CompChem-Database: details for selected entry

DB06610_p0 (5951)

FormulaC90H127N27O12
MW1779.17
InChIKeyMVPAMLBUDIFYGK-IBMXMYQQNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms256
Number_Heavy_Atoms129
Number_Rings10
Number_Bonds265
Rotat_Bonds63
Unbranched_Chain5
Chiral_Centers13
ONatoms39
HB_Donor22
HB_Acceptor12
OpenEye_HB_Donors31
OpenEye_HB_Acceptors17
Lipinski_HB_Donors25
Lipinski_HB_Acceptors39
Lipinski_Violations3
XLogP30
XLogP-0.39
logP10.1188
PSA646.51
MR498.726
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-391.19483
PM7_Total_Energy_ev-21342.63431
PM7_Electronic_Energy_ev-445821.73393
PM7_Dipole_Debye16.61109
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.139
PM7_LUMO_Energy_ev-0.21
PM7_COSMO_Area_square_ang1344.76
PM7_COSMO_Volue_cubic_ang2289.81
PM7_Electron_Affinity_ev0.21
PM7_Ionization_Energy_ev8.139
PM7_Energy_Gap_ev7.929
PM7_Global_Hardness_ev3.9645
PM7_Global_Softness_ev0.2522386177323748
PM7_Chemical_Potential_ev-4.1745
PM7_Electronigativity_ev4.1745
PM7_Back_Donation_Energy_ev-0.991125
PM7_Electrophilicity_ev2.1978118615209987
OPENEYE_Name(2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-2-[(2~{S})-2-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-5-amino-1-carbamoyl-pentyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-amino-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCCN)CCCNC(=N)N)CCCNC(=N)N)Cc5c[nH]c6c5cccc6)Cc7c[nH]c8c7cccc8)Cc9c[nH]c1c9cccc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)N
Canonical_SMILESNCCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N
InChI1/C90H127N27O12/c1-5-51(4)75(92)85(127)113-68(41-50(2)3)80(122)109-67(32-18-38-102-90(98)99)79(121)114-71(44-54-48-105-62-27-12-8-23-58(54)62)86(128)116-39-19-34-74(116)84(126)112-70(43-53-47-104-61-26-11-7-22-57(53)61)82(124)115-72(45-55-49-106-63-28-13-9-24-59(55)63)87(129)117-40-20-33-73(117)83(125)111-69(42-52-46-103-60-25-10-6-21-56(52)60)81(123)110-66(31-17-37-101-89(96)97)78(120)108-65(30-16-36-100-88(94)95)77(119)107-64(76(93)118)29-14-15-35-91/h6-13,21-28,46-51,64-75,103-106H,5,14-20,29-45,91-92H2,1-4H3,(H2,93,118)(H,107,119)(H,108,120)(H,109,122)(H,110,123)(H,111,125)(H,112,126)(H,113,127)(H,114,121)(H,115,124)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/f/h94,96,98,100-102,107-115H,93,95,97,99H2
InChI_3D1S/C90H127N27O12/c1-5-51(4)75(92)85(127)113-68(41-50(2)3)80(122)109-67(32-18-38-102-90(98)99)79(121)114-71(44-54-48-105-62-27-12-8-23-58(54)62)86(128)116-39-19-34-74(116)84(126)112-70(43-53-47-104-61-26-11-7-22-57(53)61)82(124)115-72(45-55-49-106-63-28-13-9-24-59(55)63)87(129)117-40-20-33-73(117)83(125)111-69(42-52-46-103-60-25-10-6-21-56(52)60)81(123)110-66(31-17-37-101-89(96)97)78(120)108-65(30-16-36-100-88(94)95)77(119)107-64(76(93)118)29-14-15-35-91/h6-13,21-28,46-51,64-75,103-106H,5,14-20,29-45,91-92H2,1-4H3,(H2,93,118)(H,107,119)(H,108,120)(H,109,122)(H,110,123)(H,111,125)(H,112,126)(H,113,127)(H,114,121)(H,115,124)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t51-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
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DuplicatesDB06610_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06610_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06610_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06610_p0.sdf