CompChem-Database: details for selected entry

DB12992_p7 (10758)

FormulaC60H100N20O21S2
MW1501.69
InChIKeyFOUFFVYWFNBHHH-OFRSVCELNA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms203
Number_Heavy_Atoms103
Number_Rings6
Number_Bonds208
Rotat_Bonds57
Unbranched_Chain14
Chiral_Centers19
ONatoms41
HB_Donor23
HB_Acceptor21
OpenEye_HB_Donors33
OpenEye_HB_Acceptors26
Lipinski_HB_Donors23
Lipinski_HB_Acceptors41
Lipinski_Violations3
XLogP30
XLogP-8.55
logP-6.7318
PSA748.99
MR364.806
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-115.3407
PM7_Total_Energy_ev-18967.74679
PM7_Electronic_Energy_ev-362440.90099
PM7_Dipole_Debye109.35573
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.959
PM7_LUMO_Energy_ev-9.62
PM7_COSMO_Area_square_ang1051.05
PM7_COSMO_Volue_cubic_ang1802.08
PM7_Electron_Affinity_ev9.62
PM7_Ionization_Energy_ev13.959
PM7_Energy_Gap_ev4.339
PM7_Global_Hardness_ev2.1695
PM7_Global_Softness_ev0.46093569946992397
PM7_Chemical_Potential_ev-11.7895
PM7_Electronigativity_ev11.7895
PM7_Back_Donation_Energy_ev-0.542375
PM7_Electrophilicity_ev32.033258873012215
OPENEYE_Name[(1~{S})-3-amino-1-[4-amino-6-[[(1~{S},2~{R})-1-[[(1~{R},2~{S},3~{S})-4-[[(1~{S},2~{R})-1-[2-[4-[4-[3-[4-(3-azaniumylpropylammonio)butylammonio]propylcarbamoyl]thiazol-2-yl]thiazol-2-yl]ethylcarbamoyl]-2-hydroxy-propyl]amino]-2-hydroxy-1,3-dimethyl-4-oxo-butyl]carbamoyl]-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3-[(2~{R},3~{S},4~{S},5~{R},6~{R})-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-(1~{H}-imidazol-5-yl)ethyl]carbamoyl]-5-methyl-pyrimidin-2-yl]-3-oxo-propyl]-[(2~{S})-2,3-diamino-3-oxo-propyl]ammonium
SMILESc1c([nH]cn1)C(C(C(=O)NC(C)C(C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(cs3)C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])C(C)O)C)O)NC(=O)c4c(c(nc(n4)C(CC(=O)N)[NH2+]CC(C(=O)N)N)N)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O)N)O
Canonical_SMILES[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@@H]([C@H](NC(=O)[C@H]([C@H](c1[nH]cnc1)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)[NH2+]C[C@@H](C(=O)N)N)C)O)C
InChI1/C60H96N20O21S2/c1-25-38(77-51(80-49(25)64)30(17-36(63)84)72-18-29(62)50(65)90)55(94)79-40(46(31-19-69-24-73-31)99-59-48(44(88)42(86)34(20-81)98-59)100-58-45(89)47(101-60(66)96)43(87)35(21-82)97-58)56(95)74-27(3)41(85)26(2)52(91)78-39(28(4)83)54(93)71-16-9-37-75-33(23-102-37)57-76-32(22-103-57)53(92)70-15-8-14-68-12-6-5-11-67-13-7-10-61/h19,22-24,26-30,34-35,39-48,58-59,67-68,72,81-83,85-89H,5-18,20-21,61-62H2,1-4H3,(H2,63,84)(H2,65,90)(H2,66,96)(H,69,73)(H,70,92)(H,71,93)(H,74,95)(H,78,91)(H,79,94)(H2,64,77,80)/p+4/fC60H100N20O21S2/h61,67-68,70-74,78-79H,63-66H2/q+4
InChI_3D1S/C60H96N20O21S2/c1-25-38(77-51(80-49(25)64)30(17-36(63)84)72-18-29(62)50(65)90)55(94)79-40(46(31-19-69-24-73-31)99-59-48(44(88)42(86)34(20-81)98-59)100-58-45(89)47(101-60(66)96)43(87)35(21-82)97-58)56(95)74-27(3)41(85)26(2)52(91)78-39(28(4)83)54(93)71-16-9-37-75-33(23-102-37)57-76-32(22-103-57)53(92)70-15-8-14-68-12-6-5-11-67-13-7-10-61/h19,22-24,26-30,34-35,39-48,58-59,67-68,72,81-83,85-89H,5-18,20-21,61-62H2,1-4H3,(H2,63,84)(H2,65,90)(H2,66,96)(H,69,73)(H,70,92)(H,71,93)(H,74,95)(H,78,91)(H,79,94)(H2,64,77,80)/p+4/t26-,27+,28+,29-,30-,34-,35+,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,58+,59-/m0/s1
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DuplicatesDB12992_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12992_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12992_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12992_p7.sdf