CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109220 (9899)

Formula C₄₃H₅₄N₆O₅

MW 734.94

InChIKey GNWFJDOLNNDUDU-ANNAQYQQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 111

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.79

logP 5.7031

PSA 162.41

MR 209.768

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.61315

PM7_Total_Energy_ev -8606.14941

PM7_Electronic_Energy_ev -112114.34455

PM7_Dipole_Debye 6.68947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 672.01

PM7_COSMO_Volue_cubic_ang 964.21

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 9.057

PM7_Global_Hardness_ev 4.5285

PM7_Global_Softness_ev 0.2208236722976703

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -1.132125

PM7_Electrophilicity_ev 2.5127161587722204

OPENEYE_Name (2~{R})-~{N}-[(1~{S},3~{S})-1-benzyl-2-hydroxy-3-[[(2~{S})-3-methyl-2-[3-(3-pyridyl)propanoylamino]butanoyl]amino]-4-phenyl-butyl]-3-methyl-2-[3-(3-pyridyl)propanoylamino]butanamide

SMILES c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)CCc3cccnc3)O)NC(=O)C(C(C)C)NC(=O)CCc4cccnc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)CCc1cccnc1)O)Cc1ccccc1)C(C)C)CCc1cccnc1

InChI 1/C43H54N6O5/c1-29(2)39(48-37(50)21-19-33-17-11-23-44-27-33)42(53)46-35(25-31-13-7-5-8-14-31)41(52)36(26-32-15-9-6-10-16-32)47-43(54)40(30(3)4)49-38(51)22-20-34-18-12-24-45-28-34/h5-18,23-24,27-30,35-36,39-41,52H,19-22,25-26H2,1-4H3,(H,46,53)(H,47,54)(H,48,50)(H,49,51)/f/h46-49H

InChI_3D 1S/C43H54N6O5/c1-29(2)39(48-37(50)21-19-33-17-11-23-44-27-33)42(53)46-35(25-31-13-7-5-8-14-31)41(52)36(26-32-15-9-6-10-16-32)47-43(54)40(30(3)4)49-38(51)22-20-34-18-12-24-45-28-34/h5-18,23-24,27-30,35-36,39-41,52H,19-22,25-26H2,1-4H3,(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t35-,36-,39-,40+,41+/m0/s1

AuxInfo 1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,33,34,35,36,15,16,31,32,17,18,39,40,19,20,21,22,41,42,23,24,37,38,43,25,26,44,45,48,49,46,47,50,51,54,52,53/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(42,43)(44,45)(46,47)(48,49)(50,51)(53,54)/gE:(1,2)(3,4)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;d8;s7;s8;;;d9s10;d11s12;s13d17;s14d18;;;;;;;;;s19;s20;s21;s22;s23s33;s24s34;s25;s26;s27s28s37;s29s30s38;s31;s32;s41s42;d15s17;d16s18;s23s37;s24s38;s25s41;s26s42;d23;d24;d25;d26;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s46;s47;s48;s49;s54;/rC:-.2957,-2.7187,0;4.5345,-9.8625,0;.5696,-2.2174,0;-.3,-3.7187,0;5.5345,-9.8669,0;4.0332,-8.9972,0;-.8675,.4975,0;13.6195,-5.8845,0;1.4394,-2.7213,0;.5698,-4.2226,0;6.0383,-8.9971,0;4.537,-8.1274,0;;12.752,-5.387,0;-.8675,1.5027,0;13.6195,-6.8897,0;.8675,1.5027,0;11.8845,-6.8897,0;1.4439,-3.7264,0;5.5422,-8.1229,0;.8675,.4975,0;11.8845,-5.8845,0;3.4634,-1.0063,0;9.2886,-4.3807,0;3.826,-3.3728,0;7.0553,-5.2435,0;5.6938,-2.1435,0;5.3298,-.7769,0;7.1925,-3.0117,0;8.5591,-2.6476,0;2.9582,-4.6036,0;6.4194,-6.6086,0;1.7328,-.0038,0;11.0192,-5.3833,0;2.5981,-.505,0;10.1539,-4.882,0;4.3272,-2.5075,0;7.5566,-4.3782,0;4.8285,-1.6422,0;8.0578,-3.5129,0;3.8235,-5.1049,0;5.5541,-6.1074,0;4.6888,-5.6061,0;0,2.0104,0;12.752,-7.3974,0;3.4619,-2.0063,0;8.4219,-4.8795,0;4.3247,-4.2396,0;6.0553,-5.2421,0;4.3301,-.5075,0;9.2901,-3.3807,0;2.826,-3.3714,0;7.5541,-6.1103,0;4.1875,-6.4714,0;-.7283,-2.4681,0;4.2838,-10.2952,0;.5696,-1.7174,0;-.7338,-3.9675,0;5.7832,-10.3006,0;3.5332,-8.9972,0;-1.3001,.2469,0;14.0522,-5.6339,0;1.8721,-2.4706,0;.5676,-4.7226,0;6.5383,-8.9993,0;4.2864,-7.6947,0;0,-.5,0;12.752,-4.887,0;-1.3012,1.7514,0;14.0533,-7.1384,0;1.3012,1.7514,0;11.4508,-7.1384,0;5.4432,-2.5761,0;5.9444,-1.7108,0;6.1265,-2.3941,0;5.7624,-1.0275,0;4.8971,-.5263,0;5.5804,-.3443,0;7.4432,-2.579,0;6.9419,-3.4443,0;6.7599,-2.761,0;8.1264,-2.397,0;8.9917,-2.8983,0;8.8097,-2.215,0;3.2088,-4.171,0;2.7076,-5.0363,0;6.67,-6.176,0;6.852,-6.8593,0;1.4822,-.4364,0;1.9834,.4289,0;10.7686,-5.8159,0;11.2699,-4.9506,0;2.8487,-.0724,0;2.3475,-.9377,0;10.4046,-4.4493,0;9.9033,-5.3146,0;4.7599,-2.7581,0;7.1239,-4.1276,0;4.3959,-1.3916,0;8.4905,-3.7636,0;3.5729,-5.5375,0;5.3035,-6.54,0;4.9394,-5.1735,0;3.0286,-2.2556,0;8.4212,-5.3795,0;4.8247,-4.2403,0;5.806,-4.8087,0;3.6875,-6.4707,0;

Duplicates CHEMBL109220

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109220.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109220.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109220.sdf

Formula	C₄₃H₅₄N₆O₅
MW	734.94
InChIKey	GNWFJDOLNNDUDU-ANNAQYQQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	111
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.79
logP	5.7031
PSA	162.41
MR	209.768
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.61315
PM7_Total_Energy_ev	-8606.14941
PM7_Electronic_Energy_ev	-112114.34455
PM7_Dipole_Debye	6.68947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	672.01
PM7_COSMO_Volue_cubic_ang	964.21
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	9.057
PM7_Global_Hardness_ev	4.5285
PM7_Global_Softness_ev	0.2208236722976703
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-1.132125
PM7_Electrophilicity_ev	2.5127161587722204
OPENEYE_Name	(2~{R})-~{N}-[(1~{S},3~{S})-1-benzyl-2-hydroxy-3-[[(2~{S})-3-methyl-2-[3-(3-pyridyl)propanoylamino]butanoyl]amino]-4-phenyl-butyl]-3-methyl-2-[3-(3-pyridyl)propanoylamino]butanamide
SMILES	c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)CCc3cccnc3)O)NC(=O)C(C(C)C)NC(=O)CCc4cccnc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)CCc1cccnc1)O)Cc1ccccc1)C(C)C)CCc1cccnc1
InChI	1/C43H54N6O5/c1-29(2)39(48-37(50)21-19-33-17-11-23-44-27-33)42(53)46-35(25-31-13-7-5-8-14-31)41(52)36(26-32-15-9-6-10-16-32)47-43(54)40(30(3)4)49-38(51)22-20-34-18-12-24-45-28-34/h5-18,23-24,27-30,35-36,39-41,52H,19-22,25-26H2,1-4H3,(H,46,53)(H,47,54)(H,48,50)(H,49,51)/f/h46-49H
InChI_3D	1S/C43H54N6O5/c1-29(2)39(48-37(50)21-19-33-17-11-23-44-27-33)42(53)46-35(25-31-13-7-5-8-14-31)41(52)36(26-32-15-9-6-10-16-32)47-43(54)40(30(3)4)49-38(51)22-20-34-18-12-24-45-28-34/h5-18,23-24,27-30,35-36,39-41,52H,19-22,25-26H2,1-4H3,(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t35-,36-,39-,40+,41+/m0/s1
AuxInfo	1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,33,34,35,36,15,16,31,32,17,18,39,40,19,20,21,22,41,42,23,24,37,38,43,25,26,44,45,48,49,46,47,50,51,54,52,53/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(42,43)(44,45)(46,47)(48,49)(50,51)(53,54)/gE:(1,2)(3,4)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;d8;s7;s8;;;d9s10;d11s12;s13d17;s14d18;;;;;;;;;s19;s20;s21;s22;s23s33;s24s34;s25;s26;s27s28s37;s29s30s38;s31;s32;s41s42;d15s17;d16s18;s23s37;s24s38;s25s41;s26s42;d23;d24;d25;d26;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s46;s47;s48;s49;s54;/rC:-.2957,-2.7187,0;4.5345,-9.8625,0;.5696,-2.2174,0;-.3,-3.7187,0;5.5345,-9.8669,0;4.0332,-8.9972,0;-.8675,.4975,0;13.6195,-5.8845,0;1.4394,-2.7213,0;.5698,-4.2226,0;6.0383,-8.9971,0;4.537,-8.1274,0;;12.752,-5.387,0;-.8675,1.5027,0;13.6195,-6.8897,0;.8675,1.5027,0;11.8845,-6.8897,0;1.4439,-3.7264,0;5.5422,-8.1229,0;.8675,.4975,0;11.8845,-5.8845,0;3.4634,-1.0063,0;9.2886,-4.3807,0;3.826,-3.3728,0;7.0553,-5.2435,0;5.6938,-2.1435,0;5.3298,-.7769,0;7.1925,-3.0117,0;8.5591,-2.6476,0;2.9582,-4.6036,0;6.4194,-6.6086,0;1.7328,-.0038,0;11.0192,-5.3833,0;2.5981,-.505,0;10.1539,-4.882,0;4.3272,-2.5075,0;7.5566,-4.3782,0;4.8285,-1.6422,0;8.0578,-3.5129,0;3.8235,-5.1049,0;5.5541,-6.1074,0;4.6888,-5.6061,0;0,2.0104,0;12.752,-7.3974,0;3.4619,-2.0063,0;8.4219,-4.8795,0;4.3247,-4.2396,0;6.0553,-5.2421,0;4.3301,-.5075,0;9.2901,-3.3807,0;2.826,-3.3714,0;7.5541,-6.1103,0;4.1875,-6.4714,0;-.7283,-2.4681,0;4.2838,-10.2952,0;.5696,-1.7174,0;-.7338,-3.9675,0;5.7832,-10.3006,0;3.5332,-8.9972,0;-1.3001,.2469,0;14.0522,-5.6339,0;1.8721,-2.4706,0;.5676,-4.7226,0;6.5383,-8.9993,0;4.2864,-7.6947,0;0,-.5,0;12.752,-4.887,0;-1.3012,1.7514,0;14.0533,-7.1384,0;1.3012,1.7514,0;11.4508,-7.1384,0;5.4432,-2.5761,0;5.9444,-1.7108,0;6.1265,-2.3941,0;5.7624,-1.0275,0;4.8971,-.5263,0;5.5804,-.3443,0;7.4432,-2.579,0;6.9419,-3.4443,0;6.7599,-2.761,0;8.1264,-2.397,0;8.9917,-2.8983,0;8.8097,-2.215,0;3.2088,-4.171,0;2.7076,-5.0363,0;6.67,-6.176,0;6.852,-6.8593,0;1.4822,-.4364,0;1.9834,.4289,0;10.7686,-5.8159,0;11.2699,-4.9506,0;2.8487,-.0724,0;2.3475,-.9377,0;10.4046,-4.4493,0;9.9033,-5.3146,0;4.7599,-2.7581,0;7.1239,-4.1276,0;4.3959,-1.3916,0;8.4905,-3.7636,0;3.5729,-5.5375,0;5.3035,-6.54,0;4.9394,-5.1735,0;3.0286,-2.2556,0;8.4212,-5.3795,0;4.8247,-4.2403,0;5.806,-4.8087,0;3.6875,-6.4707,0;
Duplicates	CHEMBL109220
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109220.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109220.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109220.sdf