CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106172_p0 (6478)

Formula C₄₅H₅₂N₆O₅

MW 756.94

InChIKey SSZTUGHAEIWGNG-IIJHEJJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 112

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 6.06

logP 6.6477

PSA 161.55

MR 218.081

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.14659

PM7_Total_Energy_ev -8823.3845

PM7_Electronic_Energy_ev -113119.10063

PM7_Dipole_Debye 3.34732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -1.343

PM7_COSMO_Area_square_ang 716.74

PM7_COSMO_Volue_cubic_ang 968.13

PM7_Electron_Affinity_ev 1.343

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -5.2365

PM7_Electronigativity_ev 5.2365

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 3.521373089764993

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)c4ccc5ccccc5n4

Canonical_SMILES O=C([C@@H]([C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)c1ccc2c(n1)cccc2)Cc1ccccc1)O)NCc1ccccc1)N[C@H](C(=O)NCc1ccccc1)C(C)C

InChI 1/C45H52N6O5/c1-29(2)38(43(54)47-28-33-20-12-7-13-21-33)51-45(56)40(46-27-32-18-10-6-11-19-32)41(52)37(26-31-16-8-5-9-17-31)49-44(55)39(30(3)4)50-42(53)36-25-24-34-22-14-15-23-35(34)48-36/h5-25,29-30,37-41,46,52H,26-28H2,1-4H3,(H,47,54)(H,49,55)(H,50,53)(H,51,56)/f/h47,49-51H

InChI_3D 1S/C45H52N6O5/c1-29(2)38(43(54)47-28-33-20-12-7-13-21-33)51-45(56)40(46-27-32-18-10-6-11-19-32)41(52)37(26-31-16-8-5-9-17-31)49-44(55)39(30(3)4)50-42(53)36-25-24-34-22-14-15-23-35(34)48-36/h5-25,29-30,37-41,46,52H,26-28H2,1-4H3,(H,47,54)(H,49,55)(H,50,53)(H,51,56)/t37-,38-,39-,40+,41+/m0/s1

AuxInfo 1/1/N:32,33,34,35,1,3,2,5,6,9,10,7,8,4,11,14,15,18,19,16,17,12,20,13,21,36,38,37,42,43,23,25,24,22,26,27,44,39,41,40,45,28,29,31,30,51,48,46,50,47,49,56,52,53,55,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;;s5;d6;s7;d8;s9;d10;s11;d13;d12s13;d14s15;d16s17;d18s19;d20s22;s21;s27;;;;;;;;s23;s24;s25;s29;s30;s31;s32s33s39;s34s35s41;s36;s40s44;s26d27;s28s41;s29s37;s30s39;s31s44;s38s40;d28;d29;d30;d31;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s47;s48;s49;s50;s51;s56;/rC:1.2576,3.6062,0;9.4973,12.1798,0;11.6359,6.065,0;;2.1195,3.0991,0;1.26,4.6062,0;9.4948,11.1798,0;8.6354,12.6869,0;11.1431,6.9352,0;11.1338,5.2002,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.9927,3.597,0;2.1332,5.1042,0;8.6216,10.6818,0;7.7622,12.189,0;10.1379,6.9406,0;10.1286,5.2056,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;3.004,4.6021,0;7.7509,11.1839,0;9.6256,6.0758,0;1.7414,1.0089,0;3.4848,1.0014,0;5.005,1.8683,0;6.0082,9.1932,0;6.6349,7.8238,0;5.3836,4.2323,0;3.7754,9.0711,0;3.4021,7.7071,0;7.2431,2.9904,0;6.8698,1.6263,0;4.5242,5.469,0;6.8822,10.6885,0;8.6256,6.0811,0;5.1395,8.6978,0;7.1302,6.9551,0;5.879,3.3637,0;4.2708,8.2024,0;6.3744,2.495,0;5.3929,5.9644,0;6.2615,6.4597,0;2.6125,1.5125,0;5.0103,2.8683,0;6.0135,10.1932,0;5.6349,7.8291,0;5.8882,5.0957,0;7.6256,6.0864,0;5.8683,1.3637,0;6.8715,8.6886,0;7.1395,8.6871,0;4.3836,4.2377,0;5.7662,7.3284,0;.8233,3.3585,0;9.9316,12.4275,0;12.1359,6.0624,0;-.4326,-.2506,0;2.1161,2.5991,0;.828,4.8579,0;9.9269,10.9281,0;8.6388,13.1869,0;11.396,7.3665,0;11.3821,4.7662,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;3.4236,3.3434,0;2.1344,5.6042,0;8.6204,10.1818,0;7.3312,12.4426,0;9.8915,7.3756,0;9.8776,4.7732,0;.8707,2.0185,0;3.9121,-.2597,0;3.3411,8.8234,0;4.2098,9.3188,0;3.5278,9.5055,0;3.1544,8.1414,0;3.6498,7.2727,0;2.9678,7.4594,0;6.9954,3.4247,0;7.4907,2.556,0;7.6774,3.238,0;7.3041,1.874,0;6.4354,1.3786,0;7.1174,1.192,0;4.7719,5.0347,0;4.2765,5.9033,0;7.1299,10.2542,0;6.6345,11.1229,0;8.6283,6.5811,0;8.6229,5.5811,0;4.8918,9.1322,0;7.5646,7.2028,0;6.3133,3.6114,0;4.5185,7.7681,0;5.94,2.2473,0;5.1452,6.3987,0;6.5092,6.0254,0;4.5786,3.1206,0;5.5818,10.4455,0;5.3826,7.3975,0;6.3882,5.093,0;7.3733,5.6548,0;5.2662,7.3311,0;

Duplicates CHEMBL106172_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106172_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106172_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106172_p0.sdf

Formula	C₄₅H₅₂N₆O₅
MW	756.94
InChIKey	SSZTUGHAEIWGNG-IIJHEJJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	112
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	6.06
logP	6.6477
PSA	161.55
MR	218.081
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.14659
PM7_Total_Energy_ev	-8823.3845
PM7_Electronic_Energy_ev	-113119.10063
PM7_Dipole_Debye	3.34732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-1.343
PM7_COSMO_Area_square_ang	716.74
PM7_COSMO_Volue_cubic_ang	968.13
PM7_Electron_Affinity_ev	1.343
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-5.2365
PM7_Electronigativity_ev	5.2365
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	3.521373089764993
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)c4ccc5ccccc5n4
Canonical_SMILES	O=C([C@@H]([C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)c1ccc2c(n1)cccc2)Cc1ccccc1)O)NCc1ccccc1)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChI	1/C45H52N6O5/c1-29(2)38(43(54)47-28-33-20-12-7-13-21-33)51-45(56)40(46-27-32-18-10-6-11-19-32)41(52)37(26-31-16-8-5-9-17-31)49-44(55)39(30(3)4)50-42(53)36-25-24-34-22-14-15-23-35(34)48-36/h5-25,29-30,37-41,46,52H,26-28H2,1-4H3,(H,47,54)(H,49,55)(H,50,53)(H,51,56)/f/h47,49-51H
InChI_3D	1S/C45H52N6O5/c1-29(2)38(43(54)47-28-33-20-12-7-13-21-33)51-45(56)40(46-27-32-18-10-6-11-19-32)41(52)37(26-31-16-8-5-9-17-31)49-44(55)39(30(3)4)50-42(53)36-25-24-34-22-14-15-23-35(34)48-36/h5-25,29-30,37-41,46,52H,26-28H2,1-4H3,(H,47,54)(H,49,55)(H,50,53)(H,51,56)/t37-,38-,39-,40+,41+/m0/s1
AuxInfo	1/1/N:32,33,34,35,1,3,2,5,6,9,10,7,8,4,11,14,15,18,19,16,17,12,20,13,21,36,38,37,42,43,23,25,24,22,26,27,44,39,41,40,45,28,29,31,30,51,48,46,50,47,49,56,52,53,55,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;;s5;d6;s7;d8;s9;d10;s11;d13;d12s13;d14s15;d16s17;d18s19;d20s22;s21;s27;;;;;;;;s23;s24;s25;s29;s30;s31;s32s33s39;s34s35s41;s36;s40s44;s26d27;s28s41;s29s37;s30s39;s31s44;s38s40;d28;d29;d30;d31;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s47;s48;s49;s50;s51;s56;/rC:1.2576,3.6062,0;9.4973,12.1798,0;11.6359,6.065,0;;2.1195,3.0991,0;1.26,4.6062,0;9.4948,11.1798,0;8.6354,12.6869,0;11.1431,6.9352,0;11.1338,5.2002,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.9927,3.597,0;2.1332,5.1042,0;8.6216,10.6818,0;7.7622,12.189,0;10.1379,6.9406,0;10.1286,5.2056,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;3.004,4.6021,0;7.7509,11.1839,0;9.6256,6.0758,0;1.7414,1.0089,0;3.4848,1.0014,0;5.005,1.8683,0;6.0082,9.1932,0;6.6349,7.8238,0;5.3836,4.2323,0;3.7754,9.0711,0;3.4021,7.7071,0;7.2431,2.9904,0;6.8698,1.6263,0;4.5242,5.469,0;6.8822,10.6885,0;8.6256,6.0811,0;5.1395,8.6978,0;7.1302,6.9551,0;5.879,3.3637,0;4.2708,8.2024,0;6.3744,2.495,0;5.3929,5.9644,0;6.2615,6.4597,0;2.6125,1.5125,0;5.0103,2.8683,0;6.0135,10.1932,0;5.6349,7.8291,0;5.8882,5.0957,0;7.6256,6.0864,0;5.8683,1.3637,0;6.8715,8.6886,0;7.1395,8.6871,0;4.3836,4.2377,0;5.7662,7.3284,0;.8233,3.3585,0;9.9316,12.4275,0;12.1359,6.0624,0;-.4326,-.2506,0;2.1161,2.5991,0;.828,4.8579,0;9.9269,10.9281,0;8.6388,13.1869,0;11.396,7.3665,0;11.3821,4.7662,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;3.4236,3.3434,0;2.1344,5.6042,0;8.6204,10.1818,0;7.3312,12.4426,0;9.8915,7.3756,0;9.8776,4.7732,0;.8707,2.0185,0;3.9121,-.2597,0;3.3411,8.8234,0;4.2098,9.3188,0;3.5278,9.5055,0;3.1544,8.1414,0;3.6498,7.2727,0;2.9678,7.4594,0;6.9954,3.4247,0;7.4907,2.556,0;7.6774,3.238,0;7.3041,1.874,0;6.4354,1.3786,0;7.1174,1.192,0;4.7719,5.0347,0;4.2765,5.9033,0;7.1299,10.2542,0;6.6345,11.1229,0;8.6283,6.5811,0;8.6229,5.5811,0;4.8918,9.1322,0;7.5646,7.2028,0;6.3133,3.6114,0;4.5185,7.7681,0;5.94,2.2473,0;5.1452,6.3987,0;6.5092,6.0254,0;4.5786,3.1206,0;5.5818,10.4455,0;5.3826,7.3975,0;6.3882,5.093,0;7.3733,5.6548,0;5.2662,7.3311,0;
Duplicates	CHEMBL106172_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106172_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106172_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106172_p0.sdf