CompChem-Database: details for selected entry

DB12955_p7 (10720)

FormulaC56H84N13O12
MW1131.36
InChIKeyPWFIFNGOPQUNIT-KEJQLEBRNA-S
Entry_Date2023-09-01
Net_Charge5
Number_Atoms165
Number_Heavy_Atoms81
Number_Rings4
Number_Bonds168
Rotat_Bonds42
Unbranched_Chain5
Chiral_Centers4
ONatoms25
HB_Donor13
HB_Acceptor8
OpenEye_HB_Donors24
OpenEye_HB_Acceptors8
Lipinski_HB_Donors13
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP1.54
logP1.394
PSA421.91
MR312.045
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol519.12058
PM7_Total_Energy_ev-13935.79229
PM7_Electronic_Energy_ev-208130.40724
PM7_Dipole_Debye19.42634
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-15.548
PM7_LUMO_Energy_ev-8.764
PM7_COSMO_Area_square_ang1096.77
PM7_COSMO_Volue_cubic_ang1420.13
PM7_Electron_Affinity_ev8.764
PM7_Ionization_Energy_ev15.548
PM7_Energy_Gap_ev6.784
PM7_Global_Hardness_ev3.392
PM7_Global_Softness_ev0.294811320754717
PM7_Chemical_Potential_ev-12.156
PM7_Electronigativity_ev12.156
PM7_Back_Donation_Energy_ev-0.848
PM7_Electrophilicity_ev21.781889150943396
OPENEYE_Name[(5~{S})-5-azaniumyl-6-[3-[[(1~{S})-5-azaniumyl-1-[[3-[[(1~{S})-5-azaniumyl-1-[[3-[[(1~{S})-5-azaniumyl-1-[(3-carbamoyl-4-methoxy-phenyl)carbamoyl]pentyl]carbamoyl]-4-methoxy-phenyl]carbamoyl]pentyl]carbamoyl]-4-methoxy-phenyl]carbamoyl]pentyl]carbamoyl]-4-methoxy-anilino]-6-oxo-hexyl]ammonium
SMILESc1cc(c(cc1NC(=O)C(CCCC[NH3+])NC(=O)c2cc(ccc2OC)NC(=O)C(CCCC[NH3+])NC(=O)c3cc(ccc3OC)NC(=O)C(CCCC[NH3+])NC(=O)c4cc(ccc4OC)NC(=O)C(CCCC[NH3+])[NH3+])C(=O)N)OC
Canonical_SMILESCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(c(c1)C(=O)N[C@H](C(=O)Nc1ccc(c(c1)C(=O)N)OC)CCCC[NH3+])OC)CCCC[NH3+])NC(=O)[C@@H](NC(=O)c1cc(ccc1OC)NC(=O)[C@H](CCCC[NH3+])[NH3+])CCCC[NH3+]
InChI1/C56H79N13O12/c1-78-45-21-17-33(29-37(45)49(62)70)64-54(75)42(14-6-10-26-58)67-51(72)39-31-35(19-23-47(39)80-3)66-56(77)44(16-8-12-28-60)69-52(73)40-32-36(20-24-48(40)81-4)65-55(76)43(15-7-11-27-59)68-50(71)38-30-34(18-22-46(38)79-2)63-53(74)41(61)13-5-9-25-57/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,71)(H,69,73)/p+5/fC56H84N13O12/h57-61,63-69H,62H2/q+5
InChI_3D1S/C56H79N13O12/c1-78-45-21-17-33(29-37(45)49(62)70)64-54(75)42(14-6-10-26-58)67-51(72)39-31-35(19-23-47(39)80-3)66-56(77)44(16-8-12-28-60)69-52(73)40-32-36(20-24-48(40)81-4)65-55(76)43(15-7-11-27-59)68-50(71)38-30-34(18-22-46(38)79-2)63-53(74)41(61)13-5-9-25-57/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,71)(H,69,73)/p+5/t41-,42-,43-,44-/m0/s1
AuxInfo1/1/N:33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,1,2,3,4,5,6,7,8,49,50,51,52,9,10,11,12,17,18,19,20,13,14,15,16,53,54,55,56,21,22,23,24,25,26,27,28,29,30,31,32,58,59,60,61,62,57,63,64,65,66,68,67,69,70,71,72,73,74,75,76,77,78,79,80,81/F:m/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+N+N+N+NNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;;;s9;s10;s11;s12;s1d9;s2d10;s3d11;s4d12;s5d13;s6d14;s7d15;s8d16;s13;s14;s15;s16;;;;;;;;;;;;;s37;s38;s39;s40;s37;s38;s39;s40;s41;s42;s43;s44;s29s45;s30s46;s31s47;s32s48;s25;s49;s50;s51;s52;s53;s18s29;s17s30;s20s31;s19s32;s26s55;s27s54;s28s56;d25;d26;d27;d28;d29;d30;d31;d32;s21s33;s22s34;s23s35;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s55;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s64;s65;s66;s67;s68;s69;s58;s59;s60;s61;s62;/rC:-.8675,.4975,0;15.3819,-8.8014,0;1.741,-7.0051,0;8.4745,-11.8526,0;-.8675,1.5027,0;15.3908,-9.8066,0;.869,-6.5051,0;7.607,-12.3603,0;.8675,.4975,0;13.647,-8.8168,0;2.6041,-5.5,0;7.5982,-10.3552,0;.8675,1.5027,0;13.6559,-9.8219,0;1.7321,-5,0;6.7306,-10.8629,0;;14.51,-8.3116,0;2.6041,-6.5001,0;8.4657,-10.8526,0;0,2.0104,0;14.5278,-10.3219,0;.8601,-5.5,0;6.7306,-11.868,0;1.735,2.0001,0;12.7928,-10.327,0;1.7321,-4,0;5.2125,-9.9924,0;15.3628,-6.804,0;.866,-1.5,0;10.1977,-10.8424,0;3.4746,-7.9975,0;-.866,3.5104,0;15.4071,-11.8142,0;-.872,-5.5051,0;5.8735,-13.3731,0;17.3538,-5.7863,0;2.866,-2.5,0;10.0506,-8.6111,0;5.3369,-6.7599,0;18.3538,-5.7775,0;3.866,-2.5,0;9.5455,-7.7481,0;5.8344,-5.8924,0;16.3539,-5.7952,0;1.866,-2.5,0;10.5557,-9.4742,0;4.8395,-7.6274,0;19.3537,-5.7686,0;4.866,-2.5,0;9.0404,-6.885,0;6.3318,-5.025,0;15.3539,-5.804,0;.866,-2.5,0;11.0608,-10.3373,0;4.3421,-8.4949,0;2.5995,1.4976,0;20.3537,-5.7598,0;5.866,-2.5,0;8.5353,-6.022,0;6.8293,-4.1575,0;14.3539,-5.8129,0;14.5012,-7.3117,0;0,-1,0;9.3288,-10.3475,0;3.4716,-6.9975,0;11.9239,-9.8322,0;.866,-3.5,0;5.2096,-8.9924,0;1.7379,3.0001,0;12.7987,-11.327,0;2.5981,-3.5,0;4.348,-10.4949,0;16.2332,-7.2963,0;1.7321,-1,0;10.2036,-11.8423,0;2.61,-8.5001,0;0,3.0104,0;14.5367,-11.3219,0;-.0074,-5.0026,0;5.8676,-12.3731,0;-1.3001,.2469,0;15.8123,-8.547,0;1.7432,-7.5051,0;8.9094,-12.0994,0;-1.3012,1.7514,0;15.8267,-10.0514,0;.4375,-6.7577,0;7.6114,-12.8603,0;1.3001,.2469,0;13.2121,-8.57,0;3.0367,-5.2494,0;7.5959,-9.8552,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;15.6533,-11.379,0;15.161,-12.2494,0;15.8423,-12.0604,0;-1.1232,-5.0728,0;-1.3042,-5.7564,0;-.6207,-5.9374,0;6.3735,-13.3702,0;5.3735,-13.3761,0;5.8764,-13.8731,0;17.3582,-6.2863,0;17.3494,-5.2864,0;2.866,-3,0;2.866,-2,0;9.6191,-8.8637,0;10.4821,-8.3586,0;4.9032,-6.5112,0;5.7707,-7.0087,0;18.3582,-6.2775,0;18.3494,-5.2775,0;3.866,-2,0;3.866,-3,0;9.977,-7.4955,0;9.114,-8.0006,0;6.2681,-6.1412,0;5.4006,-5.6437,0;16.3494,-5.2952,0;16.3583,-6.2952,0;1.866,-3,0;1.866,-2,0;10.9872,-9.2217,0;10.1242,-9.7268,0;4.4057,-7.3787,0;5.2732,-7.8762,0;19.3582,-6.2686,0;19.3493,-5.2687,0;4.866,-2,0;4.866,-3,0;9.4719,-6.6325,0;8.6089,-7.1376,0;6.7656,-5.2737,0;5.8981,-4.7762,0;15.3495,-5.3041,0;.366,-2.5,0;11.3133,-10.7688,0;4.0933,-8.9287,0;3.0333,1.7463,0;2.5981,.9976,0;20.3581,-6.2598,0;20.3493,-5.2598,0;5.866,-2,0;5.866,-3,0;8.9668,-5.7694,0;8.2827,-5.5904,0;7.263,-4.4062,0;6.3955,-3.9087,0;14.3495,-5.3129,0;14.3584,-6.3129,0;14.066,-7.0655,0;-.433,-1.25,0;9.3258,-9.8475,0;3.9039,-6.7462,0;11.9209,-9.3322,0;.433,-3.75,0;5.6418,-8.7411,0;20.8537,-5.7554,0;6.366,-2.5,0;8.1038,-6.2745,0;7.078,-3.7237,0;13.854,-5.8173,0;
DuplicatesDB12955_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12955_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12955_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12955_p7.sdf