CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185281_p0 (2527050)

Formula C₄₇H₅₈N₆O₆

MW 803.01

InChIKey BPMHYYFFJULORH-YIMBISJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 59

Number_Rings 5

Number_Bonds 121

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.1

logP 6.2983

PSA 171.96

MR 231.919

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.28189

PM7_Total_Energy_ev -9446.76665

PM7_Electronic_Energy_ev -110218.78759

PM7_Dipole_Debye 3.32869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 815.32

PM7_COSMO_Volue_cubic_ang 1038.16

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -4.506

PM7_Electronigativity_ev 4.506

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 2.3543641001855287

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]-2-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]-3-methyl-butanamide

SMILES c1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)Cc5ccccc5)C(C)C

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)C)Cc1ccccc1)C(C)C)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1

InChI 1/C47H58N6O6/c1-32(2)43(52-42(54)25-28-53-26-23-38(24-27-53)59-41-22-14-13-21-37(41)29-34-15-7-4-8-16-34)47(58)51-40(31-36-19-11-6-12-20-36)46(57)49-33(3)45(56)50-39(44(48)55)30-35-17-9-5-10-18-35/h4-22,32-33,38-40,43H,23-31H2,1-3H3,(H2,48,55)(H,49,57)(H,50,56)(H,51,58)(H,52,54)/f/h49-52H,48H2

InChI_3D 1S/C47H58N6O6/c1-32(2)43(52-42(54)25-28-53-26-23-38(24-27-53)59-41-22-14-13-21-37(41)29-34-15-7-4-8-16-34)47(58)51-40(31-36-19-11-6-12-20-36)46(57)49-33(3)45(56)50-39(44(48)55)30-35-17-9-5-10-18-35/h4-22,32-33,38-40,43H,23-31H2,1-3H3,(H2,48,55)(H,49,57)(H,50,56)(H,51,58)(H,52,54)/t33-,39+,40-,43-/m0/s1

AuxInfo 1/1/N:36,37,35,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,30,31,41,32,33,42,38,39,40,47,44,20,21,22,23,34,43,45,24,25,46,26,27,28,29,49,52,51,53,50,48,54,55,56,57,58,59/E:(1,2)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(23,24)(26,27)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;d19s23;;;;;;;;s30;s31;s30s31;;;;s20s23;s21;s22;s25;s41;s26s39;s27s35;s28s40;s29;s36s37s46;s32s33s42;s26;s25s46;s27s43;s28s44;s29s45;d25;d26;d27;d28;d29;s24s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s49;s49;s50;s51;s52;s53;/rC:5.3736,-2.3745,0;8.366,11.3868,0;3.366,11.3868,0;5.0306,-3.3139,0;4.736,-1.6041,0;9.2335,10.8893,0;7.4985,10.8893,0;2.4985,10.8893,0;4.2335,10.8893,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;9.2335,9.8841,0;7.4985,9.8841,0;2.4985,9.8841,0;4.2335,9.8841,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;8.366,9.3764,0;3.366,9.3764,0;1.4214,-3.0554,0;.7807,-2.281,0;1,4.0104,0;9.366,7.3764,0;6.866,6.5104,0;4.366,7.3764,0;2.5,5.8764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.866,5.5104,0;3.5,3.8764,0;2.5,2.8764,0;2.4069,-2.8856,0;8.366,8.3764,0;3.366,8.3764,0;0,4.0104,0;0,3.0104,0;8.366,7.3764,0;5.866,6.5104,0;3.366,7.3764,0;2.5,4.8764,0;2.5,3.8764,0;0,2.0104,0;9.866,6.5104,0;1.5,4.8764,0;7.366,7.3764,0;4.866,6.5104,0;3.366,6.3764,0;1.5,3.1444,0;9.866,8.2425,0;7.366,5.6444,0;4.866,8.2425,0;1.634,6.3764,0;1.1236,-1.3417,0;5.8664,-2.2896,0;8.366,11.8868,0;3.366,11.8868,0;5.3511,-3.6977,0;4.9096,-1.1352,0;9.6662,11.14,0;7.0659,11.14,0;2.0659,11.14,0;4.6662,11.14,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;9.6673,9.6354,0;7.0648,9.6354,0;2.0648,9.6354,0;4.6673,9.6354,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.366,5.5104,0;6.366,5.5104,0;5.866,5.0104,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;3,2.8764,0;2,2.8764,0;2.5,2.3764,0;2.4918,-3.3784,0;2.322,-2.3929,0;8.866,8.3764,0;7.866,8.3764,0;2.866,8.3764,0;3.866,8.3764,0;-.5,4.0104,0;0,4.5104,0;-.5,3.0104,0;.5,3.0104,0;8.366,6.8764,0;5.866,7.0104,0;2.866,7.3764,0;3,4.8764,0;2,3.8764,0;9.616,6.0774,0;10.366,6.5104,0;1.25,5.3094,0;7.116,7.8094,0;4.616,6.0774,0;3.799,6.1264,0;

Duplicates CHEMBL5185281_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185281_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185281_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185281_p0.sdf

Formula	C₄₇H₅₈N₆O₆
MW	803.01
InChIKey	BPMHYYFFJULORH-YIMBISJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	59
Number_Rings	5
Number_Bonds	121
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.1
logP	6.2983
PSA	171.96
MR	231.919
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.28189
PM7_Total_Energy_ev	-9446.76665
PM7_Electronic_Energy_ev	-110218.78759
PM7_Dipole_Debye	3.32869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	815.32
PM7_COSMO_Volue_cubic_ang	1038.16
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-4.506
PM7_Electronigativity_ev	4.506
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	2.3543641001855287
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]-2-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]-3-methyl-butanamide
SMILES	c1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)Cc5ccccc5)C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)C)Cc1ccccc1)C(C)C)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI	1/C47H58N6O6/c1-32(2)43(52-42(54)25-28-53-26-23-38(24-27-53)59-41-22-14-13-21-37(41)29-34-15-7-4-8-16-34)47(58)51-40(31-36-19-11-6-12-20-36)46(57)49-33(3)45(56)50-39(44(48)55)30-35-17-9-5-10-18-35/h4-22,32-33,38-40,43H,23-31H2,1-3H3,(H2,48,55)(H,49,57)(H,50,56)(H,51,58)(H,52,54)/f/h49-52H,48H2
InChI_3D	1S/C47H58N6O6/c1-32(2)43(52-42(54)25-28-53-26-23-38(24-27-53)59-41-22-14-13-21-37(41)29-34-15-7-4-8-16-34)47(58)51-40(31-36-19-11-6-12-20-36)46(57)49-33(3)45(56)50-39(44(48)55)30-35-17-9-5-10-18-35/h4-22,32-33,38-40,43H,23-31H2,1-3H3,(H2,48,55)(H,49,57)(H,50,56)(H,51,58)(H,52,54)/t33-,39+,40-,43-/m0/s1
AuxInfo	1/1/N:36,37,35,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,30,31,41,32,33,42,38,39,40,47,44,20,21,22,23,34,43,45,24,25,46,26,27,28,29,49,52,51,53,50,48,54,55,56,57,58,59/E:(1,2)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(23,24)(26,27)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;d19s23;;;;;;;;s30;s31;s30s31;;;;s20s23;s21;s22;s25;s41;s26s39;s27s35;s28s40;s29;s36s37s46;s32s33s42;s26;s25s46;s27s43;s28s44;s29s45;d25;d26;d27;d28;d29;s24s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s49;s49;s50;s51;s52;s53;/rC:5.3736,-2.3745,0;8.366,11.3868,0;3.366,11.3868,0;5.0306,-3.3139,0;4.736,-1.6041,0;9.2335,10.8893,0;7.4985,10.8893,0;2.4985,10.8893,0;4.2335,10.8893,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;9.2335,9.8841,0;7.4985,9.8841,0;2.4985,9.8841,0;4.2335,9.8841,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;8.366,9.3764,0;3.366,9.3764,0;1.4214,-3.0554,0;.7807,-2.281,0;1,4.0104,0;9.366,7.3764,0;6.866,6.5104,0;4.366,7.3764,0;2.5,5.8764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.866,5.5104,0;3.5,3.8764,0;2.5,2.8764,0;2.4069,-2.8856,0;8.366,8.3764,0;3.366,8.3764,0;0,4.0104,0;0,3.0104,0;8.366,7.3764,0;5.866,6.5104,0;3.366,7.3764,0;2.5,4.8764,0;2.5,3.8764,0;0,2.0104,0;9.866,6.5104,0;1.5,4.8764,0;7.366,7.3764,0;4.866,6.5104,0;3.366,6.3764,0;1.5,3.1444,0;9.866,8.2425,0;7.366,5.6444,0;4.866,8.2425,0;1.634,6.3764,0;1.1236,-1.3417,0;5.8664,-2.2896,0;8.366,11.8868,0;3.366,11.8868,0;5.3511,-3.6977,0;4.9096,-1.1352,0;9.6662,11.14,0;7.0659,11.14,0;2.0659,11.14,0;4.6662,11.14,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;9.6673,9.6354,0;7.0648,9.6354,0;2.0648,9.6354,0;4.6673,9.6354,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.366,5.5104,0;6.366,5.5104,0;5.866,5.0104,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;3,2.8764,0;2,2.8764,0;2.5,2.3764,0;2.4918,-3.3784,0;2.322,-2.3929,0;8.866,8.3764,0;7.866,8.3764,0;2.866,8.3764,0;3.866,8.3764,0;-.5,4.0104,0;0,4.5104,0;-.5,3.0104,0;.5,3.0104,0;8.366,6.8764,0;5.866,7.0104,0;2.866,7.3764,0;3,4.8764,0;2,3.8764,0;9.616,6.0774,0;10.366,6.5104,0;1.25,5.3094,0;7.116,7.8094,0;4.616,6.0774,0;3.799,6.1264,0;
Duplicates	CHEMBL5185281_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185281_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185281_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185281_p0.sdf