1444,0;-4.25,3.8764,0;-9.2656,.4033,0;.5,10.6085,0;-6.2604,3.8764,0;-1.5,3.8764,0;-1.634,5.3764,0;-2.5,7.8764,0;-1,9.7424,0;0,3.0104,0;-7.7604,3.0104,0;.366,6.3764,0;-4.5,8.8764,0;1.366,6.3764,0;-5.5,8.8764,0;-.634,6.3764,0;-3.5,8.8764,0;2.366,6.3764,0;-6.5,8.8764,0;-2.5,3.8764,0;-1.634,6.3764,0;-2.5,8.8764,0;-9.7656,-.4627,0;3.366,6.3764,0;-7.5,8.8764,0;-1,3.0104,0;-2.5,4.8764,0;-1.634,7.3764,0;-1.5,8.8764,0;-1,4.7425,0;-.7679,4.8764,0;-3.366,7.3764,0;-1.5,10.6085,0;0,9.7424,0;-7.2604,3.8764,0;-8.8996,-.9627,0;-10.6316,.0373,0;-10.2656,-1.3287,0;0,-.5,0;1.7552,12.7825,0;-1.3001,.2469,0;1.3001,.2469,0;.2558,12.7858,0;2.5077,11.4857,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.2579,1.2805,0;-9.5098,2.5807,0;-8.0092,-.023,0;-10.263,1.2782,0;-4.4969,2.5763,0;-4.4969,5.1766,0;-.4974,11.4834,0;1.7564,10.1821,0;-6.0014,2.5752,0;-6.0014,5.1777,0;0,3.5104,0;.5,3.0104,0;-8.1934,3.2604,0;-7.3274,2.7604,0;.366,5.8764,0;.366,6.8764,0;-4.5,8.3764,0;-4.5,9.3764,0;1.366,6.8764,0;1.366,5.8764,0;-5.5,8.3764,0;-5.5,9.3764,0;-.634,5.8764,0;-.634,6.8764,0;-3.5,8.3764,0;-3.5,9.3764,0;2.366,6.8764,0;2.366,5.8764,0;-6.5,8.3764,0;-6.5,9.3764,0;-2.5,3.3764,0;-2.134,6.3764,0;-2.5,9.3764,0;3.366,6.8764,0;3.366,5.8764,0;-7.5,8.3764,0;-7.5,9.3764,0;-1.25,2.5774,0;-2.933,5.1264,0;-1.201,7.6264,0;-1.25,8.4434,0;3.866,6.3764,0;-8,8.8764,0;
Duplicates	CHEMBL5194996_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194996_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194996_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194996_p7.sdf