CompChem-Database: details for selected entry

CHEMBL5189352_p7 (2531417)

FormulaC52H85N11O12
MW1056.31
InChIKeyQHFQUGVPBGMKFV-WHGAOJJYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms162
Number_Heavy_Atoms75
Number_Rings2
Number_Bonds163
Rotat_Bonds44
Unbranched_Chain5
Chiral_Centers8
ONatoms23
HB_Donor13
HB_Acceptor12
OpenEye_HB_Donors15
OpenEye_HB_Acceptors12
Lipinski_HB_Donors11
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP2.93
logP2.7698
PSA378.47
MR285.453
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-548.4255
PM7_Total_Energy_ev-13129.71334
PM7_Electronic_Energy_ev-198865.25784
PM7_Dipole_Debye27.49035
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.517
PM7_LUMO_Energy_ev-1.343
PM7_COSMO_Area_square_ang928.23
PM7_COSMO_Volue_cubic_ang1356.64
PM7_Electron_Affinity_ev1.343
PM7_Ionization_Energy_ev7.517
PM7_Energy_Gap_ev6.174
PM7_Global_Hardness_ev3.087
PM7_Global_Softness_ev0.32393909944930355
PM7_Chemical_Potential_ev-4.43
PM7_Electronigativity_ev4.43
PM7_Back_Donation_Energy_ev-0.77175
PM7_Electrophilicity_ev3.178636216391318
OPENEYE_Name(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-carboxylato-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methyl-pentanoate
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)[O-])CC(C)C)CCCC[NH3+])CC(C)C)C(C)C)C(C)C)CC(C)C)CCC(=O)[O-])[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+])CCC(=O)O)CC(C)C)CC(C)C
InChI1/C52H85N11O12/c1-27(2)21-38(46(68)56-26-41(64)57-36(17-13-14-20-53)47(69)61-40(52(74)75)23-29(5)6)60-50(72)43(30(7)8)63-51(73)44(31(9)10)62-49(71)39(22-28(3)4)59-48(70)37(18-19-42(65)66)58-45(67)34(54)24-32-25-55-35-16-12-11-15-33(32)35/h11-12,15-16,25,27-31,34,36-40,43-44,55H,13-14,17-24,26,53-54H2,1-10H3,(H,56,68)(H,57,64)(H,58,67)(H,59,70)(H,60,72)(H,61,69)(H,62,71)(H,63,73)(H,65,66)(H,74,75)/f/h53-54,56-63H
InChI_3D1S/C52H85N11O12/c1-27(2)21-38(46(68)56-26-41(64)57-36(17-13-14-20-53)47(69)61-40(52(74)75)23-29(5)6)60-50(72)43(30(7)8)63-51(73)44(31(9)10)62-49(71)39(22-28(3)4)59-48(70)37(18-19-42(65)66)58-45(67)34(54)24-32-25-55-35-16-12-11-15-33(32)35/h11-12,15-16,25,27-31,34,36-40,43-44,55H,13-14,17-24,26,53-54H2,1-10H3,(H,56,68)(H,57,64)(H,58,67)(H,59,70)(H,60,72)(H,61,69)(H,62,71)(H,63,73)(H,65,66)(H,74,75)/p+2/t34-,36-,37-,38-,39-,40-,43-,44-/m0/s1
AuxInfo1/1/N:19,20,21,22,23,24,25,26,27,28,1,2,33,34,3,4,35,32,31,39,36,37,38,29,5,30,48,49,50,51,52,7,6,41,8,46,42,40,43,47,9,17,44,45,11,10,16,12,13,14,15,18,54,55,53,56,57,59,60,58,63,61,62,64,72,74,66,65,71,67,68,69,70,73,75/E:(1,2)(3,4)(5,6)(7,8)(9,10)(65,66)(74,75)/F:m/E:m/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNNNNNOOOOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;;;;;;;;;;;;;s7;s9;s17;s31;;s33;s33;;;;s34;s10s36;s11s29;s12s32;s13s37;s14;s15;s16s35;s18s38;s19s20s36;s21s22s37;s23s24s38;s25s26s44;s27s28s45;s5s8;s39;s41;s10s30;s9s46;s14s40;s11s42;s12s43;s13s45;s15s44;s16s47;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;s17;s18;s1;s2;s3;s4;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s54;s55;s55;s56;s57;s58;s59;s60;s61;s62;s63;s54;s55;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;13.3403,-8.9266,0;11.7442,-6.8165,0;4.4945,-2.619,0;6.4977,-3.9302,0;8.7359,-4.7803,0;10.5399,-5.9123,0;10.2039,-4.4443,0;13.2891,-11.5718,0;6.5219,-.7681,0;15.6056,-10.2936,0;8.9936,-8.3766,0;9.0676,-9.7889,0;6.1916,-6.6583,0;4.9316,-6.0162,0;15.7534,-13.1181,0;17.1657,-13.0442,0;12.1331,-4.3433,0;13.3931,-4.9854,0;10.537,-2.2332,0;9.277,-1.5911,0;3.2345,-1.9769,0;13.0313,-7.9755,0;5.5708,-1.077,0;5.8798,-2.0281,0;11.078,-11.2387,0;10.1269,-11.5477,0;12.029,-10.9297,0;10.4059,-8.3027,0;6.8337,-5.3982,0;15.6795,-11.7058,0;9.1758,-11.8566,0;11.0751,-7.5596,0;3.5435,-2.9279,0;6.1887,-2.9792,0;7.7848,-5.0893,0;11.491,-5.6033,0;9.8949,-3.4932,0;12.9801,-10.6208,0;14.9364,-11.0367,0;9.7367,-9.0458,0;5.8827,-5.7072,0;16.4226,-12.375,0;12.4421,-5.2943,0;9.5859,-2.5421,0;2.6938,1.3169,0;8.2248,-12.1656,0;3.8524,-3.879,0;12.7224,-7.0244,0;12.6711,-9.6697,0;10.332,-6.8904,0;5.2377,-3.2881,0;7.4758,-4.1382,0;8.9438,-3.8022,0;11.182,-4.6522,0;14.2672,-11.7798,0;14.3184,-9.1345,0;11.4353,-5.8654,0;4.7025,-1.6408,0;5.8285,-4.6734,0;9.479,-5.4495,0;9.7968,-5.2431,0;9.5347,-5.1874,0;12.6199,-12.3149,0;7.265,-1.4372,0;15.2966,-9.3425,0;6.7298,.2101,0;16.5837,-10.5015,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.3282,-8.0051,0;8.659,-8.7482,0;8.6221,-8.042,0;8.696,-9.4543,0;9.4391,-10.1235,0;8.733,-10.1605,0;6.6672,-6.5038,0;5.7161,-6.8128,0;6.3461,-7.1338,0;5.0861,-6.4917,0;4.7771,-5.5407,0;4.4561,-6.1707,0;15.3819,-12.7835,0;16.125,-13.4527,0;15.4189,-13.4897,0;16.8311,-13.4157,0;17.5003,-12.6726,0;17.5373,-13.3788,0;11.6575,-4.4977,0;12.6086,-4.1888,0;11.9786,-3.8677,0;13.5476,-5.4609,0;13.2386,-4.5098,0;13.8687,-4.8309,0;10.6915,-2.7087,0;10.3825,-1.7576,0;11.0125,-2.0787,0;9.7525,-1.4366,0;8.8014,-1.7455,0;9.1225,-1.1155,0;2.759,-2.1314,0;3.71,-1.8224,0;12.5558,-8.13,0;13.5069,-7.821,0;5.4163,-.6015,0;5.0952,-1.2315,0;6.3553,-1.8736,0;5.4042,-2.1826,0;10.9235,-10.7632,0;11.2325,-11.7142,0;10.2814,-12.0232,0;9.9724,-11.0721,0;11.8746,-10.4542,0;12.1835,-11.4053,0;10.0343,-7.9681,0;10.7775,-8.6373,0;6.9882,-5.8738,0;6.6792,-4.9227,0;15.3449,-12.0774,0;16.0141,-11.3343,0;9.3303,-12.3322,0;9.0213,-11.3811,0;11.4466,-7.8942,0;3.0679,-3.0824,0;6.6643,-2.8247,0;7.9393,-5.5648,0;11.6455,-6.0788,0;10.3704,-3.3387,0;13.4556,-10.4663,0;14.5648,-10.7021,0;10.1083,-9.3804,0;5.7282,-5.2317,0;16.7572,-12.0034,0;12.5965,-5.7699,0;9.1104,-2.6966,0;2.8483,1.7924,0;8.3792,-12.6411,0;8.0703,-11.6901,0;3.3769,-4.0335,0;4.328,-3.7245,0;13.057,-6.6529,0;12.1821,-9.5657,0;9.8564,-7.0449,0;5.1337,-3.7772,0;7.8104,-3.7666,0;8.5723,-3.4676,0;11.5166,-4.2807,0;14.4217,-12.2553,0;7.7492,-12.3201,0;4.0069,-4.3546,0;
DuplicatesCHEMBL5189352_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189352_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189352_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189352_p7.sdf