CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192441_p0 (2534821)

Formula C₄₄H₅₆N₈O₆

MW 792.98

InChIKey BKPFOHPKXHCZNW-DFDKKDBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 58

Number_Rings 5

Number_Bonds 118

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.9

logP 5.0214

PSA 200.64

MR 224.065

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.43259

PM7_Total_Energy_ev -9423.60707

PM7_Electronic_Energy_ev -112044.09768

PM7_Dipole_Debye 5.02844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev 0.085

PM7_COSMO_Area_square_ang 781.87

PM7_COSMO_Volue_cubic_ang 1005.08

PM7_Electron_Affinity_ev -0.085

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 2.159804924242424

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-(1~{H}-imidazol-5-ylmethyl)-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)Cc5cnc[nH]5)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)Cc1cnc[nH]1)C(C)C)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1

InChI 1/C44H56N8O6/c1-29(2)40(51-39(53)20-23-52-21-18-35(19-22-52)58-38-17-11-10-16-33(38)24-31-12-6-4-7-13-31)44(57)50-37(26-34-27-46-28-47-34)43(56)48-30(3)42(55)49-36(41(45)54)25-32-14-8-5-9-15-32/h4-17,27-30,35-37,40H,18-26H2,1-3H3,(H2,45,54)(H,46,47)(H,48,56)(H,49,55)(H,50,57)(H,51,53)/f/h47-51H,45H2

InChI_3D 1S/C44H56N8O6/c1-29(2)40(51-39(53)20-23-52-21-18-35(19-22-52)58-38-17-11-10-16-33(38)24-31-12-6-4-7-13-31)44(57)50-37(26-34-27-46-28-47-34)43(56)48-30(3)42(55)49-36(41(45)54)25-32-14-8-5-9-15-32/h4-17,27-30,35-37,40H,18-26H2,1-3H3,(H2,45,54)(H,46,47)(H,48,56)(H,49,55)(H,50,57)(H,51,53)/t30-,36+,37-,40-/m0/s1

AuxInfo 1/1/N:33,34,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,38,29,30,39,35,36,37,15,16,44,41,17,18,19,21,31,40,42,20,22,43,23,24,25,26,48,45,46,51,50,52,49,47,53,54,55,56,57,58/E:(1,2)(6,7)(8,9)(12,13)(14,15)(18,19)(21,22)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;;d9s10;d11s12;d13;d14s19;d15;;;;;;;;s27;s28;s27s28;;;;s17s19;s18;s21;s22;s38;s23s36;s24s32;s25s37;s26;s33s34s43;s15d16;s16s21;s29s30s39;s23;s22s43;s24s40;s25s41;s26s42;d22;d23;d24;d25;d26;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s46;s48;s48;s49;s50;s51;s52;/rC:5.3736,-2.3745,0;6.7321,14.7529,0;5.0306,-3.3139,0;4.736,-1.6041,0;5.8646,14.2554,0;7.5996,14.2554,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;5.8646,13.2502,0;7.5996,13.2502,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.5552,9.7118,0;2.8659,10.6669,0;3.3924,-2.7159,0;6.7321,12.7425,0;1.4214,-3.0554,0;.7807,-2.281,0;2.366,9.1264,0;1,4.0104,0;7.7321,10.7425,0;5.866,9.2425,0;4.366,7.3764,0;2.5,5.8764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.866,7.2425,0;3.5,3.8764,0;2.5,2.8764,0;2.4069,-2.8856,0;6.7321,11.7425,0;2.366,7.3764,0;0,4.0104,0;0,3.0104,0;6.7321,10.7425,0;5.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;2.5,3.8764,0;1.8643,10.6643,0;3.177,9.7119,0;0,2.0104,0;8.2321,9.8764,0;1.5,4.8764,0;6.7321,9.7425,0;4.866,8.2425,0;3.366,6.3764,0;1.5,3.1444,0;8.232,11.6085,0;5,9.7425,0;4.866,6.5104,0;1.634,6.3764,0;1.1236,-1.3417,0;5.8664,-2.2896,0;6.7321,15.2529,0;5.3511,-3.6977,0;4.9096,-1.1352,0;5.4319,14.506,0;8.0322,14.506,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;5.4308,13.0014,0;8.0333,13.0014,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.0799,9.5564,0;3.1591,11.072,0;-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;6.366,7.2425,0;5.366,7.2425,0;5.866,6.7425,0;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;6.2321,11.7425,0;7.2321,11.7425,0;2.366,6.8764,0;1.866,7.3764,0;-.5,4.0104,0;0,4.5104,0;-.5,3.0104,0;.5,3.0104,0;6.2321,10.7425,0;6.366,8.2425,0;3.366,7.8764,0;3,4.8764,0;2,3.8764,0;3.6524,9.5568,0;7.9821,9.4434,0;8.7321,9.8764,0;1.25,5.3094,0;7.1651,9.4925,0;4.616,8.6755,0;3.799,6.1264,0;

Duplicates CHEMBL5192441_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192441_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192441_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192441_p0.sdf

Formula	C₄₄H₅₆N₈O₆
MW	792.98
InChIKey	BKPFOHPKXHCZNW-DFDKKDBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	58
Number_Rings	5
Number_Bonds	118
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.9
logP	5.0214
PSA	200.64
MR	224.065
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.43259
PM7_Total_Energy_ev	-9423.60707
PM7_Electronic_Energy_ev	-112044.09768
PM7_Dipole_Debye	5.02844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	0.085
PM7_COSMO_Area_square_ang	781.87
PM7_COSMO_Volue_cubic_ang	1005.08
PM7_Electron_Affinity_ev	-0.085
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	2.159804924242424
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-(1~{H}-imidazol-5-ylmethyl)-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)Cc5cnc[nH]5)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)Cc1cnc[nH]1)C(C)C)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI	1/C44H56N8O6/c1-29(2)40(51-39(53)20-23-52-21-18-35(19-22-52)58-38-17-11-10-16-33(38)24-31-12-6-4-7-13-31)44(57)50-37(26-34-27-46-28-47-34)43(56)48-30(3)42(55)49-36(41(45)54)25-32-14-8-5-9-15-32/h4-17,27-30,35-37,40H,18-26H2,1-3H3,(H2,45,54)(H,46,47)(H,48,56)(H,49,55)(H,50,57)(H,51,53)/f/h47-51H,45H2
InChI_3D	1S/C44H56N8O6/c1-29(2)40(51-39(53)20-23-52-21-18-35(19-22-52)58-38-17-11-10-16-33(38)24-31-12-6-4-7-13-31)44(57)50-37(26-34-27-46-28-47-34)43(56)48-30(3)42(55)49-36(41(45)54)25-32-14-8-5-9-15-32/h4-17,27-30,35-37,40H,18-26H2,1-3H3,(H2,45,54)(H,46,47)(H,48,56)(H,49,55)(H,50,57)(H,51,53)/t30-,36+,37-,40-/m0/s1
AuxInfo	1/1/N:33,34,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,38,29,30,39,35,36,37,15,16,44,41,17,18,19,21,31,40,42,20,22,43,23,24,25,26,48,45,46,51,50,52,49,47,53,54,55,56,57,58/E:(1,2)(6,7)(8,9)(12,13)(14,15)(18,19)(21,22)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;;d9s10;d11s12;d13;d14s19;d15;;;;;;;;s27;s28;s27s28;;;;s17s19;s18;s21;s22;s38;s23s36;s24s32;s25s37;s26;s33s34s43;s15d16;s16s21;s29s30s39;s23;s22s43;s24s40;s25s41;s26s42;d22;d23;d24;d25;d26;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s46;s48;s48;s49;s50;s51;s52;/rC:5.3736,-2.3745,0;6.7321,14.7529,0;5.0306,-3.3139,0;4.736,-1.6041,0;5.8646,14.2554,0;7.5996,14.2554,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;5.8646,13.2502,0;7.5996,13.2502,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.5552,9.7118,0;2.8659,10.6669,0;3.3924,-2.7159,0;6.7321,12.7425,0;1.4214,-3.0554,0;.7807,-2.281,0;2.366,9.1264,0;1,4.0104,0;7.7321,10.7425,0;5.866,9.2425,0;4.366,7.3764,0;2.5,5.8764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.866,7.2425,0;3.5,3.8764,0;2.5,2.8764,0;2.4069,-2.8856,0;6.7321,11.7425,0;2.366,7.3764,0;0,4.0104,0;0,3.0104,0;6.7321,10.7425,0;5.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;2.5,3.8764,0;1.8643,10.6643,0;3.177,9.7119,0;0,2.0104,0;8.2321,9.8764,0;1.5,4.8764,0;6.7321,9.7425,0;4.866,8.2425,0;3.366,6.3764,0;1.5,3.1444,0;8.232,11.6085,0;5,9.7425,0;4.866,6.5104,0;1.634,6.3764,0;1.1236,-1.3417,0;5.8664,-2.2896,0;6.7321,15.2529,0;5.3511,-3.6977,0;4.9096,-1.1352,0;5.4319,14.506,0;8.0322,14.506,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;5.4308,13.0014,0;8.0333,13.0014,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.0799,9.5564,0;3.1591,11.072,0;-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;6.366,7.2425,0;5.366,7.2425,0;5.866,6.7425,0;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;6.2321,11.7425,0;7.2321,11.7425,0;2.366,6.8764,0;1.866,7.3764,0;-.5,4.0104,0;0,4.5104,0;-.5,3.0104,0;.5,3.0104,0;6.2321,10.7425,0;6.366,8.2425,0;3.366,7.8764,0;3,4.8764,0;2,3.8764,0;3.6524,9.5568,0;7.9821,9.4434,0;8.7321,9.8764,0;1.25,5.3094,0;7.1651,9.4925,0;4.616,8.6755,0;3.799,6.1264,0;
Duplicates	CHEMBL5192441_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192441_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192441_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192441_p0.sdf