CompChem-Database: details for selected entry

DB12748_p7 (10538)

FormulaC78H112N18O9
MW1445.86
InChIKeyGGAKLYWEFZCVIT-HVXBAODYNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms217
Number_Heavy_Atoms105
Number_Rings8
Number_Bonds224
Rotat_Bonds54
Unbranched_Chain5
Chiral_Centers9
ONatoms27
HB_Donor18
HB_Acceptor9
OpenEye_HB_Donors31
OpenEye_HB_Acceptors9
Lipinski_HB_Donors18
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP4.33
logP2.8532
PSA489.1
MR412.725
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol899.49548
PM7_Total_Energy_ev-17051.85703
PM7_Electronic_Energy_ev-299712.30099
PM7_Dipole_Debye39.299
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-16.411
PM7_LUMO_Energy_ev-9.722
PM7_COSMO_Area_square_ang1275.01
PM7_COSMO_Volue_cubic_ang1902.52
PM7_Electron_Affinity_ev9.722
PM7_Ionization_Energy_ev16.411
PM7_Energy_Gap_ev6.689
PM7_Global_Hardness_ev3.3445
PM7_Global_Softness_ev0.2989983555090447
PM7_Chemical_Potential_ev-13.0665
PM7_Electronigativity_ev13.0665
PM7_Back_Donation_Energy_ev-0.836125
PM7_Electrophilicity_ev25.52450624159067
OPENEYE_Name[(5~{S})-6-amino-5-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-6-oxo-hexyl]ammonium
SMILESc1ccc(cc1)C(c2ccccc2)C(C(=O)NC(C(=O)N)CCCC[NH3+])NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(Cc7c[nH]c8c7cccc8)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N)CCCC[NH3+])Cc1c[nH]c2c1cccc2)CCCC[NH3+])NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CCCC[NH3+]
InChI1/C78H106N18O9/c79-38-18-13-30-57(84)71(98)90-62(35-15-20-40-81)73(100)93-66(44-52-47-87-59-32-11-8-28-55(52)59)76(103)95-65(43-51-46-86-58-31-10-7-27-54(51)58)75(102)92-63(36-16-21-41-82)72(99)91-64(37-17-22-42-83)74(101)94-67(45-53-48-88-60-33-12-9-29-56(53)60)77(104)96-69(78(105)89-61(70(85)97)34-14-19-39-80)68(49-23-3-1-4-24-49)50-25-5-2-6-26-50/h1-12,23-29,31-33,46-48,57,61-69,86-88H,13-22,30,34-45,79-84H2,(H2,85,97)(H,89,105)(H,90,98)(H,91,99)(H,92,102)(H,93,100)(H,94,101)(H,95,103)(H,96,104)/p+6/fC78H112N18O9/h79-84,89-96H,85H2/q+6
InChI_3D1S/C78H106N18O9/c79-38-18-13-30-57(84)71(98)90-62(35-15-20-40-81)73(100)93-66(44-52-47-87-59-32-11-8-28-55(52)59)76(103)95-65(43-51-46-86-58-31-10-7-27-54(51)58)75(102)92-63(36-16-21-41-82)72(99)91-64(37-17-22-42-83)74(101)94-67(45-53-48-88-60-33-12-9-29-56(53)60)77(104)96-69(78(105)89-61(70(85)97)34-14-19-39-80)68(49-23-3-1-4-24-49)50-25-5-2-6-26-50/h1-12,23-29,31-33,46-48,57,61-69,86-88H,13-22,30,34-45,79-84H2,(H2,85,97)(H,89,105)(H,90,98)(H,91,99)(H,92,102)(H,93,100)(H,94,101)(H,95,103)(H,96,104)/p+6/t57-,61-,62-,63-,64-,65-,66-,67-,69-/m0/s1
AuxInfo1/1/N:1,2,6,7,8,9,4,3,5,11,10,12,50,49,51,53,52,55,54,56,58,57,16,17,18,19,14,13,15,60,21,20,22,59,61,63,62,65,64,66,68,67,47,46,48,24,23,25,29,30,32,31,33,27,26,28,74,35,34,36,70,75,77,76,72,71,73,69,78,37,41,44,42,43,39,38,40,45,84,83,85,87,86,88,82,80,79,81,89,94,95,93,91,92,90,96,97,101,104,102,103,99,98,100,105/E:(1,2)(3,4,5,6)(23,24,25,26)(49,50)/F:m/E:m/rA:217cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+N+N+N+N+NNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2;s2;d3;d4;d5;s3;s4;s5;s6;d7;s8;d9;s10;s11;s12;;;;d13;d14;d15;d16s17;d18s19;d23s26;d24s27;d25s28;d20s26;d21s27;d22s28;;;;;;;;;;s31;s32;s33;;;;;;s49;s50;s51;s52;s53;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s29s30;s37s59;s38s46;s39s47;s40s48;s41s60;s42s61;s43s62;s44s63;s45s69;s23s34;s24s35;s25s36;s37;s64;s65;s66;s67;s68;s74;s45s70;s38s72;s42s71;s43s73;s39s77;s41s75;s44s76;s40s78;d37;d38;d39;d40;d41;d42;d43;d44;d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s82;s83;s83;s84;s84;s85;s85;s86;s86;s87;s87;s88;s88;s89;s90;s91;s92;s93;s94;s95;s96;s83;s84;s85;s86;s87;s88;/rC:16.5417,5.5848,0;14.1272,.8465,0;;4.2757,-5.07,0;8.5263,-1.2203,0;16.3366,4.606,0;15.8005,6.2561,0;13.1484,1.0516,0;14.7985,1.5877,0;0,1.0058,0;4.8668,-5.8838,0;9.1174,-2.034,0;.868,-.4978,0;4.6854,-4.1571,0;8.936,-.3074,0;15.3806,4.2954,0;14.8445,5.9455,0;12.8378,2.0076,0;14.4879,2.5437,0;.868,1.5138,0;5.8676,-5.7847,0;10.1182,-1.9349,0;3.2858,.5023,0;7.2293,-3.5453,0;11.4799,.3044,0;1.736,-.0012,0;5.6795,-4.0488,0;9.9301,-.199,0;14.6297,4.9636,0;13.506,2.7585,0;2.6938,-.3125,0;6.2715,-3.234,0;10.5221,.6157,0;1.736,1.0058,0;6.2714,-4.8635,0;10.5219,-1.0138,0;9.4671,5.9151,0;4.2628,-1.9057,0;6.3729,-.3096,0;10.8552,2.8268,0;-.4925,-3.4505,0;1.6176,-1.8544,0;8.7451,1.2308,0;7.8409,.0264,0;11.7053,5.065,0;3.0028,-1.2636,0;5.7308,-1.5696,0;10.2131,1.5668,0;12.3203,6.842,0;-2.0616,-1.8574,0;1.2844,-4.0656,0;10.9744,-.7767,0;6.914,2.8797,0;12.0113,7.7931,0;-2.3705,-.9063,0;1.5934,-5.0166,0;11.7176,-1.4459,0;6.605,3.8307,0;11.3692,6.533,0;-1.7526,-2.8084,0;.9755,-3.1145,0;10.2313,-.1076,0;7.223,1.9286,0;11.7024,8.7441,0;-2.6795,.0448,0;1.9024,-5.9677,0;12.4607,-2.1151,0;6.2961,4.7818,0;12.9653,4.4229,0;10.4182,6.224,0;3.3117,-2.2146,0;5.4218,-.6186,0;9.9041,2.5179,0;-1.4436,-3.7595,0;.6665,-2.1634,0;9.4882,.5616,0;7.5319,.9775,0;12.0142,4.1139,0;2.6938,1.3169,0;7.2291,-4.5523,0;11.4797,-.7026,0;8.724,6.5842,0;11.3934,9.6952,0;-2.9885,.9959,0;2.2113,-6.9188,0;13.2038,-2.7842,0;5.9871,5.7329,0;-1.1346,-4.7106,0;10.7271,5.273,0;4.4708,-.9275,0;2.3607,-2.5236,0;8.9531,2.2089,0;6.5809,.6685,0;-.2846,-2.4724,0;8.8191,-.1815,0;11.0632,3.805,0;9.2591,4.9369,0;5.0059,-2.5748,0;7.116,-.9788,0;11.5983,2.1577,0;.2506,-4.1197,0;1.8255,-.8763,0;7.794,.9218,0;7.1717,-.7167,0;12.3744,5.8081,0;17.0173,5.7393,0;14.2817,.371,0;-.4327,-.2506,0;3.7783,-5.1215,0;8.0289,-1.2718,0;16.7086,4.272,0;15.9052,6.745,0;12.8144,.6796,0;15.2874,1.483,0;-.4337,1.2545,0;4.662,-6.3399,0;8.9126,-2.4902,0;.8677,-.9978,0;4.3913,-3.7527,0;8.6419,.097,0;15.278,3.806,0;14.474,6.2812,0;12.3484,2.1102,0;14.8236,2.9143,0;.868,2.0138,0;6.1615,-6.1892,0;10.4121,-2.3395,0;3.7858,.5023,0;7.6339,-3.2515,0;11.8845,.5982,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.2553,-1.7241,0;6.2063,-1.4152,0;10.6886,1.7213,0;9.7376,1.4123,0;12.4748,6.3665,0;12.7958,6.9965,0;-2.5371,-2.0118,0;-1.586,-1.7029,0;.8089,-4.22,0;1.76,-3.9111,0;11.309,-.4052,0;10.6399,-1.1483,0;7.3895,3.0341,0;6.4385,2.7252,0;12.4869,7.9475,0;11.5358,7.6386,0;-1.895,-.7518,0;-2.8461,-1.0608,0;2.0689,-4.8621,0;1.1179,-5.1711,0;11.383,-1.8175,0;12.0521,-1.0744,0;6.1295,3.6762,0;7.0806,3.9852,0;11.2148,7.0086,0;11.5237,6.0575,0;-2.2281,-2.9629,0;-1.2771,-2.6539,0;.4999,-3.269,0;1.451,-2.96,0;10.5659,.264,0;9.8967,-.4791,0;7.6985,2.0831,0;6.7474,1.7741,0;12.1779,8.8986,0;11.2268,8.5896,0;-2.204,.1993,0;-3.155,-.1097,0;2.3779,-5.8132,0;1.4268,-6.1222,0;12.1261,-2.4866,0;12.7953,-1.7435,0;5.8205,4.6273,0;6.7716,4.9363,0;12.8108,4.8984,0;10.2637,6.6996,0;3.4662,-2.6902,0;5.2674,-.143,0;9.7497,2.9934,0;-1.9192,-3.914,0;.512,-1.6879,0;9.8228,.9331,0;8.0075,1.132,0;12.1687,3.6384,0;2.8483,1.7924,0;7.6336,-4.8463,0;11.8842,-.9965,0;8.2484,6.4298,0;8.828,7.0733,0;11.8689,9.8497,0;10.9179,9.5407,0;-2.5129,1.1503,0;-3.143,1.4714,0;1.7358,-7.0733,0;2.3658,-7.3943,0;12.8692,-3.1558,0;13.5384,-2.4127,0;5.5116,5.5784,0;5.8326,6.2084,0;-1.6102,-4.8651,0;-.6591,-4.5561,0;10.3926,4.9014,0;4.0992,-.593,0;2.2567,-3.0127,0;8.5815,2.5435,0;6.2093,1.0031,0;-.6561,-2.1378,0;8.9735,-.6571,0;10.6916,4.1396,0;11.2389,10.1707,0;-3.464,.8414,0;2.6869,-6.7643,0;13.5753,-3.1188,0;6.4626,5.8874,0;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DuplicatesDB12748_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12748_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12748_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12748_p7.sdf