CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196026_p7 (2538787)

Formula C₄₀H₅₀N₆O₈

MW 742.87

InChIKey MPDIBCOCKBMRHC-CBNPFTRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 108

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.55

logP 4.1084

PSA 210.46

MR 205.36

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.86239

PM7_Total_Energy_ev -9069.22365

PM7_Electronic_Energy_ev -104705.66418

PM7_Dipole_Debye 14.41571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 712.27

PM7_COSMO_Volue_cubic_ang 920.02

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 2.4195665796344645

OPENEYE_Name (3~{S})-4-[[(1~{S})-2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-4-oxo-butanoate

SMILES c1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)C)CC(=O)[O-]

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)C)CC(=O)O)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1

InChI 1/C40H50N6O8/c1-26(38(51)42-27(2)39(52)45-32(37(41)50)24-29-13-7-4-8-14-29)43-40(53)33(25-36(48)49)44-35(47)19-22-46-20-17-31(18-21-46)54-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,26-27,31-33H,17-25H2,1-2H3,(H2,41,50)(H,42,51)(H,43,53)(H,44,47)(H,45,52)(H,48,49)/f/h42-46H,41H2

InChI_3D 1S/C40H50N6O8/c1-26(38(51)42-27(2)39(52)45-32(37(41)50)24-29-13-7-4-8-14-29)43-40(53)33(25-36(48)49)44-35(47)19-22-46-20-17-31(18-21-46)54-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,26-27,31-33H,17-25H2,1-2H3,(H2,41,50)(H,42,51)(H,43,53)(H,44,47)(H,45,52)(H,48,49)/p+1/t26-,27-,32+,33-/m0/s1

AuxInfo 1/1/N:31,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,34,27,28,36,32,33,35,39,38,15,16,17,29,37,40,18,19,24,20,22,21,23,42,45,46,43,44,41,47,52,53,48,50,49,51,54/E:(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)(48,49)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;;s25;s26;s25s26;;;s15s17;s16;s19;s24;s34;s20s33;s21s30;s22s31;s23s35;s27s28s36;s20;s19s40;s21s37;s22s38;s23s39;d19;d20;d21;d22;d23;d24;s24;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s43;s44;s45;s46;s41;/rC:5.3736,-2.3745,0;7.5597,9.7102,0;5.0306,-3.3139,0;4.736,-1.6041,0;6.6203,10.0531,0;7.7382,8.7262,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;5.8516,9.4055,0;6.9694,8.0786,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;6.0222,8.4149,0;1.4214,-3.0554,0;.7807,-2.281,0;-2.4161,4.8783,0;5.137,6.3615,0;2.7875,6.8222,0;.394,6.7671,0;-1.9554,7.2278,0;-4.2498,5.2949,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.258,5.5336,0;-.8946,8.2967,0;2.4069,-2.8856,0;5.2574,7.7706,0;-1.7718,4.1135,0;-3.485,5.9392,0;-1.1275,3.3488,0;4.4927,7.1263,0;2.0227,6.1779,0;-.2503,7.5319,0;-2.7202,6.5835,0;0,2.0104,0;4.7968,5.4212,0;-2.0759,5.8187,0;3.7279,6.482,0;1.3785,6.9427,0;-1.0151,6.8876,0;-3.4006,4.7027,0;6.1214,6.5371,0;2.6119,7.8067,0;.0538,5.8267,0;-2.131,8.2122,0;-5.1901,5.635,0;-4.0742,4.3104,0;1.1236,-1.3417,0;5.8664,-2.2896,0;7.9421,10.0323,0;5.3511,-3.6977,0;4.9096,-1.1352,0;6.5333,10.5455,0;8.2086,8.5568,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;5.3819,9.5769,0;7.0587,7.5866,0;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;.9358,5.916,0;1.5801,5.1512,0;.8756,5.2115,0;-1.277,7.9745,0;-.5122,8.6188,0;-1.2167,8.679,0;2.4918,-3.3784,0;2.322,-2.3929,0;4.9353,8.153,0;5.5796,7.3882,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-3.8071,6.3216,0;-3.1629,5.5568,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.1705,7.5087,0;2.3449,5.7955,0;.1321,7.854,0;-3.0424,6.9659,0;5.1189,5.0388,0;4.3046,5.3334,0;-1.5837,5.9065,0;3.8157,5.9898,0;1.5485,7.4129,0;-.9273,6.3954,0;.3221,2.3928,0;

Duplicates CHEMBL5196026_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196026_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196026_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196026_p7.sdf

Formula	C₄₀H₅₀N₆O₈
MW	742.87
InChIKey	MPDIBCOCKBMRHC-CBNPFTRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	108
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.55
logP	4.1084
PSA	210.46
MR	205.36
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.86239
PM7_Total_Energy_ev	-9069.22365
PM7_Electronic_Energy_ev	-104705.66418
PM7_Dipole_Debye	14.41571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	712.27
PM7_COSMO_Volue_cubic_ang	920.02
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	2.4195665796344645
OPENEYE_Name	(3~{S})-4-[[(1~{S})-2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-4-oxo-butanoate
SMILES	c1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)C)CC(=O)[O-]
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)C)CC(=O)O)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI	1/C40H50N6O8/c1-26(38(51)42-27(2)39(52)45-32(37(41)50)24-29-13-7-4-8-14-29)43-40(53)33(25-36(48)49)44-35(47)19-22-46-20-17-31(18-21-46)54-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,26-27,31-33H,17-25H2,1-2H3,(H2,41,50)(H,42,51)(H,43,53)(H,44,47)(H,45,52)(H,48,49)/f/h42-46H,41H2
InChI_3D	1S/C40H50N6O8/c1-26(38(51)42-27(2)39(52)45-32(37(41)50)24-29-13-7-4-8-14-29)43-40(53)33(25-36(48)49)44-35(47)19-22-46-20-17-31(18-21-46)54-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,26-27,31-33H,17-25H2,1-2H3,(H2,41,50)(H,42,51)(H,43,53)(H,44,47)(H,45,52)(H,48,49)/p+1/t26-,27-,32+,33-/m0/s1
AuxInfo	1/1/N:31,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,34,27,28,36,32,33,35,39,38,15,16,17,29,37,40,18,19,24,20,22,21,23,42,45,46,43,44,41,47,52,53,48,50,49,51,54/E:(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)(48,49)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;;s25;s26;s25s26;;;s15s17;s16;s19;s24;s34;s20s33;s21s30;s22s31;s23s35;s27s28s36;s20;s19s40;s21s37;s22s38;s23s39;d19;d20;d21;d22;d23;d24;s24;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s43;s44;s45;s46;s41;/rC:5.3736,-2.3745,0;7.5597,9.7102,0;5.0306,-3.3139,0;4.736,-1.6041,0;6.6203,10.0531,0;7.7382,8.7262,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;5.8516,9.4055,0;6.9694,8.0786,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;6.0222,8.4149,0;1.4214,-3.0554,0;.7807,-2.281,0;-2.4161,4.8783,0;5.137,6.3615,0;2.7875,6.8222,0;.394,6.7671,0;-1.9554,7.2278,0;-4.2498,5.2949,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.258,5.5336,0;-.8946,8.2967,0;2.4069,-2.8856,0;5.2574,7.7706,0;-1.7718,4.1135,0;-3.485,5.9392,0;-1.1275,3.3488,0;4.4927,7.1263,0;2.0227,6.1779,0;-.2503,7.5319,0;-2.7202,6.5835,0;0,2.0104,0;4.7968,5.4212,0;-2.0759,5.8187,0;3.7279,6.482,0;1.3785,6.9427,0;-1.0151,6.8876,0;-3.4006,4.7027,0;6.1214,6.5371,0;2.6119,7.8067,0;.0538,5.8267,0;-2.131,8.2122,0;-5.1901,5.635,0;-4.0742,4.3104,0;1.1236,-1.3417,0;5.8664,-2.2896,0;7.9421,10.0323,0;5.3511,-3.6977,0;4.9096,-1.1352,0;6.5333,10.5455,0;8.2086,8.5568,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;5.3819,9.5769,0;7.0587,7.5866,0;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;.9358,5.916,0;1.5801,5.1512,0;.8756,5.2115,0;-1.277,7.9745,0;-.5122,8.6188,0;-1.2167,8.679,0;2.4918,-3.3784,0;2.322,-2.3929,0;4.9353,8.153,0;5.5796,7.3882,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-3.8071,6.3216,0;-3.1629,5.5568,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.1705,7.5087,0;2.3449,5.7955,0;.1321,7.854,0;-3.0424,6.9659,0;5.1189,5.0388,0;4.3046,5.3334,0;-1.5837,5.9065,0;3.8157,5.9898,0;1.5485,7.4129,0;-.9273,6.3954,0;.3221,2.3928,0;
Duplicates	CHEMBL5196026_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196026_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196026_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196026_p7.sdf