CompChem-Database: details for selected entry

CHEMBL5192222_p7 (2534596)

FormulaC48H81N12O16
MW1082.24
InChIKeyNQEJDXWZOONROE-KRBBIKKHNA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms160
Number_Heavy_Atoms76
Number_Rings1
Number_Bonds160
Rotat_Bonds46
Unbranched_Chain5
Chiral_Centers12
ONatoms28
HB_Donor14
HB_Acceptor16
OpenEye_HB_Donors16
OpenEye_HB_Acceptors16
Lipinski_HB_Donors11
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP-1.31
logP-1.0226
PSA463.38
MR277.914
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-860.36609
PM7_Total_Energy_ev-13957.12881
PM7_Electronic_Energy_ev-228053.43711
PM7_Dipole_Debye12.60263
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.466
PM7_LUMO_Energy_ev1.879
PM7_COSMO_Area_square_ang807.69
PM7_COSMO_Volue_cubic_ang1311.03
PM7_Electron_Affinity_ev-1.879
PM7_Ionization_Energy_ev6.466
PM7_Energy_Gap_ev8.345
PM7_Global_Hardness_ev4.1725
PM7_Global_Softness_ev0.2396644697423607
PM7_Chemical_Potential_ev-2.2935
PM7_Electronigativity_ev2.2935
PM7_Back_Donation_Energy_ev-1.043125
PM7_Electrophilicity_ev0.6303346015578191
OPENEYE_Name(2~{S})-1-[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]-3-methyl-butanoyl]amino]-3-carboxylato-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxylato-propanoyl]pyrrolidine-2-carboxylate
SMILESC(=O)(C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CCCC[NH3+])[NH3+])[O-]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC(=O)O)CC(=O)N)[C@H](CC)C)C)C(C)C)[C@H](CC)C)CC(=O)O)C(C)C)[NH3+]
InChI1/C48H82N12O16/c1-10-24(7)37(45(72)53-28(19-32(51)61)41(68)55-30(21-34(64)65)47(74)60-18-14-16-31(60)48(75)76)58-39(66)26(9)52-43(70)35(22(3)4)57-46(73)38(25(8)11-2)59-42(69)29(20-33(62)63)54-44(71)36(23(5)6)56-40(67)27(50)15-12-13-17-49/h22-31,35-38H,10-21,49-50H2,1-9H3,(H2,51,61)(H,52,70)(H,53,72)(H,54,71)(H,55,68)(H,56,67)(H,57,73)(H,58,66)(H,59,69)(H,62,63)(H,64,65)(H,75,76)/p-1/fC48H81N12O16/h49-50,52-59H,51H2/q-1
InChI_3D1S/C48H82N12O16/c1-10-24(7)37(45(72)53-28(19-32(51)61)41(68)55-30(21-34(64)65)47(74)60-18-14-16-31(60)48(75)76)58-39(66)26(9)52-43(70)35(22(3)4)57-46(73)38(25(8)11-2)59-42(69)29(20-33(62)63)54-44(71)36(23(5)6)56-40(67)27(50)15-12-13-17-49/h22-31,35-38H,10-21,49-50H2,1-9H3,(H2,51,61)(H,52,70)(H,53,72)(H,54,71)(H,55,68)(H,56,67)(H,57,73)(H,58,66)(H,59,69)(H,62,63)(H,64,65)(H,75,76)/p+2/t24-,25-,26-,27-,28-,29-,30-,31-,35-,36-,37-,38-/m0/s1
AuxInfo1/1/N:18,19,21,22,23,24,25,26,20,30,31,32,33,14,34,15,35,16,27,29,28,45,46,47,48,38,40,37,39,36,17,3,13,12,42,43,41,44,5,7,4,6,9,10,8,11,2,1,51,52,50,55,54,56,53,59,60,57,58,49,63,73,76,72,75,65,67,64,66,69,70,68,71,62,61,74/E:(3,4)(5,6)(62,63)(64,65)(75,76)/F:m/E:m/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNNNOOOOOOOOOOOOOO-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s14;s14;s1s15;;;;;;;;;;s3;s12;s13;s18;s19;;s32;s32;s33;s2s28;s4s27;s5s20;s6s29;s7s34;s8;s9;s10;s11;s21s22s42;s23s24s43;s25s30s41;s26s31s44;s2s16s17;s3;s35;s40;s4s36;s8s37;s9s38;s10s39;s5s41;s6s44;s7s43;s11s42;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;d11;d12;d13;s1;s12;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s50;s50;s51;s51;s52;s52;s53;s54;s55;s56;s57;s58;s59;s60;s51;s52;/rC:2.9108,.2372,0;.4993,2.5426,0;-1.6328,1.3073,0;-.1368,3.9077,0;-2.1398,5.9046,0;-5.7307,1.2029,0;-5.993,-2.5295,0;-1.5038,4.5395,0;-4.3706,5.0352,0;-5.3611,-1.1625,0;-5.2347,3.8018,0;3.0951,4.0466,0;-7.5949,-.032,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.7759,7.2727,0;-8.3338,4.431,0;-3.1372,4.171,0;-5.6055,6.8993,0;-6.9709,6.5312,0;-3.1288,-1.2931,0;-2.7607,-2.6585,0;1.092,6.0435,0;-7.0989,2.5669,0;-1.1341,2.1741,0;2.2298,3.5452,0;-6.7281,-.5306,0;-.2746,6.4074,0;-7.467,3.9323,0;-4.7581,-4.3936,0;-3.8913,-4.8923,0;-5.6249,-3.895,0;-3.0245,-5.391,0;1.3645,3.0439,0;-.6355,3.0409,0;-2.6385,5.0378,0;-6.2294,.3362,0;-6.4917,-3.3963,0;-.6385,5.0409,0;-5.2374,5.5338,0;-4.4943,-1.6612,0;-5.7334,2.935,0;-6.1041,6.0325,0;-3.6275,-2.1599,0;.2267,5.5422,0;-6.6002,3.4337,0;.5008,1.5426,0;-2.6328,1.3058,0;-2.1577,-5.8897,0;-7.3584,-2.8976,0;.8632,3.9092,0;-1.5023,3.5395,0;-3.5053,5.5365,0;-5.3626,-.1625,0;-1.1398,5.9061,0;-6.2321,2.0682,0;-4.993,-2.528,0;-5.736,4.667,0;3.0136,-.7575,0;-.3675,3.0413,0;-1.1315,.442,0;-.6381,4.7729,0;-2.6412,6.7699,0;-4.7307,1.2045,0;-6.4943,-1.6642,0;-2.3706,5.0382,0;-4.369,4.0352,0;-6.2264,-1.6638,0;-4.2347,3.8033,0;3.9618,3.5479,0;-7.5964,.968,0;3.7208,.8236,0;3.0935,5.0466,0;-8.4601,-.5333,0;.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;-1.2085,7.022,0;-.3433,7.5234,0;-1.0266,7.7053,0;-8.0844,4.8644,0;-8.5831,3.9976,0;-8.7671,4.6804,0;-3.5706,4.4204,0;-2.7038,3.9217,0;-3.3865,3.7376,0;-5.1721,6.65,0;-6.0389,7.1486,0;-5.3561,7.3327,0;-6.7216,6.9646,0;-7.2203,6.0978,0;-7.4043,6.7805,0;-3.5622,-1.0437,0;-2.6954,-1.5424,0;-2.8795,-.8597,0;-3.0101,-3.0919,0;-2.5114,-2.2251,0;-2.3273,-2.9079,0;.8413,6.4761,0;1.3427,5.6109,0;1.5246,6.2942,0;-6.6655,2.3175,0;-7.5322,2.8162,0;-7.3482,2.1335,0;-.7007,1.9247,0;-1.5675,2.4234,0;2.4805,3.1126,0;1.9791,3.9779,0;-6.2947,-.78,0;-6.9774,-.964,0;.158,6.6581,0;-.7072,6.1568,0;-7.2176,4.3657,0;-7.7163,3.499,0;-5.0074,-4.827,0;-4.5087,-3.9603,0;-3.642,-4.4589,0;-4.1406,-5.3257,0;-5.8742,-4.3284,0;-5.3755,-3.4616,0;-2.7752,-4.9576,0;-3.2738,-5.8244,0;1.6152,2.6113,0;-.2021,2.7915,0;-2.2051,4.7885,0;-6.6628,.5855,0;-6.741,-3.8297,0;-.3879,4.6082,0;-4.988,5.9672,0;-4.245,-1.2278,0;-5.3,2.6857,0;-6.3535,5.5991,0;-3.8769,-2.5933,0;.4774,5.1096,0;-6.3508,3.8671,0;-2.8822,.8724,0;-2.8835,1.7384,0;-1.9084,-5.4563,0;-1.7243,-6.139,0;-7.6078,-3.331,0;-7.1091,-2.4642,0;1.1125,4.3426,0;-1.9349,3.2889,0;-3.5061,6.0365,0;-4.93,.0881,0;-.8905,6.3395,0;-6.7321,2.0674,0;-4.7423,-2.9606,0;-6.236,4.6663,0;-2.407,-6.3231,0;-7.7918,-2.6483,0;
DuplicatesCHEMBL5192222_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192222_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192222_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192222_p7.sdf