CompChem-Database: details for selected entry

DB12992_p0 (10757)

FormulaC60H96N20O21S2
MW1497.66
InChIKeyFOUFFVYWFNBHHH-DFBWLITFNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms199
Number_Heavy_Atoms103
Number_Rings6
Number_Bonds204
Rotat_Bonds57
Unbranched_Chain14
Chiral_Centers19
ONatoms41
HB_Donor23
HB_Acceptor21
OpenEye_HB_Donors29
OpenEye_HB_Acceptors30
Lipinski_HB_Donors23
Lipinski_HB_Acceptors41
Lipinski_Violations3
XLogP30
XLogP-8.21
logP-1.0634
PSA733.63
MR359.775
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-824.89805
PM7_Total_Energy_ev-18945.72249
PM7_Electronic_Energy_ev-357300.84044
PM7_Dipole_Debye1.96289
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.046
PM7_LUMO_Energy_ev-1.125
PM7_COSMO_Area_square_ang1103.17
PM7_COSMO_Volue_cubic_ang1772
PM7_Electron_Affinity_ev1.125
PM7_Ionization_Energy_ev9.046
PM7_Energy_Gap_ev7.921
PM7_Global_Hardness_ev3.9605
PM7_Global_Softness_ev0.2524933720489837
PM7_Chemical_Potential_ev-5.0855
PM7_Electronigativity_ev5.0855
PM7_Back_Donation_Energy_ev-0.990125
PM7_Electrophilicity_ev3.2650309619997473
OPENEYE_Name[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[(1~{R},2~{S})-2-[[6-amino-2-[(1~{S})-3-amino-1-[[(2~{S})-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[[(1~{R},2~{S},3~{S})-4-[[(1~{S},2~{R})-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]thiazol-2-yl]thiazol-2-yl]ethylcarbamoyl]-2-hydroxy-propyl]amino]-2-hydroxy-1,3-dimethyl-4-oxo-butyl]amino]-1-(1~{H}-imidazol-5-yl)-3-oxo-propoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] carbamate
SMILESc1c([nH]cn1)C(C(C(=O)NC(C)C(C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(cs3)C(=O)NCCCNCCCCNCCCN)C(C)O)C)O)NC(=O)c4c(c(nc(n4)C(CC(=O)N)NCC(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_SMILESNCCCNCCCCNCCCNC(=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)NC[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)/f/h70-71,73-74,78-79H,63-66H2
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)/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_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12992_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12992_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12992_p0.sdf