CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106959_p7_t0 (7392)

Formula C₄₀H₄₈N₁₁O₅

MW 762.89

InChIKey JDVCDJBHKUIJSL-UJYRLKEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 104

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.26

logP 4.885

PSA 279.85

MR 210.76

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.98756

PM7_Total_Energy_ev -9081.05055

PM7_Electronic_Energy_ev -122466.55713

PM7_Dipole_Debye 16.95304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.15

PM7_LUMO_Energy_ev -2.804

PM7_COSMO_Area_square_ang 626.66

PM7_COSMO_Volue_cubic_ang 961.47

PM7_Electron_Affinity_ev 2.804

PM7_Ionization_Energy_ev 10.15

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -6.477

PM7_Electronigativity_ev 6.477

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 5.710798938197659

OPENEYE_Name [(4~{S})-4-[[(2~{R})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-5-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES c1ccc(cc1)C(c2ccccc2)C(C(=O)NC(C(=O)NC(C(=O)N)Cc3c[nH]c4c3cccc4)CCC[NH+]=C(N)N)NC(=O)C(Cc5c[nH]cn5)NC(=O)C

Canonical_SMILES NC(=[NH]CCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](C(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)C)N

InChI 1/C40H47N11O5/c1-24(52)48-33(20-28-22-44-23-47-28)38(55)51-35(34(25-11-4-2-5-12-25)26-13-6-3-7-14-26)39(56)49-31(17-10-18-45-40(42)43)37(54)50-32(36(41)53)19-27-21-46-30-16-9-8-15-29(27)30/h2-9,11-16,21-23,31-35,46H,10,17-20H2,1H3,(H2,41,53)(H,44,47)(H,48,52)(H,49,56)(H,50,54)(H,51,55)(H4,42,43,45)/p+1/fC40H48N11O5/h44-45,48-51H,41-43H2/q+1

InChI_3D 1S/C40H48N11O5/c1-24(52)48-33(20-28-22-44-23-47-28)38(55)51-35(34(25-11-4-2-5-12-25)26-13-6-3-7-14-26)39(56)49-31(17-10-18-45-40(42)43)37(54)50-32(36(41)53)19-27-21-46-30-16-9-8-15-29(27)30/h2-9,11-16,21-23,31-35,45-46H,10,17-20,42-43H2,1H3,(H2,41,53)(H,44,47)(H,48,52)(H,49,56)(H,50,54)(H,51,55)/t31-,32-,33-,35+/m0/s1

AuxInfo 1/1/N:30,1,2,4,5,6,7,3,8,33,10,11,12,13,9,14,34,35,31,32,15,16,17,24,19,20,21,23,18,22,39,37,38,36,40,25,27,26,28,29,45,46,47,43,42,44,41,48,50,49,51,52,53,55,54,56/E:(2,3)(4,5,6,7)(11,12,13,14)(25,26)(42,43)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;;;d9;d10s11;d12s13;d15s18;d14s18;d16;;;;;;;s24;s21;s23;;s33;s33;s19s20;s25s31;s26s32;s27s34;s28s36;d17s23;d29s35;s16s17;s15s22;s25;s29;s29;s24s38;s27s37;s28s39;s26s40;d24;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s43;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s42;/rC:3.3608,-8.4845,0;8.6715,-8.2065,0;;4.3383,-8.6953,0;3.049,-7.5343,0;8.8823,-7.2289,0;7.7213,-8.5182,0;0,1.0058,0;.868,-.4978,0;5.011,-7.9484,0;3.7217,-6.7874,0;8.1353,-6.5563,0;6.9743,-7.8456,0;.868,1.5138,0;3.2858,.5023,0;11.3274,-4.8005,0;11.1602,-6.4115,0;1.736,-.0012,0;4.7061,-6.9906,0;7.1776,-6.8612,0;2.6938,-.3125,0;1.736,1.0058,0;10.349,-5.0071,0;9.2229,-1.9746,0;2.3607,-2.5236,0;8.1936,-4.4119,0;4.5988,-3.3737,0;5.8032,-4.2779,0;7.6357,1.293,0;9.8921,-1.2315,0;3.0028,-1.2636,0;9.6059,-4.3379,0;6.6063,-1.1443,0;5.9372,-1.8875,0;7.2755,-.4012,0;5.8771,-5.6901,0;3.3117,-2.2146,0;8.8628,-3.6688,0;5.268,-2.6306,0;6.5463,-4.947,0;10.2456,-6.0032,0;7.9447,.3419,0;11.8316,-5.6644,0;2.6938,1.3169,0;2.1527,-3.5018,0;8.3049,2.0361,0;6.6576,1.5009,0;9.5319,-2.9257,0;3.6207,-3.1657,0;6.0111,-3.2997,0;7.2154,-4.2039,0;8.2448,-1.7666,0;1.6176,-1.8544,0;8.5026,-5.363,0;4.9078,-4.3247,0;4.8521,-4.5868,0;3.0262,-8.8561,0;9.0431,-8.5411,0;-.4327,-.2506,0;4.4921,-9.1711,0;2.5598,-7.4311,0;9.3581,-7.0751,0;7.618,-9.0074,0;-.4337,1.2545,0;.8677,-.9978,0;5.4997,-8.0538,0;3.5658,-6.3123,0;8.2408,-6.0675,0;6.4993,-8.0015,0;.868,2.0138,0;3.7858,.5023,0;11.53,-4.3434,0;11.2641,-6.9006,0;9.5206,-.8969,0;10.2637,-1.5661,0;10.2267,-.8599,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.9404,-3.9664,0;9.2713,-4.7095,0;6.9779,-1.4789,0;6.2348,-.8098,0;6.3087,-2.222,0;5.5656,-1.5529,0;7.6471,-.7358,0;6.904,-.0666,0;5.5056,-5.3556,0;3.7873,-2.0602,0;8.4912,-3.3342,0;4.8965,-2.296,0;6.9178,-5.2816,0;12.329,-5.7153,0;2.8483,1.7924,0;1.6772,-3.6562,0;2.5243,-3.8363,0;8.7939,1.9321,0;8.1504,2.5116,0;6.5031,1.9765,0;6.323,1.1294,0;10.021,-3.0296,0;3.2861,-3.5373,0;6.4867,-3.1452,0;7.061,-3.7284,0;8.4338,.2379,0;

Duplicates CHEMBL106959_p7_t0;CHEMBL432018_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106959_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106959_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106959_p7_t0.sdf

Formula	C₄₀H₄₈N₁₁O₅
MW	762.89
InChIKey	JDVCDJBHKUIJSL-UJYRLKEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	104
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.26
logP	4.885
PSA	279.85
MR	210.76
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.98756
PM7_Total_Energy_ev	-9081.05055
PM7_Electronic_Energy_ev	-122466.55713
PM7_Dipole_Debye	16.95304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.15
PM7_LUMO_Energy_ev	-2.804
PM7_COSMO_Area_square_ang	626.66
PM7_COSMO_Volue_cubic_ang	961.47
PM7_Electron_Affinity_ev	2.804
PM7_Ionization_Energy_ev	10.15
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-6.477
PM7_Electronigativity_ev	6.477
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	5.710798938197659
OPENEYE_Name	[(4~{S})-4-[[(2~{R})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-5-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)C(C(=O)NC(C(=O)NC(C(=O)N)Cc3c[nH]c4c3cccc4)CCC[NH+]=C(N)N)NC(=O)C(Cc5c[nH]cn5)NC(=O)C
Canonical_SMILES	NC(=[NH]CCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](C(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)C)N
InChI	1/C40H47N11O5/c1-24(52)48-33(20-28-22-44-23-47-28)38(55)51-35(34(25-11-4-2-5-12-25)26-13-6-3-7-14-26)39(56)49-31(17-10-18-45-40(42)43)37(54)50-32(36(41)53)19-27-21-46-30-16-9-8-15-29(27)30/h2-9,11-16,21-23,31-35,46H,10,17-20H2,1H3,(H2,41,53)(H,44,47)(H,48,52)(H,49,56)(H,50,54)(H,51,55)(H4,42,43,45)/p+1/fC40H48N11O5/h44-45,48-51H,41-43H2/q+1
InChI_3D	1S/C40H48N11O5/c1-24(52)48-33(20-28-22-44-23-47-28)38(55)51-35(34(25-11-4-2-5-12-25)26-13-6-3-7-14-26)39(56)49-31(17-10-18-45-40(42)43)37(54)50-32(36(41)53)19-27-21-46-30-16-9-8-15-29(27)30/h2-9,11-16,21-23,31-35,45-46H,10,17-20,42-43H2,1H3,(H2,41,53)(H,44,47)(H,48,52)(H,49,56)(H,50,54)(H,51,55)/t31-,32-,33-,35+/m0/s1
AuxInfo	1/1/N:30,1,2,4,5,6,7,3,8,33,10,11,12,13,9,14,34,35,31,32,15,16,17,24,19,20,21,23,18,22,39,37,38,36,40,25,27,26,28,29,45,46,47,43,42,44,41,48,50,49,51,52,53,55,54,56/E:(2,3)(4,5,6,7)(11,12,13,14)(25,26)(42,43)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;;;d9;d10s11;d12s13;d15s18;d14s18;d16;;;;;;;s24;s21;s23;;s33;s33;s19s20;s25s31;s26s32;s27s34;s28s36;d17s23;d29s35;s16s17;s15s22;s25;s29;s29;s24s38;s27s37;s28s39;s26s40;d24;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s43;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s42;/rC:3.3608,-8.4845,0;8.6715,-8.2065,0;;4.3383,-8.6953,0;3.049,-7.5343,0;8.8823,-7.2289,0;7.7213,-8.5182,0;0,1.0058,0;.868,-.4978,0;5.011,-7.9484,0;3.7217,-6.7874,0;8.1353,-6.5563,0;6.9743,-7.8456,0;.868,1.5138,0;3.2858,.5023,0;11.3274,-4.8005,0;11.1602,-6.4115,0;1.736,-.0012,0;4.7061,-6.9906,0;7.1776,-6.8612,0;2.6938,-.3125,0;1.736,1.0058,0;10.349,-5.0071,0;9.2229,-1.9746,0;2.3607,-2.5236,0;8.1936,-4.4119,0;4.5988,-3.3737,0;5.8032,-4.2779,0;7.6357,1.293,0;9.8921,-1.2315,0;3.0028,-1.2636,0;9.6059,-4.3379,0;6.6063,-1.1443,0;5.9372,-1.8875,0;7.2755,-.4012,0;5.8771,-5.6901,0;3.3117,-2.2146,0;8.8628,-3.6688,0;5.268,-2.6306,0;6.5463,-4.947,0;10.2456,-6.0032,0;7.9447,.3419,0;11.8316,-5.6644,0;2.6938,1.3169,0;2.1527,-3.5018,0;8.3049,2.0361,0;6.6576,1.5009,0;9.5319,-2.9257,0;3.6207,-3.1657,0;6.0111,-3.2997,0;7.2154,-4.2039,0;8.2448,-1.7666,0;1.6176,-1.8544,0;8.5026,-5.363,0;4.9078,-4.3247,0;4.8521,-4.5868,0;3.0262,-8.8561,0;9.0431,-8.5411,0;-.4327,-.2506,0;4.4921,-9.1711,0;2.5598,-7.4311,0;9.3581,-7.0751,0;7.618,-9.0074,0;-.4337,1.2545,0;.8677,-.9978,0;5.4997,-8.0538,0;3.5658,-6.3123,0;8.2408,-6.0675,0;6.4993,-8.0015,0;.868,2.0138,0;3.7858,.5023,0;11.53,-4.3434,0;11.2641,-6.9006,0;9.5206,-.8969,0;10.2637,-1.5661,0;10.2267,-.8599,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.9404,-3.9664,0;9.2713,-4.7095,0;6.9779,-1.4789,0;6.2348,-.8098,0;6.3087,-2.222,0;5.5656,-1.5529,0;7.6471,-.7358,0;6.904,-.0666,0;5.5056,-5.3556,0;3.7873,-2.0602,0;8.4912,-3.3342,0;4.8965,-2.296,0;6.9178,-5.2816,0;12.329,-5.7153,0;2.8483,1.7924,0;1.6772,-3.6562,0;2.5243,-3.8363,0;8.7939,1.9321,0;8.1504,2.5116,0;6.5031,1.9765,0;6.323,1.1294,0;10.021,-3.0296,0;3.2861,-3.5373,0;6.4867,-3.1452,0;7.061,-3.7284,0;8.4338,.2379,0;
Duplicates	CHEMBL106959_p7_t0;CHEMBL432018_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106959_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106959_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106959_p7_t0.sdf