CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105462_p0_t1 (5669)

Formula C₄₆H₅₈N₁₂O₆

MW 875.04

InChIKey WZHKXNSOCOQYQX-KSWZXVLLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 122

Number_Heavy_Atoms 64

Number_Rings 6

Number_Bonds 127

Rotat_Bonds 28

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 18

HB_Donor 11

HB_Acceptor 7

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 0.58

logP 2.2496

PSA 304.13

MR 242.714

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.52695

PM7_Total_Energy_ev -10427.03561

PM7_Electronic_Energy_ev -140503.16065

PM7_Dipole_Debye 28.60726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.978

PM7_LUMO_Energy_ev -4.799

PM7_COSMO_Area_square_ang 793.62

PM7_COSMO_Volue_cubic_ang 1094.75

PM7_Electron_Affinity_ev 4.799

PM7_Ionization_Energy_ev 11.978

PM7_Energy_Gap_ev 7.179

PM7_Global_Hardness_ev 3.5895

PM7_Global_Softness_ev 0.2785903329154478

PM7_Chemical_Potential_ev -8.3885

PM7_Electronigativity_ev 8.3885

PM7_Back_Donation_Energy_ev -0.897375

PM7_Electrophilicity_ev 9.801773540883131

OPENEYE_Name [(5~{S})-6-amino-5-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-oxo-hexyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCC[NH3+])NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4c[nH]c5c4cccc5)NC(=O)C(Cc6cnc[nH]6)[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1cnc[nH]1)[NH3+])C

InChI 1/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/p+2/fC46H58N12O6/h47-48,53-58H,49H2/q+2

InChI_3D 1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/p+2/t27-,34-,37-,38+,39+,40-/m0/s1

AuxInfo 1/1/N:32,1,4,5,2,3,6,7,37,38,10,11,8,9,12,13,39,40,33,34,35,36,15,16,14,17,42,20,21,22,25,18,19,46,23,24,41,43,44,45,26,27,31,29,28,30,57,58,51,47,48,49,50,53,52,55,56,54,59,60,64,62,61,63/E:(3,4)(11,12)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;;;d8;d9;d10s11;d15s18;d16s19;d12s18;d13s19;d14;;;;;;;;s20;s21;s22;s25;;s37;s37;s38;s26s39;s27s32;s28s33;s29s34;s30s35;s31s36;s14d17;s15s23;s16s24;s17s25;s26;s28s41;s29s42;s30s43;s27s45;s31s44;s40;s46;d26;d27;d28;d29;d30;d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s48;s49;s50;s51;s51;s52;s53;s54;s55;s56;s57;s57;s57;s58;s58;s58;/rC:-2.5022,-3.3039,0;;4.6939,-9.3839,0;-3.1736,-4.0451,0;-1.5234,-3.509,0;0,1.0058,0;4.6939,-10.3897,0;.868,-.4978,0;3.8259,-8.8861,0;-2.863,-5.0011,0;-1.2129,-4.465,0;.868,1.5138,0;3.8259,-10.8977,0;7.8619,.2381,0;3.2858,.5023,0;1.4081,-9.8862,0;9.1753,-.7134,0;1.736,-.0012,0;2.9579,-9.3827,0;-1.8811,-5.2159,0;2.6938,-.3125,0;2.0001,-9.0714,0;1.736,1.0058,0;2.9579,-10.3897,0;7.5557,-.7139,0;-3.5796,-8.3963,0;2.5412,-5.8822,0;-.9541,-8.0691,0;3.8524,-3.879,0;.4311,-7.4783,0;4.7025,-1.6408,0;4.4433,-5.2642,0;-1.5721,-6.167,0;3.2345,-1.9769,0;1.6911,-8.1204,0;6.6046,-1.0229,0;-3.0174,-10.5606,0;-3.2253,-11.5387,0;-2.8094,-9.5824,0;-3.4333,-12.5168,0;-2.6015,-8.6043,0;3.4922,-5.5732,0;-1.2631,-7.1181,0;3.5435,-2.9279,0;1.3821,-7.1693,0;5.6536,-1.3319,0;8.8633,.2384,0;2.6938,1.3169,0;2.0001,-10.7008,0;8.3631,-1.3044,0;-3.8886,-7.4452,0;-1.6233,-8.8122,0;3.1833,-4.6221,0;-.312,-6.8091,0;2.3332,-6.8603,0;4.4945,-2.619,0;-3.6412,-13.495,0;5.3446,-.3808,0;-4.2488,-9.1394,0;1.7981,-5.213,0;.024,-8.2771,0;4.8306,-4.087,0;.2231,-8.4564,0;3.9594,-.9717,0;-2.6567,-2.8283,0;-.4327,-.2506,0;5.1265,-9.1333,0;-3.6625,-3.9404,0;-1.1894,-3.137,0;-.4337,1.2545,0;5.1276,-10.6384,0;.8677,-.9978,0;3.8261,-8.3861,0;-3.1987,-5.3717,0;-.7235,-4.5676,0;.868,2.0138,0;3.8259,-11.3977,0;7.5673,.6421,0;3.7858,.5023,0;.9081,-9.8863,0;9.6511,-.8671,0;4.2888,-4.7887,0;4.5978,-5.7398,0;4.9188,-5.1097,0;-2.0476,-6.3215,0;-1.0966,-6.0125,0;2.759,-2.1314,0;3.71,-1.8224,0;1.2156,-8.2748,0;2.1666,-7.9659,0;6.7591,-1.4984,0;6.4502,-.5474,0;-3.5064,-10.4566,0;-2.5283,-10.6645,0;-2.7363,-11.6427,0;-3.7144,-11.4347,0;-3.2985,-9.4784,0;-2.3203,-9.6864,0;-2.9442,-12.6208,0;-3.9224,-12.4128,0;-2.4975,-8.1152,0;3.6467,-6.0487,0;-1.7387,-7.2725,0;3.0679,-3.0824,0;1.2277,-6.6937,0;5.8081,-1.8074,0;2.8483,1.7924,0;1.8456,-11.1764,0;8.3625,-1.8044,0;-3.554,-7.0737,0;-4.3776,-7.3413,0;-1.4688,-9.2878,0;2.6942,-4.5182,0;-.2081,-6.32,0;2.7048,-7.1949,0;4.8661,-2.9536,0;-3.1522,-13.5989,0;-4.1303,-13.391,0;-3.7452,-13.984,0;4.8691,-.5353,0;5.8201,-.2263,0;5.1901,.0947,0;

Duplicates CHEMBL105462_p0_t1;CHEMBL105462_p7_t1;CHEMBL273376_p0_t1;CHEMBL273376_p7_t1;CHEMBL337618_p0_t1;CHEMBL337618_p7_t1;CHEMBL433540_p0_t1;CHEMBL433540_p7_t1;CHEMBL3910992_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p0_t1.sdf

Formula	C₄₆H₅₈N₁₂O₆
MW	875.04
InChIKey	WZHKXNSOCOQYQX-KSWZXVLLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	122
Number_Heavy_Atoms	64
Number_Rings	6
Number_Bonds	127
Rotat_Bonds	28
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	18
HB_Donor	11
HB_Acceptor	7
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	0.58
logP	2.2496
PSA	304.13
MR	242.714
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.52695
PM7_Total_Energy_ev	-10427.03561
PM7_Electronic_Energy_ev	-140503.16065
PM7_Dipole_Debye	28.60726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.978
PM7_LUMO_Energy_ev	-4.799
PM7_COSMO_Area_square_ang	793.62
PM7_COSMO_Volue_cubic_ang	1094.75
PM7_Electron_Affinity_ev	4.799
PM7_Ionization_Energy_ev	11.978
PM7_Energy_Gap_ev	7.179
PM7_Global_Hardness_ev	3.5895
PM7_Global_Softness_ev	0.2785903329154478
PM7_Chemical_Potential_ev	-8.3885
PM7_Electronigativity_ev	8.3885
PM7_Back_Donation_Energy_ev	-0.897375
PM7_Electrophilicity_ev	9.801773540883131
OPENEYE_Name	[(5~{S})-6-amino-5-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCC[NH3+])NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4c[nH]c5c4cccc5)NC(=O)C(Cc6cnc[nH]6)[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1cnc[nH]1)[NH3+])C
InChI	1/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/p+2/fC46H58N12O6/h47-48,53-58H,49H2/q+2
InChI_3D	1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/p+2/t27-,34-,37-,38+,39+,40-/m0/s1
AuxInfo	1/1/N:32,1,4,5,2,3,6,7,37,38,10,11,8,9,12,13,39,40,33,34,35,36,15,16,14,17,42,20,21,22,25,18,19,46,23,24,41,43,44,45,26,27,31,29,28,30,57,58,51,47,48,49,50,53,52,55,56,54,59,60,64,62,61,63/E:(3,4)(11,12)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;;;d8;d9;d10s11;d15s18;d16s19;d12s18;d13s19;d14;;;;;;;;s20;s21;s22;s25;;s37;s37;s38;s26s39;s27s32;s28s33;s29s34;s30s35;s31s36;s14d17;s15s23;s16s24;s17s25;s26;s28s41;s29s42;s30s43;s27s45;s31s44;s40;s46;d26;d27;d28;d29;d30;d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s48;s49;s50;s51;s51;s52;s53;s54;s55;s56;s57;s57;s57;s58;s58;s58;/rC:-2.5022,-3.3039,0;;4.6939,-9.3839,0;-3.1736,-4.0451,0;-1.5234,-3.509,0;0,1.0058,0;4.6939,-10.3897,0;.868,-.4978,0;3.8259,-8.8861,0;-2.863,-5.0011,0;-1.2129,-4.465,0;.868,1.5138,0;3.8259,-10.8977,0;7.8619,.2381,0;3.2858,.5023,0;1.4081,-9.8862,0;9.1753,-.7134,0;1.736,-.0012,0;2.9579,-9.3827,0;-1.8811,-5.2159,0;2.6938,-.3125,0;2.0001,-9.0714,0;1.736,1.0058,0;2.9579,-10.3897,0;7.5557,-.7139,0;-3.5796,-8.3963,0;2.5412,-5.8822,0;-.9541,-8.0691,0;3.8524,-3.879,0;.4311,-7.4783,0;4.7025,-1.6408,0;4.4433,-5.2642,0;-1.5721,-6.167,0;3.2345,-1.9769,0;1.6911,-8.1204,0;6.6046,-1.0229,0;-3.0174,-10.5606,0;-3.2253,-11.5387,0;-2.8094,-9.5824,0;-3.4333,-12.5168,0;-2.6015,-8.6043,0;3.4922,-5.5732,0;-1.2631,-7.1181,0;3.5435,-2.9279,0;1.3821,-7.1693,0;5.6536,-1.3319,0;8.8633,.2384,0;2.6938,1.3169,0;2.0001,-10.7008,0;8.3631,-1.3044,0;-3.8886,-7.4452,0;-1.6233,-8.8122,0;3.1833,-4.6221,0;-.312,-6.8091,0;2.3332,-6.8603,0;4.4945,-2.619,0;-3.6412,-13.495,0;5.3446,-.3808,0;-4.2488,-9.1394,0;1.7981,-5.213,0;.024,-8.2771,0;4.8306,-4.087,0;.2231,-8.4564,0;3.9594,-.9717,0;-2.6567,-2.8283,0;-.4327,-.2506,0;5.1265,-9.1333,0;-3.6625,-3.9404,0;-1.1894,-3.137,0;-.4337,1.2545,0;5.1276,-10.6384,0;.8677,-.9978,0;3.8261,-8.3861,0;-3.1987,-5.3717,0;-.7235,-4.5676,0;.868,2.0138,0;3.8259,-11.3977,0;7.5673,.6421,0;3.7858,.5023,0;.9081,-9.8863,0;9.6511,-.8671,0;4.2888,-4.7887,0;4.5978,-5.7398,0;4.9188,-5.1097,0;-2.0476,-6.3215,0;-1.0966,-6.0125,0;2.759,-2.1314,0;3.71,-1.8224,0;1.2156,-8.2748,0;2.1666,-7.9659,0;6.7591,-1.4984,0;6.4502,-.5474,0;-3.5064,-10.4566,0;-2.5283,-10.6645,0;-2.7363,-11.6427,0;-3.7144,-11.4347,0;-3.2985,-9.4784,0;-2.3203,-9.6864,0;-2.9442,-12.6208,0;-3.9224,-12.4128,0;-2.4975,-8.1152,0;3.6467,-6.0487,0;-1.7387,-7.2725,0;3.0679,-3.0824,0;1.2277,-6.6937,0;5.8081,-1.8074,0;2.8483,1.7924,0;1.8456,-11.1764,0;8.3625,-1.8044,0;-3.554,-7.0737,0;-4.3776,-7.3413,0;-1.4688,-9.2878,0;2.6942,-4.5182,0;-.2081,-6.32,0;2.7048,-7.1949,0;4.8661,-2.9536,0;-3.1522,-13.5989,0;-4.1303,-13.391,0;-3.7452,-13.984,0;4.8691,-.5353,0;5.8201,-.2263,0;5.1901,.0947,0;
Duplicates	CHEMBL105462_p0_t1;CHEMBL105462_p7_t1;CHEMBL273376_p0_t1;CHEMBL273376_p7_t1;CHEMBL337618_p0_t1;CHEMBL337618_p7_t1;CHEMBL433540_p0_t1;CHEMBL433540_p7_t1;CHEMBL3910992_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p0_t1.sdf