CompChem-Database: details for selected entry

CHEMBL5197025_s0_p7 (2539877)

FormulaC69H93N19O8
MW1316.62
InChIKeyDLMRNCHZQBERCN-HKOOCTCDNA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms190
Number_Heavy_Atoms96
Number_Rings6
Number_Bonds195
Rotat_Bonds49
Unbranched_Chain4
Chiral_Centers7
ONatoms27
HB_Donor16
HB_Acceptor8
OpenEye_HB_Donors29
OpenEye_HB_Acceptors8
Lipinski_HB_Donors19
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP1.25
logP9.1056
PSA495.82
MR371.664
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol526.62079
PM7_Total_Energy_ev-15599.58472
PM7_Electronic_Energy_ev-287084.36178
PM7_Dipole_Debye77.7309
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-14.386
PM7_LUMO_Energy_ev-8.334
PM7_COSMO_Area_square_ang1075.97
PM7_COSMO_Volue_cubic_ang1659.48
PM7_Electron_Affinity_ev8.334
PM7_Ionization_Energy_ev14.386
PM7_Energy_Gap_ev6.052
PM7_Global_Hardness_ev3.026
PM7_Global_Softness_ev0.3304692663582287
PM7_Chemical_Potential_ev-11.36
PM7_Electronigativity_ev11.36
PM7_Back_Donation_Energy_ev-0.7565
PM7_Electrophilicity_ev21.323463317911433
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoate
SMILESc1ccc(cc1)C(c2ccccc2)C(C(=O)NC(C(=O)NC(C(=O)[O-])C(c3ccccc3)c4ccccc4)C(c5ccccc5)c6ccccc6)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILESNC(=[NH2])NCCC[C@@H](C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+])CCCNC(=[NH2])N)CCCNC(=[NH2])N
InChI1/C69H89N19O8/c70-49(35-19-39-79-66(71)72)59(89)83-50(36-20-40-80-67(73)74)60(90)84-51(37-21-41-81-68(75)76)61(91)85-52(38-22-42-82-69(77)78)62(92)86-56(53(43-23-7-1-8-24-43)44-25-9-2-10-26-44)63(93)87-57(54(45-27-11-3-12-28-45)46-29-13-4-14-30-46)64(94)88-58(65(95)96)55(47-31-15-5-16-32-47)48-33-17-6-18-34-48/h1-18,23-34,49-58H,19-22,35-42,70H2,(H,83,89)(H,84,90)(H,85,91)(H,86,92)(H,87,93)(H,88,94)(H,95,96)(H4,71,72,79)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)/p+4/fC69H93N19O8/h70,79-88H,71-78H2/q+4
InChI_3D1S/C69H93N19O8/c70-49(35-19-39-79-66(71)72)59(89)83-50(36-20-40-80-67(73)74)60(90)84-51(37-21-41-81-68(75)76)61(91)85-52(38-22-42-82-69(77)78)62(92)86-56(53(43-23-7-1-8-24-43)44-25-9-2-10-26-44)63(93)87-57(54(45-27-11-3-12-28-45)46-29-13-4-14-30-46)64(94)88-58(65(95)96)55(47-31-15-5-16-32-47)48-33-17-6-18-34-48/h1-18,23-34,49-58,79-82H,19-22,35-42,70-78H2,(H,83,89)(H,84,90)(H,85,91)(H,86,92)(H,87,93)(H,88,94)(H,95,96)/p+1/t49-,50-,51-,52-,56-,57-,58-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,48,49,50,51,19,20,21,22,23,24,25,26,27,28,29,30,52,53,54,55,56,57,58,59,31,32,33,34,35,36,63,64,65,66,60,61,62,67,68,69,37,38,39,40,41,42,43,44,45,46,47,78,70,74,71,75,72,76,73,77,85,86,87,88,79,80,81,82,83,84,89,90,91,92,93,94,95,96/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(23,24,25,26)(27,28,29,30)(31,32,33,34)(43,44)(45,46)(47,48)(71,72)(73,74)(75,76)(77,78)(95,96)/F:m/E:m/rA:189cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNN+NNNNNNNNNNOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;d6;s6;s7;d8;s9;d10;s11;d12;s13;d14;s15;d16;s17;d18;d19s20;d21s22;d23s24;d25s26;d27s28;d29s30;;;;;;;;;;;;;;;;s48;s49;s50;s51;s48;s49;s50;s51;s31s32;s33s34;s35s36;s37s52;s38s53;s39s54;s40s55;s41s60;s42s61;s43s62;d44;d45;d46;d47;s44;s45;s46;s47;s63;s37s64;s38s65;s39s66;s40s67;s41s68;s42s69;s44s56;s45s57;s46s58;s47s59;d37;d38;d39;d40;d41;d42;d43;s43;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;s26;s27;s28;s29;s30;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;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s74;s75;s75;s76;s76;s77;s77;s78;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s70;s71;s72;s73;s78;/rC:;3.7604,3.7604,0;-3.1444,7.2604,0;-.134,11.0208,0;3.366,12.8868,0;7.1264,9.1264,0;-.8675,.4975,0;.8675,.4975,0;3.2629,4.6279,0;3.2629,2.8929,0;-2.6469,8.1279,0;-2.6469,6.3929,0;.7335,10.5233,0;-1.0015,10.5233,0;4.2335,12.3893,0;2.4985,12.3893,0;6.6289,8.2589,0;6.6289,9.9939,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.6279,0;2.2577,2.8929,0;-1.6417,8.1279,0;-1.6417,6.3929,0;.7335,9.5181,0;-1.0015,9.5181,0;4.2335,11.3841,0;2.4985,11.3841,0;5.6237,8.2589,0;5.6237,9.9939,0;0,2.0104,0;1.75,3.7604,0;-1.134,7.2604,0;-.134,9.0104,0;3.366,10.8764,0;5.116,9.1264,0;-9,6.4924,0;-6.5,5.6264,0;-4,4.7604,0;-1.5,3.8944,0;0,5.7604,0;1.866,7.2604,0;3.366,7.1264,0;-9.134,10.9924,0;-6.634,1.1264,0;-5.866,9.2604,0;-3.366,-.6056,0;-10,8.4924,0;-7.5,3.6264,0;-5,6.7604,0;-2.5,1.8944,0;-10,7.4924,0;-7.5,4.6264,0;-5,5.7604,0;-2.5,2.8944,0;-10,9.4924,0;-7.5,2.6264,0;-5,7.7604,0;-2.5,.8944,0;0,3.7604,0;-.134,7.2604,0;3.366,9.1264,0;-10,6.4924,0;-7.5,5.6264,0;-5,4.7604,0;-2.5,3.8944,0;0,4.7604,0;.866,7.2604,0;3.366,8.1264,0;-8.2679,10.4924,0;-5.7679,1.6264,0;-6.7321,8.7604,0;-4.232,-.1056,0;-9.134,11.9924,0;-6.634,.1264,0;-5.866,10.2604,0;-3.366,-1.6056,0;-10,5.4924,0;-8.5,5.6264,0;-6,4.7604,0;-3.5,3.8944,0;-1,4.7604,0;.866,6.2604,0;2.366,8.1264,0;-10,10.4924,0;-7.5,1.6264,0;-5,8.7604,0;-2.5,-.1056,0;-8.5,7.3585,0;-6,6.4924,0;-3.5,5.6264,0;-1,3.0283,0;-.866,6.2604,0;2.366,6.3944,0;2.5,6.6264,0;4.232,6.6264,0;0,-.5,0;4.2604,3.7604,0;-3.6444,7.2604,0;-.134,11.5208,0;3.366,13.3868,0;7.6264,9.1264,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.0606,0;3.5135,2.4603,0;-2.8975,8.5605,0;-2.8975,5.9602,0;1.1662,10.7739,0;-1.4341,10.7739,0;4.6662,12.64,0;2.0659,12.64,0;6.8796,7.8263,0;6.8796,10.4266,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,5.0616,0;2.009,2.4592,0;-1.393,8.5616,0;-1.393,5.9591,0;1.1673,9.2694,0;-1.4352,9.2694,0;4.6673,11.1354,0;2.0648,11.1354,0;5.375,7.8252,0;5.375,10.4277,0;-9.5,8.4924,0;-10.5,8.4924,0;-7,3.6264,0;-8,3.6264,0;-5.5,6.7604,0;-4.5,6.7604,0;-3,1.8944,0;-2,1.8944,0;-10.5,7.4924,0;-9.5,7.4924,0;-8,4.6264,0;-7,4.6264,0;-5.5,5.7604,0;-4.5,5.7604,0;-3,2.8944,0;-2,2.8944,0;-10.5,9.4924,0;-9.5,9.4924,0;-7,2.6264,0;-8,2.6264,0;-5.5,7.7604,0;-4.5,7.7604,0;-3,.8944,0;-2,.8944,0;-.5,3.7604,0;-.134,6.7604,0;2.866,9.1264,0;-10.5,6.4924,0;-7.5,6.1264,0;-5,4.2604,0;-2.5,4.3944,0;.5,4.7604,0;.866,7.7604,0;3.866,8.1264,0;-8.2679,9.9924,0;-5.3349,1.3764,0;-7.1651,9.0104,0;-4.6651,-.3556,0;-9.567,12.2424,0;-8.701,12.2424,0;-6.201,-.1236,0;-7.067,-.1236,0;-6.299,10.5104,0;-5.433,10.5104,0;-2.933,-1.8556,0;-3.799,-1.8556,0;-10.5,5.4924,0;-9.5,5.4924,0;-8.75,5.1934,0;-6.25,4.3274,0;-3.75,3.4614,0;-1.25,5.1934,0;1.299,6.0104,0;2.116,8.5594,0;-10.433,10.7424,0;-7.933,1.3764,0;-4.567,9.0104,0;-2.067,-.3556,0;-7.8349,10.7424,0;-5.7679,2.1264,0;-6.7321,8.2604,0;-4.232,.3944,0;-10,4.9924,0;
DuplicatesCHEMBL5197025_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197025_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197025_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197025_s0_p7.sdf