CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188792_p7 (2530789)

Formula C₄₂H₅₂F₃N₇O₅

MW 791.92

InChIKey VOKVNCSYVRAKEA-DVDZGMNONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 109

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 112

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.94

logP 4.7534

PSA 193.8

MR 211.007

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.74908

PM7_Total_Energy_ev -10025.58895

PM7_Electronic_Energy_ev -116604.25892

PM7_Dipole_Debye 22.47782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.72

PM7_LUMO_Energy_ev -4.965

PM7_COSMO_Area_square_ang 721.4

PM7_COSMO_Volue_cubic_ang 986.14

PM7_Electron_Affinity_ev 4.965

PM7_Ionization_Energy_ev 12.72

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -8.8425

PM7_Electronigativity_ev 8.8425

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 10.082502417794972

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-[[2-(4-pyridyl)acetyl]amino]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)Cc4ccncc4

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)Cc1ccncc1)CCCC[NH3+]

InChI 1/C42H50F3N7O5/c43-42(44,45)33-16-12-31(13-17-33)28-57-34-18-14-32(15-19-34)38(41(56)49-27-30-8-2-1-3-9-30)52-40(55)36(11-5-7-23-47)51-39(54)35(10-4-6-22-46)50-37(53)26-29-20-24-48-25-21-29/h1-3,8-9,12-21,24-25,35-36,38H,4-7,10-11,22-23,26-28,46-47H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/p+2/fC42H52F3N7O5/h46-47,49-52H/q+2

InChI_3D 1S/C42H50F3N7O5/c43-42(44,45)33-16-12-31(13-17-33)28-57-34-18-14-32(15-19-34)38(41(56)49-27-30-8-2-1-3-9-30)52-40(55)36(11-5-7-23-47)51-39(54)35(10-4-6-22-46)50-37(53)26-29-20-24-48-25-21-29/h1-3,8-9,12-21,24-25,35-36,38H,4-7,10-11,22-23,26-28,46-47H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/p+2/t35-,36-,38-/m0/s1

AuxInfo 1/1/N:1,2,3,32,31,34,33,4,5,36,35,6,7,10,11,8,9,12,13,14,15,38,37,16,17,28,29,30,22,18,19,20,21,23,41,40,24,39,27,26,25,42,55,56,57,45,44,43,46,48,49,47,50,53,52,51,54/E:(2,3)(8,9)(12,13)(14,15)(16,17)(18,19)(20,21)(24,25)(43,44,45)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;;;d14;s15;d4s5;s6d7;s10d11;s8d9;s14d15;s12d13;;;;;s22s24;s18;s19;;;s31;s32;s31;s32;s33;s34;s20s25;s26s35;s27s36;s21;s16d17;s37;s38;s25s29;s26s39;s24s41;s27s40;d24;d25;d26;d27;s23s30;s42;s42;s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s44;s44;s45;s45;s46;s47;s48;s49;s44;s45;/rC:1.2784,-7.732,0;.7809,-6.8645,0;.7809,-8.5995,0;-.2243,-6.8646,0;-.2243,-8.5996,0;-9.4899,-9.4627,0;-10.9925,-8.5952,0;-9.9925,-10.3332,0;-11.4951,-9.4657,0;-6.4795,-7.7335,0;-6.4795,-5.9985,0;-7.4847,-7.7335,0;-7.4847,-5.9985,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.732,-7.7321,0;-9.9924,-8.5981,0;-5.982,-6.866,0;-10.9976,-10.3391,0;;-7.9924,-6.866,0;0,-2,0;-3.232,-6.866,0;-3.366,-5.366,0;-1.866,-3.5,0;0,-1,0;-1.732,-7.7321,0;-9.4924,-7.7321,0;-4.366,-3.366,0;1.134,-3.5,0;-5.366,-3.366,0;2.134,-3.5,0;-3.366,-3.366,0;.134,-3.5,0;-6.366,-3.366,0;3.134,-3.5,0;-4.232,-6.866,0;-3.366,-4.366,0;-.866,-3.5,0;-11.4976,-11.2052,0;0,2.0104,0;-7.366,-3.366,0;4.134,-3.5,0;-2.732,-7.7321,0;-4.232,-5.866,0;-.866,-2.5,0;-2.366,-4.366,0;.866,-2.5,0;-2.732,-6,0;-2.5,-5.866,0;-2.366,-2.634,0;-8.9924,-6.866,0;-10.6316,-11.7052,0;-12.3637,-10.7052,0;-11.9976,-12.0712,0;1.7784,-7.732,0;1.0315,-6.4319,0;1.0315,-9.0322,0;-.4731,-6.4308,0;-.4731,-9.0333,0;-8.9899,-9.462,0;-11.2418,-8.1618,0;-9.7412,-10.7655,0;-11.9951,-9.4642,0;-6.2289,-8.1662,0;-6.2289,-5.5659,0;-7.7335,-8.1673,0;-7.7335,-5.5648,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;-1.732,-7.2321,0;-1.732,-8.2321,0;-9.9255,-7.4821,0;-9.0594,-7.9821,0;-4.366,-3.866,0;-4.366,-2.866,0;1.134,-3,0;1.134,-4,0;-5.366,-2.866,0;-5.366,-3.866,0;2.134,-3,0;2.134,-4,0;-3.366,-2.866,0;-2.866,-3.366,0;.134,-4,0;.134,-3,0;-6.366,-3.866,0;-6.366,-2.866,0;3.134,-3,0;3.134,-4,0;-4.232,-7.366,0;-3.866,-4.366,0;-.866,-4,0;-7.366,-3.866,0;-7.366,-2.866,0;4.134,-3,0;4.134,-4,0;-2.982,-8.1651,0;-4.6651,-5.616,0;-1.299,-2.25,0;-2.116,-4.799,0;-7.866,-3.366,0;4.634,-3.5,0;

Duplicates CHEMBL5188792_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188792_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188792_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188792_p7.sdf

Formula	C₄₂H₅₂F₃N₇O₅
MW	791.92
InChIKey	VOKVNCSYVRAKEA-DVDZGMNONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	109
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	112
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.94
logP	4.7534
PSA	193.8
MR	211.007
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.74908
PM7_Total_Energy_ev	-10025.58895
PM7_Electronic_Energy_ev	-116604.25892
PM7_Dipole_Debye	22.47782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.72
PM7_LUMO_Energy_ev	-4.965
PM7_COSMO_Area_square_ang	721.4
PM7_COSMO_Volue_cubic_ang	986.14
PM7_Electron_Affinity_ev	4.965
PM7_Ionization_Energy_ev	12.72
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-8.8425
PM7_Electronigativity_ev	8.8425
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	10.082502417794972
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-[[2-(4-pyridyl)acetyl]amino]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)Cc4ccncc4
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)Cc1ccncc1)CCCC[NH3+]
InChI	1/C42H50F3N7O5/c43-42(44,45)33-16-12-31(13-17-33)28-57-34-18-14-32(15-19-34)38(41(56)49-27-30-8-2-1-3-9-30)52-40(55)36(11-5-7-23-47)51-39(54)35(10-4-6-22-46)50-37(53)26-29-20-24-48-25-21-29/h1-3,8-9,12-21,24-25,35-36,38H,4-7,10-11,22-23,26-28,46-47H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/p+2/fC42H52F3N7O5/h46-47,49-52H/q+2
InChI_3D	1S/C42H50F3N7O5/c43-42(44,45)33-16-12-31(13-17-33)28-57-34-18-14-32(15-19-34)38(41(56)49-27-30-8-2-1-3-9-30)52-40(55)36(11-5-7-23-47)51-39(54)35(10-4-6-22-46)50-37(53)26-29-20-24-48-25-21-29/h1-3,8-9,12-21,24-25,35-36,38H,4-7,10-11,22-23,26-28,46-47H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/p+2/t35-,36-,38-/m0/s1
AuxInfo	1/1/N:1,2,3,32,31,34,33,4,5,36,35,6,7,10,11,8,9,12,13,14,15,38,37,16,17,28,29,30,22,18,19,20,21,23,41,40,24,39,27,26,25,42,55,56,57,45,44,43,46,48,49,47,50,53,52,51,54/E:(2,3)(8,9)(12,13)(14,15)(16,17)(18,19)(20,21)(24,25)(43,44,45)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;;;d14;s15;d4s5;s6d7;s10d11;s8d9;s14d15;s12d13;;;;;s22s24;s18;s19;;;s31;s32;s31;s32;s33;s34;s20s25;s26s35;s27s36;s21;s16d17;s37;s38;s25s29;s26s39;s24s41;s27s40;d24;d25;d26;d27;s23s30;s42;s42;s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s44;s44;s45;s45;s46;s47;s48;s49;s44;s45;/rC:1.2784,-7.732,0;.7809,-6.8645,0;.7809,-8.5995,0;-.2243,-6.8646,0;-.2243,-8.5996,0;-9.4899,-9.4627,0;-10.9925,-8.5952,0;-9.9925,-10.3332,0;-11.4951,-9.4657,0;-6.4795,-7.7335,0;-6.4795,-5.9985,0;-7.4847,-7.7335,0;-7.4847,-5.9985,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.732,-7.7321,0;-9.9924,-8.5981,0;-5.982,-6.866,0;-10.9976,-10.3391,0;;-7.9924,-6.866,0;0,-2,0;-3.232,-6.866,0;-3.366,-5.366,0;-1.866,-3.5,0;0,-1,0;-1.732,-7.7321,0;-9.4924,-7.7321,0;-4.366,-3.366,0;1.134,-3.5,0;-5.366,-3.366,0;2.134,-3.5,0;-3.366,-3.366,0;.134,-3.5,0;-6.366,-3.366,0;3.134,-3.5,0;-4.232,-6.866,0;-3.366,-4.366,0;-.866,-3.5,0;-11.4976,-11.2052,0;0,2.0104,0;-7.366,-3.366,0;4.134,-3.5,0;-2.732,-7.7321,0;-4.232,-5.866,0;-.866,-2.5,0;-2.366,-4.366,0;.866,-2.5,0;-2.732,-6,0;-2.5,-5.866,0;-2.366,-2.634,0;-8.9924,-6.866,0;-10.6316,-11.7052,0;-12.3637,-10.7052,0;-11.9976,-12.0712,0;1.7784,-7.732,0;1.0315,-6.4319,0;1.0315,-9.0322,0;-.4731,-6.4308,0;-.4731,-9.0333,0;-8.9899,-9.462,0;-11.2418,-8.1618,0;-9.7412,-10.7655,0;-11.9951,-9.4642,0;-6.2289,-8.1662,0;-6.2289,-5.5659,0;-7.7335,-8.1673,0;-7.7335,-5.5648,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;-1.732,-7.2321,0;-1.732,-8.2321,0;-9.9255,-7.4821,0;-9.0594,-7.9821,0;-4.366,-3.866,0;-4.366,-2.866,0;1.134,-3,0;1.134,-4,0;-5.366,-2.866,0;-5.366,-3.866,0;2.134,-3,0;2.134,-4,0;-3.366,-2.866,0;-2.866,-3.366,0;.134,-4,0;.134,-3,0;-6.366,-3.866,0;-6.366,-2.866,0;3.134,-3,0;3.134,-4,0;-4.232,-7.366,0;-3.866,-4.366,0;-.866,-4,0;-7.366,-3.866,0;-7.366,-2.866,0;4.134,-3,0;4.134,-4,0;-2.982,-8.1651,0;-4.6651,-5.616,0;-1.299,-2.25,0;-2.116,-4.799,0;-7.866,-3.366,0;4.634,-3.5,0;
Duplicates	CHEMBL5188792_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188792_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188792_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188792_p7.sdf