CompChem-Database: details for selected entry

ChEBI190704 (104619)

FormulaC66H100N19O18
MW1447.63
InChIKeyCUQGKXAMPVUPEU-BHKKGRMLNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms205
Number_Heavy_Atoms103
Number_Rings5
Number_Bonds209
Rotat_Bonds58
Unbranched_Chain5
Chiral_Centers11
ONatoms37
HB_Donor19
HB_Acceptor18
OpenEye_HB_Donors26
OpenEye_HB_Acceptors16
Lipinski_HB_Donors19
Lipinski_HB_Acceptors37
Lipinski_Violations3
XLogP30
XLogP-5.77
logP1.674
PSA616.45
MR383.863
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-651.62514
PM7_Total_Energy_ev-18308.90795
PM7_Electronic_Energy_ev-339483.35183
PM7_Dipole_Debye55.66535
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.034
PM7_LUMO_Energy_ev-3.807
PM7_COSMO_Area_square_ang1086.63
PM7_COSMO_Volue_cubic_ang1747.86
PM7_Electron_Affinity_ev3.807
PM7_Ionization_Energy_ev9.034
PM7_Energy_Gap_ev5.227
PM7_Global_Hardness_ev2.6135
PM7_Global_Softness_ev0.3826286588865506
PM7_Chemical_Potential_ev-6.4205
PM7_Electronigativity_ev6.4205
PM7_Back_Donation_Energy_ev-0.653375
PM7_Electrophilicity_ev7.88651621388942
OPENEYE_Name(4~{S})-5-[[(1~{S})-3-amino-1-[[(1~{S})-1-[(2~{S})-2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[(2~{S})-2-[[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]butyl]carbamoyl]butyl]carbamoyl]pyrrolidine-1-carbonyl]-5-azaniumyl-pentyl]carbamoyl]-3-oxo-propyl]amino]-4-[[(2~{S})-3-(4-hydroxyphenyl)-2-[[(2~{S})-4-methyl-2-[[(2~{S})-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxo-pentanoate
SMILESc1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)[O-])Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCC[NH3+])CC(=O)N)CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5)O
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=[NH2])N)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)CC(=O)N
InChI1/C66H99N19O18/c1-35(2)31-45(80-55(93)41-22-24-52(89)75-41)57(95)81-46(32-36-14-18-38(86)19-15-36)58(96)76-42(23-25-53(90)91)56(94)82-47(34-51(68)88)59(97)79-43(9-3-4-26-67)62(100)84-29-7-12-49(84)60(98)77-40(10-5-27-73-65(69)70)54(92)78-44(11-6-28-74-66(71)72)63(101)85-30-8-13-50(85)61(99)83-48(64(102)103)33-37-16-20-39(87)21-17-37/h14-21,35,40-50,86-87H,3-13,22-34,67H2,1-2H3,(H2,68,88)(H,75,89)(H,76,96)(H,77,98)(H,78,92)(H,79,97)(H,80,93)(H,81,95)(H,82,94)(H,83,99)(H,90,91)(H,102,103)(H4,69,70,73)(H4,71,72,74)/p+1/fC66H100N19O18/h67,73-83H,68-72H2/q+1
InChI_3D1S/C66H101N19O18/c1-35(2)31-45(80-55(93)41-22-24-52(89)75-41)57(95)81-46(32-36-14-18-38(86)19-15-36)58(96)76-42(23-25-53(90)91)56(94)82-47(34-51(68)88)59(97)79-43(9-3-4-26-67)62(100)84-29-7-12-49(84)60(98)77-40(10-5-27-73-65(69)70)54(92)78-44(11-6-28-74-66(71)72)63(101)85-30-8-13-50(85)61(99)83-48(64(102)103)33-37-16-20-39(87)21-17-37/h14-21,35,40-50,73-74,86-87H,3-13,22-34,67,69-72H2,1-2H3,(H2,68,88)(H,75,89)(H,76,96)(H,77,98)(H,78,92)(H,79,97)(H,80,93)(H,81,95)(H,82,94)(H,83,99)(H,90,91)(H,102,103)/p+1/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
AuxInfo1/1/N:40,41,47,50,49,48,31,32,51,53,52,33,34,1,2,3,4,5,6,7,8,30,46,29,45,57,56,55,35,36,54,42,43,44,66,9,10,11,12,61,37,63,58,59,64,62,60,65,38,39,19,13,25,21,14,23,24,22,20,15,16,17,18,26,28,27,85,70,72,84,71,83,82,81,67,80,73,77,76,74,79,78,75,68,69,102,103,94,88,86,100,96,89,98,99,97,95,90,91,92,93,87,101/E:(1,2)(14,15)(16,17)(18,19)(20,21)(69,70)(71,72)(90,91)(102,103)/F:m/E:m/rA:203cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNN+N+N+O-O-OOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;;;;;;;;;;s13;s29;;;s31;s32;s31;s32;s14s30;s15s33;s16s34;;;s9;s10;s19;s25;s45;;;;s47;s47;s48;s49;;s48;s49;s50;s17s51;s18s52;s20s44;s21s53;s22s42;s23s46;s24s54;s26s43;s40s41s54;s13s37;s17s35s38;s18s36s39;s19;s27;s28;s15s61;s14s64;s16s65;s20s58;s21s59;s23s60;s24s62;s22s63;s27s55;s28s56;d27;d28;s57;s25;s26;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;d25;d26;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s40;s40;s41;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;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s70;s70;s71;s71;s72;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s83;s84;s84;s85;s85;s85;s102;s103;/rC:1.2134,-2.1436,0;2.0793,-3.6471,0;21.0432,-4.557,0;20.1741,-6.0586,0;.3423,-2.6453,0;1.2082,-4.1488,0;21.9132,-5.0605,0;21.0441,-6.5621,0;2.0774,-2.6471,0;20.1781,-5.0586,0;.3353,-3.6504,0;21.9181,-6.0656,0;-.3065,.9518,0;1.8142,1.8173,0;12.1045,-2.7074,0;16.715,-4.0549,0;10.5426,-1.6561,0;14.8376,-3.4353,0;8.0446,.2126,0;9.0424,-1.7885,0;13.6043,-2.5712,0;4.6771,-1.1499,0;6.5415,-2.6518,0;3.8124,.0831,0;5.5383,-5.6508,0;18.948,-3.1912,0;16.8297,1.7639,0;14.4787,-8.0698,0;;1.0015,0,0;13.144,.4228,0;16.0525,-6.5358,0;13.6452,-.4443,0;16.9199,-6.0351,0;12.1666,.2119,0;15.3112,-5.8648,0;1.3133,.9518,0;12.9771,-1.1905,0;16.714,-5.0549,0;5.5455,1.0813,0;5.913,2.4469,0;2.944,-2.148,0;19.3126,-4.5577,0;8.0435,-.7874,0;5.5394,-4.6508,0;5.5405,-3.6508,0;10.5394,-4.6561,0;16.3337,-.8349,0;13.6088,-5.5711,0;10.5383,-5.6561,0;10.5405,-3.6561,0;15.835,-1.7017,0;13.6073,-4.5711,0;4.1799,1.4487,0;16.8323,.0319,0;13.6104,-6.5711,0;10.5373,-6.6561,0;10.5415,-2.6561,0;15.3363,-2.5685,0;8.0424,-1.7874,0;13.6058,-3.5712,0;3.8105,-1.6489,0;5.5415,-2.6508,0;3.3133,.9497,0;18.4471,-4.0567,0;5.0464,1.9478,0;.5008,1.5426,0;12.0591,-.7827,0;15.7149,-4.9495,0;8.9111,.7117,0;17.3284,2.6307,0;14.4802,-9.0698,0;12.6058,-3.5727,0;2.8142,1.8162,0;17.5816,-3.5558,0;9.5415,-2.655,0;14.4695,-2.0698,0;7.0424,-1.7864,0;3.3115,-.7824,0;5.5426,-1.6508,0;17.331,.8986,0;13.6119,-7.5711,0;15.8297,1.7624,0;15.3439,-7.5685,0;10.5362,-7.6561,0;6.4038,-6.1517,0;18.4489,-2.3247,0;-1.2577,1.2604,0;1.3151,2.6838,0;11.1045,-2.7089,0;15.8496,-3.554,0;9.6771,-1.1552,0;13.8376,-3.4368,0;7.1791,.7135,0;9.5434,-.923,0;12.7375,-2.0725,0;4.6782,-.1499,0;7.0406,-3.5184,0;4.8124,.082,0;4.6718,-6.1499,0;19.948,-3.1923,0;-.5313,-4.1495,0;22.7836,-6.5666,0;1.2146,-1.6436,0;2.5124,-3.897,0;21.043,-4.057,0;19.7405,-6.3075,0;-.0897,-2.3936,0;1.2091,-4.6488,0;22.3457,-4.8097,0;21.0421,-7.0621,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;13.6005,.6268,0;12.9885,.898,0;16.3461,-6.9406,0;15.6804,-6.8697,0;13.9805,-.8152,0;14.0493,-.1499,0;17.3956,-5.8813,0;17.1229,-6.492,0;12.1138,.7091,0;11.6666,.2124,0;15.0171,-6.2691,0;14.8778,-5.6154,0;1.7697,.7476,0;13.3823,-1.4835,0;17.2113,-5.0035,0;5.9788,1.3308,0;5.795,.648,0;5.1122,.8317,0;6.1625,2.0136,0;6.3462,2.6964,0;5.6634,2.8802,0;3.1935,-2.5813,0;2.6944,-1.7147,0;19.0621,-4.9904,0;19.5631,-4.1249,0;7.5435,-.7869,0;8.5435,-.7879,0;5.0394,-4.6502,0;6.0394,-4.6513,0;6.0405,-3.6513,0;5.0405,-3.6502,0;11.0394,-4.6566,0;10.0394,-4.6556,0;15.9003,-.5856,0;16.767,-1.0843,0;14.1088,-5.5704,0;13.1088,-5.5719,0;10.0383,-5.6556,0;11.0383,-5.6566,0;11.0405,-3.6566,0;10.0405,-3.6556,0;16.2684,-1.9511,0;15.4016,-1.4524,0;14.1073,-4.5704,0;13.1073,-4.5719,0;3.9303,1.882,0;4.4294,1.0155,0;16.3989,.2812,0;17.2657,-.2175,0;14.1104,-6.5704,0;13.1104,-6.5719,0;10.0373,-6.6556,0;11.0373,-6.6566,0;11.0415,-2.6566,0;15.7697,-2.8178,0;8.0419,-2.2874,0;14.1058,-3.5704,0;4.0601,-2.0822,0;5.0415,-2.6502,0;2.88,.7001,0;18.1966,-4.4895,0;4.7969,2.3811,0;.5,2.0426,0;9.3439,.4612,0;8.9117,1.2117,0;17.0777,3.0633,0;17.8284,2.6315,0;14.9136,-9.3192,0;14.0476,-9.3205,0;12.3564,-4.0061,0;3.0647,2.249,0;17.5821,-3.0558,0;9.2911,-3.0878,0;14.4687,-1.5698,0;6.7929,-1.3531,0;2.8115,-.7818,0;5.9759,-1.4012,0;17.831,.8994,0;13.1793,-7.8218,0;15.5803,1.329,0;15.579,2.195,0;15.3432,-7.0685,0;15.7773,-7.8178,0;10.0362,-7.6556,0;10.5357,-8.1561,0;11.0362,-7.6566,0;-.964,-3.8991,0;23.2168,-6.317,0;
DuplicatesChEBI190704
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190704.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190704.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190704.sdf