CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188792_p0 (2530788)

Formula C₄₂H₅₀F₃N₇O₅

MW 789.9

InChIKey VOKVNCSYVRAKEA-BGNHVWRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 110

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.94

logP 7.5876

PSA 190.56

MR 208.492

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.61815

PM7_Total_Energy_ev -10012.30697

PM7_Electronic_Energy_ev -113676.1275

PM7_Dipole_Debye 2.61712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 743.97

PM7_COSMO_Volue_cubic_ang 990.7

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 3.0028640113127505

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

SMILES c1ccc(cc1)CNC(=O)C(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)Cc4ccncc4

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)Cc1ccncc1)CCCCN

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)/f/h49-52H

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)/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:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.6444,-9.366,0;-4.1469,-8.4985,0;-4.1469,-10.2335,0;-3.1417,-8.4985,0;-3.1417,-10.2335,0;6.1239,-11.0966,0;7.6265,-10.2291,0;6.6265,-11.9672,0;8.1291,-11.0997,0;3.1135,-9.3675,0;3.1135,-7.6325,0;4.1187,-9.3675,0;4.1187,-7.6325,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.634,-9.366,0;6.6264,-10.2321,0;2.616,-8.5,0;7.6316,-11.9731,0;;4.6264,-8.5,0;0,-2,0;-.134,-8.5,0;0,-7,0;.866,-4.5,0;0,-1,0;-1.634,-9.366,0;6.1264,-9.366,0;-2,-6,0;2.866,-3.5,0;-3,-6,0;3.866,-3.5,0;-1,-6,0;1.866,-3.5,0;-4,-6,0;4.866,-3.5,0;.866,-8.5,0;0,-6,0;.866,-3.5,0;8.1316,-12.8391,0;0,2.0104,0;-5,-6,0;5.866,-3.5,0;-.634,-9.366,0;.866,-7.5,0;.866,-2.5,0;0,-5,0;-.866,-2.5,0;-.634,-7.634,0;-.866,-7.5,0;1.7321,-5,0;5.6264,-8.5,0;7.2656,-13.3391,0;8.9977,-12.3391,0;8.6316,-13.7052,0;-5.1444,-9.366,0;-4.3975,-8.0659,0;-4.3975,-10.6662,0;-2.893,-8.0648,0;-2.893,-10.6673,0;5.6239,-11.0959,0;7.8758,-9.7958,0;6.3752,-12.3995,0;8.629,-11.0982,0;2.8629,-9.8001,0;2.8629,-7.1999,0;4.3674,-9.8012,0;4.3674,-7.1988,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-1.634,-8.866,0;-1.634,-9.866,0;6.5594,-9.116,0;5.6934,-9.616,0;-2,-5.5,0;-2,-6.5,0;2.866,-3,0;2.866,-4,0;-3,-6.5,0;-3,-5.5,0;3.866,-4,0;3.866,-3,0;-1,-5.5,0;-1,-6.5,0;1.866,-3,0;1.866,-4,0;-4,-6.5,0;-4,-5.5,0;4.866,-4,0;4.866,-3,0;.866,-9,0;.5,-6,0;.366,-3.5,0;-5.25,-6.433,0;-5.25,-5.567,0;6.116,-3.933,0;6.116,-3.067,0;-.384,-9.799,0;1.299,-7.25,0;1.299,-2.25,0;-.433,-4.75,0;

Duplicates CHEMBL5188792_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188792_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188792_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188792_p0.sdf

Formula	C₄₂H₅₀F₃N₇O₅
MW	789.9
InChIKey	VOKVNCSYVRAKEA-BGNHVWRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	110
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.94
logP	7.5876
PSA	190.56
MR	208.492
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.61815
PM7_Total_Energy_ev	-10012.30697
PM7_Electronic_Energy_ev	-113676.1275
PM7_Dipole_Debye	2.61712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	743.97
PM7_COSMO_Volue_cubic_ang	990.7
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	3.0028640113127505
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-(benzylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]-2-[[2-(4-pyridyl)acetyl]amino]hexanamide
SMILES	c1ccc(cc1)CNC(=O)C(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)Cc4ccncc4
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)Cc1ccncc1)CCCCN
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)/f/h49-52H
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)/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:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.6444,-9.366,0;-4.1469,-8.4985,0;-4.1469,-10.2335,0;-3.1417,-8.4985,0;-3.1417,-10.2335,0;6.1239,-11.0966,0;7.6265,-10.2291,0;6.6265,-11.9672,0;8.1291,-11.0997,0;3.1135,-9.3675,0;3.1135,-7.6325,0;4.1187,-9.3675,0;4.1187,-7.6325,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.634,-9.366,0;6.6264,-10.2321,0;2.616,-8.5,0;7.6316,-11.9731,0;;4.6264,-8.5,0;0,-2,0;-.134,-8.5,0;0,-7,0;.866,-4.5,0;0,-1,0;-1.634,-9.366,0;6.1264,-9.366,0;-2,-6,0;2.866,-3.5,0;-3,-6,0;3.866,-3.5,0;-1,-6,0;1.866,-3.5,0;-4,-6,0;4.866,-3.5,0;.866,-8.5,0;0,-6,0;.866,-3.5,0;8.1316,-12.8391,0;0,2.0104,0;-5,-6,0;5.866,-3.5,0;-.634,-9.366,0;.866,-7.5,0;.866,-2.5,0;0,-5,0;-.866,-2.5,0;-.634,-7.634,0;-.866,-7.5,0;1.7321,-5,0;5.6264,-8.5,0;7.2656,-13.3391,0;8.9977,-12.3391,0;8.6316,-13.7052,0;-5.1444,-9.366,0;-4.3975,-8.0659,0;-4.3975,-10.6662,0;-2.893,-8.0648,0;-2.893,-10.6673,0;5.6239,-11.0959,0;7.8758,-9.7958,0;6.3752,-12.3995,0;8.629,-11.0982,0;2.8629,-9.8001,0;2.8629,-7.1999,0;4.3674,-9.8012,0;4.3674,-7.1988,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-1.634,-8.866,0;-1.634,-9.866,0;6.5594,-9.116,0;5.6934,-9.616,0;-2,-5.5,0;-2,-6.5,0;2.866,-3,0;2.866,-4,0;-3,-6.5,0;-3,-5.5,0;3.866,-4,0;3.866,-3,0;-1,-5.5,0;-1,-6.5,0;1.866,-3,0;1.866,-4,0;-4,-6.5,0;-4,-5.5,0;4.866,-4,0;4.866,-3,0;.866,-9,0;.5,-6,0;.366,-3.5,0;-5.25,-6.433,0;-5.25,-5.567,0;6.116,-3.933,0;6.116,-3.067,0;-.384,-9.799,0;1.299,-7.25,0;1.299,-2.25,0;-.433,-4.75,0;
Duplicates	CHEMBL5188792_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188792_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188792_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188792_p0.sdf