CompChem-Database: details for selected entry

ChEBI177637_p7 (93902)

FormulaC47H77N16O13
MW1074.23
InChIKeyZAJHBCDPAUKEPU-REAPFSAANA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms155
Number_Heavy_Atoms76
Number_Rings2
Number_Bonds156
Rotat_Bonds43
Unbranched_Chain4
Chiral_Centers9
ONatoms29
HB_Donor15
HB_Acceptor13
OpenEye_HB_Donors22
OpenEye_HB_Acceptors13
Lipinski_HB_Donors15
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-6.04
logP0.7037
PSA521.12
MR280.138
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-451.59229
PM7_Total_Energy_ev-13628.51031
PM7_Electronic_Energy_ev-225769.60986
PM7_Dipole_Debye37.81375
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.572
PM7_LUMO_Energy_ev-3.044
PM7_COSMO_Area_square_ang785.6
PM7_COSMO_Volue_cubic_ang1288.95
PM7_Electron_Affinity_ev3.044
PM7_Ionization_Energy_ev9.572
PM7_Energy_Gap_ev6.528
PM7_Global_Hardness_ev3.264
PM7_Global_Softness_ev0.30637254901960786
PM7_Chemical_Potential_ev-6.308
PM7_Electronigativity_ev6.308
PM7_Back_Donation_Energy_ev-0.816
PM7_Electrophilicity_ev6.095414215686275
OPENEYE_Name(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxylato-propanoyl]amino]acetyl]amino]-4-oxo-butanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]amino]-3-methyl-pentanoate
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])C(C)CC)CCC[NH+]=C(N)N)CC(=O)N)CC(=O)[O-])C(C)C)NC(=O)C(CCC[NH+]=C(N)N)[NH3+]
Canonical_SMILESCC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC[NH]=C(N)N)[NH3+])Cc1ccccc1)CC(=O)O)CCC[NH]=C(N)N)C
InChI1/C47H76N16O13/c1-5-25(4)37(45(75)76)62-40(70)28(15-10-18-55-47(52)53)58-41(71)30(21-33(49)64)57-34(65)23-56-39(69)31(22-35(66)67)60-43(73)32-16-11-19-63(32)44(74)36(24(2)3)61-42(72)29(20-26-12-7-6-8-13-26)59-38(68)27(48)14-9-17-54-46(50)51/h6-8,12-13,24-25,27-32,36-37H,5,9-11,14-23,48H2,1-4H3,(H2,49,64)(H,56,69)(H,57,65)(H,58,71)(H,59,68)(H,60,73)(H,61,72)(H,62,70)(H,66,67)(H,75,76)(H4,50,51,54)(H4,52,53,55)/p+1/fC47H77N16O13/h48,54-62H,49-53H2/q+1
InChI_3D1S/C47H78N16O13/c1-5-25(4)37(45(75)76)62-40(70)28(15-10-18-55-47(52)53)58-41(71)30(21-33(49)64)57-34(65)23-56-39(69)31(22-35(66)67)60-43(73)32-16-11-19-63(32)44(74)36(24(2)3)61-42(72)29(20-26-12-7-6-8-13-26)59-38(68)27(48)14-9-17-54-46(50)51/h6-8,12-13,24-25,27-32,36-37,54-55H,5,9-11,14-23,48,50-53H2,1-4H3,(H2,49,64)(H,56,69)(H,57,65)(H,58,71)(H,59,68)(H,60,73)(H,61,72)(H,62,70)(H,66,67)(H,75,76)/p+1/t25-,27-,28-,29-,30-,31-,32-,36-,37-/m0/s1
AuxInfo1/1/N:24,25,26,27,32,1,2,3,33,34,20,4,5,35,36,21,37,38,22,28,29,31,30,46,47,6,43,44,41,42,40,23,9,10,16,39,45,14,11,15,13,12,7,8,17,18,19,56,51,52,53,54,55,48,49,58,60,62,61,57,59,63,50,66,67,73,75,71,68,72,70,69,64,65,74,76/E:(2,3)(7,8)(12,13)(50,51)(52,53)(66,67)(75,76)/F:m/E:m/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNN+NNNNNNNOOOOOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;s20;s20;s7s21;;;;;s6;s9;s10;s16;s24;;;s33;s34;s33;s34;s8;s11s31;s12s28;s13s29;s14s35;s15s36;s17;s25s26s39;s27s32s45;d18s37;d19s38;s8s22s23;s9;s18;s18;s19;s19;s43;s7s40;s11s30;s12s39;s10s42;s14s41;s13s44;s15s45;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s16;s17;s1;s2;s3;s4;s5;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s59;s60;s61;s62;s63;s48;s49;s56;/rC:4.3306,7.6517,0;3.4652,8.1529,0;4.335,6.6517,0;2.5955,7.649,0;3.4653,6.1478,0;2.5911,6.6439,0;2.9108,.2372,0;.4993,2.5426,0;2.1294,-5.8394,0;1.7067,-4.0071,0;3.5181,-2.0786,0;1.3619,4.776,0;-.6091,-4.6144,0;-.6408,6.505,0;-2.7403,-5.7053,0;5.7521,-1.9824,0;-3.2305,-7.1293,0;-5.4699,5.8636,0;-4.765,-1.66,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.8819,-5.496,0;2.7311,2.68,0;3.0951,4.0466,0;-5.4645,-7.2255,0;1.7258,6.1426,0;1.2165,-5.4311,0;2.115,-3.0943,0;4.8392,-1.5741,0;-5.969,-5.9043,0;-2.8726,6.3676,0;-2.8365,-3.4713,0;-2.0073,6.8689,0;-1.9237,-3.8796,0;-3.7379,5.8663,0;-3.7494,-3.063,0;1.3645,3.0439,0;3.9264,-1.1658,0;.8606,5.6412,0;.3037,-5.0227,0;-1.1421,7.3702,0;-2.332,-4.7925,0;-4.1434,-6.7209,0;2.2298,3.5452,0;-5.0562,-6.3126,0;-4.6031,5.3649,0;-4.6622,-2.6547,0;.5008,1.5426,0;2.2322,-6.8341,0;-5.4714,6.8636,0;-6.3352,5.3623,0;-5.6778,-1.2516,0;-3.955,-1.0736,0;-1.6434,8.2355,0;3.0136,-.7575,0;2.5234,-2.1814,0;.8632,3.9092,0;.712,-4.1099,0;.3592,6.5065,0;-1.4192,-5.2008,0;-3.735,-5.8081,0;3.7208,.8236,0;-.3675,3.0413,0;2.9394,-5.253,0;2.2931,-4.8171,0;4.1045,-2.8887,0;2.3619,4.7775,0;-.7119,-3.6197,0;-1.1394,5.6382,0;-2.154,-6.5153,0;6.5621,-1.3961,0;-2.4205,-6.5429,0;5.8549,-2.9771,0;-3.1277,-8.124,0;4.7632,7.9024,0;3.4652,8.6529,0;4.7688,6.403,0;2.1628,7.8996,0;3.4675,5.6478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-6.6777,-5.0396,0;-7.3383,-5.2918,0;-7.086,-5.9524,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;-5.0081,-7.4296,0;-5.6687,-7.6819,0;-5.9209,-7.0213,0;1.4752,6.5752,0;1.9765,5.7099,0;1.0124,-5.8875,0;1.4207,-4.9746,0;2.5715,-3.2984,0;1.6586,-2.8901,0;5.0434,-1.1177,0;4.6351,-2.0305,0;-5.7649,-5.4479,0;-6.1732,-6.3607,0;-3.1233,6.8002,0;-2.6219,5.9349,0;-3.0407,-3.9277,0;-2.6324,-3.0149,0;-2.258,7.3015,0;-1.7567,6.4363,0;-1.4673,-4.0838,0;-1.7195,-3.4232,0;-3.4872,5.4336,0;-3.9885,6.2989,0;-3.5452,-2.6066,0;-3.9535,-3.5194,0;1.6152,2.6113,0;4.1306,-.7094,0;.4279,5.3906,0;.0995,-5.4792,0;-.7095,7.6209,0;-2.7884,-4.5883,0;-4.3475,-7.1774,0;1.9791,3.9779,0;-4.852,-5.8562,0;2.6886,-7.0383,0;1.8272,-7.1273,0;-5.0388,7.1143,0;-5.9048,7.1129,0;-6.7686,5.6116,0;-6.3344,4.8623,0;-6.0829,-1.5448,0;-5.7292,-.7543,0;-4.0064,-.5762,0;-3.4985,-1.2777,0;-2.076,7.9848,0;-1.2108,8.4861,0;2.6085,-1.0507,0;2.2302,-1.7764,0;.3632,3.9084,0;.4188,-3.7049,0;.6086,6.9399,0;-1.3678,-5.6981,0;-4.0282,-5.4031,0;-4.6024,4.8649,0;-5.0672,-2.9478,0;-1.8941,8.6681,0;
DuplicatesChEBI177637_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177637_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177637_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177637_p7.sdf