CompChem-Database: details for selected entry

ChEBI337298_p7 (108723)

FormulaC72H96ClN14O14
MW1417.09
InChIKeyAIWRTTMUVOZGPW-RCMHGKEZNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms197
Number_Heavy_Atoms101
Number_Rings6
Number_Bonds202
Rotat_Bonds50
Unbranched_Chain5
Chiral_Centers10
ONatoms28
HB_Donor13
HB_Acceptor15
OpenEye_HB_Donors16
OpenEye_HB_Acceptors14
Lipinski_HB_Donors13
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP1.66
logP4.6075
PSA429.56
MR381.754
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-464.55767
PM7_Total_Energy_ev-17146.98511
PM7_Electronic_Energy_ev-304149.33711
PM7_Dipole_Debye21.05961
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.98
PM7_LUMO_Energy_ev-2.553
PM7_COSMO_Area_square_ang1172.11
PM7_COSMO_Volue_cubic_ang1764.69
PM7_Electron_Affinity_ev2.553
PM7_Ionization_Energy_ev9.98
PM7_Energy_Gap_ev7.427
PM7_Global_Hardness_ev3.7135
PM7_Global_Softness_ev0.26928773394371885
PM7_Chemical_Potential_ev-6.2665
PM7_Electronigativity_ev6.2665
PM7_Back_Donation_Energy_ev-0.928375
PM7_Electrophilicity_ev5.287333007943988
OPENEYE_Name[(5~{S})-5-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-acetamido-3-(2-naphthyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]-methyl-amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-[(2~{S})-2-[[(1~{R})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-6-oxo-hexyl]-isopropyl-ammonium
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N)C)CCCC[NH2+]C(C)C)CC(C)C)CC(=O)N)Cc4ccc(cc4)O)CO)Cc5cccnc5)Cc6ccc(cc6)Cl)NC(=O)C
Canonical_SMILESOC[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)N[C@@H](C(=O)N)C)CCCC[NH2+]C(C)C)CC(C)C)CC(=O)N)Cc1ccc(cc1)O)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
InChI1/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/p+1/fC72H96ClN14O14/h77-85H,74-75H2/q+1
InChI_3D1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/p+1/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1
AuxInfo1/1/N:46,47,48,49,45,44,50,1,2,56,57,3,40,7,4,5,58,41,8,11,12,9,10,6,15,16,13,14,18,60,42,59,17,52,53,54,51,55,19,61,71,72,63,30,23,22,24,25,20,21,27,26,62,64,67,65,68,69,70,43,66,31,32,33,36,34,37,38,28,35,39,29,101,75,76,73,85,77,79,78,80,81,82,83,84,86,74,100,89,99,90,91,92,95,93,96,97,87,94,98,88/E:(1,2)(3,4)(20,21)(22,23)(25,26)(27,28)/F:m/E:m/rA:197cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNN+NOOOOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;;;;d9;s10;d11;s12;;s3;;d4s6;d5s17s20;s9d10;s11d12;s8d17;s7d19;s13d14;s15d16;;;;;;;;;;;;;;s40;s40;s28s41;s30;;;;;;;s22;s23;s24;s25;s31;;s56;s56;;s57;;s29s58;s32s45;s33s59;s34s52;s35s51;s36s53;s37s54;s38s55;s39s61;s46s47s59;s48s49;d18s19;s29s42s43;s31;s32;s28s63;s33s62;s30s67;s38s64;s36s65;s34s68;s35s69;s37s70;s60s72;s39s50s66;d28;d29;d30;d31;d32;d33;d34;d35;d36;d37;d38;d39;s26;s61;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s40;s40;s41;s41;s42;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;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;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s75;s75;s76;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s99;s100;s85;/rC:12.842,3.485,0;11.9716,3.9889,0;-.8675,.4975,0;12.838,2.4845,0;11.0973,3.4922,0;11.9692,.9816,0;;11.0991,.4789,0;3.6132,-6.9922,0;2.1094,-7.8575,0;7.6186,-3.266,0;6.1148,-4.1313,0;4.1146,-7.8635,0;2.6108,-8.7288,0;8.12,-4.1372,0;6.6162,-5.0025,0;10.2299,1.9916,0;-.8675,1.5027,0;.8675,1.5027,0;11.9717,1.9817,0;11.102,2.4867,0;2.6132,-6.9937,0;6.6186,-3.2674,0;10.2294,.9839,0;.8675,.4975,0;3.6159,-8.7362,0;7.6213,-5.0099,0;-3.2119,-8.581,0;-1.8959,-7.1056,0;9.3446,-1.2558,0;-2.4889,-3.6047,0;-5.5775,-8.9497,0;-1.26,-5.7404,0;4.7483,-.0171,0;.7429,-3.7433,0;6.9791,-.8864,0;2.7458,-1.7463,0;.107,-5.1085,0;2.1099,-3.1114,0;-1.3976,-10.3981,0;-2.3991,-10.3982,0;-1.0911,-9.4463,0;-2.7109,-9.4464,0;9.8434,-2.1226,0;-5.2099,-10.3153,0;1.103,-7.842,0;.735,-9.2074,0;-7.4518,-2.7315,0;-8.4543,-4.4621,0;2.9737,-4.6126,0;1.7404,-5.4768,0;5.7458,-1.7506,0;8.7126,.1111,0;2.3818,-.3797,0;-1.6236,-4.1059,0;-4.4918,-5.6018,0;-5.3571,-5.1005,0;-3.6265,-6.103,0;-.2625,-7.4739,0;-6.2224,-4.5993,0;.3793,-2.1088,0;-2.7612,-6.6043,0;-4.7109,-9.4487,0;-.7612,-6.6072,0;5.2471,-.8839,0;1.2417,-4.6101,0;7.8459,-.3876,0;3.2471,-.881,0;-.7583,-4.6072,0;1.2446,-2.6101,0;.2363,-8.3407,0;-7.953,-3.5968,0;0,2.0104,0;-1.8985,-8.8556,0;-2.4875,-2.6047,0;-5.5787,-7.9497,0;-4.2119,-8.5821,0;-2.26,-5.739,0;8.3446,-1.2544,0;.1055,-6.1085,0;6.1138,-.3851,0;3.7483,-.0157,0;-.2571,-3.7419,0;1.7458,-1.7448,0;-7.0877,-4.098,0;2.1084,-4.1114,0;-2.7129,-7.7144,0;-1.0292,-6.6068,0;9.8459,-.3905,0;-3.3557,-4.1034,0;-6.443,-9.4507,0;-.7587,-4.8751,0;5.2496,.8482,0;1.2442,-2.878,0;6.9777,-1.8864,0;3.2446,-2.613,0;.9737,-4.6097,0;2.9766,-2.6126,0;4.1146,-9.6029,0;-.486,-1.6076,0;8.12,-5.8767,0;13.2757,3.7339,0;11.9737,4.4889,0;-1.3001,.2469,0;13.2708,2.2341,0;10.6646,3.7427,0;12.402,.7312,0;0,-.5,0;11.0986,-.0211,0;3.8632,-6.5592,0;1.6094,-7.8561,0;7.8686,-2.833,0;5.6148,-4.1298,0;4.6146,-7.8627,0;2.3589,-9.1607,0;8.62,-4.1365,0;6.3643,-5.4344,0;9.7978,2.2433,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4493,-10.8954,0;-.9083,-10.5012,0;-2.8879,-10.503,0;-2.3463,-10.8954,0;-.6342,-9.6493,0;-.8405,-9.0136,0;-3.1673,-9.6506,0;10.2767,-1.8732,0;9.41,-2.3719,0;10.0927,-2.5559,0;-5.6432,-10.0658,0;-4.7766,-10.5648,0;-5.4594,-10.7486,0;1.3524,-8.2753,0;.8536,-7.4086,0;1.5364,-7.5926,0;1.1684,-8.9581,0;.3016,-9.4568,0;.9844,-9.6408,0;-7.8844,-2.4808,0;-7.0191,-2.9821,0;-7.2011,-2.2988,0;-8.0216,-4.7127,0;-8.8869,-4.2114,0;-8.7049,-4.8947,0;3.2243,-4.18,0;2.7231,-5.0453,0;3.4064,-4.8632,0;1.307,-5.7262,0;2.1738,-5.2275,0;5.3124,-2,0;6.1792,-1.5012,0;8.4632,.5445,0;8.962,-.3223,0;2.1311,-.8123,0;2.6324,.053,0;-1.8743,-4.5386,0;-1.373,-3.6733,0;-4.2412,-5.1691,0;-4.7425,-6.0344,0;-5.6078,-5.5332,0;-5.1065,-4.6679,0;-3.8772,-6.5357,0;-3.3759,-5.6704,0;.1709,-7.2246,0;-.6959,-7.7233,0;-6.4731,-5.0319,0;-5.9718,-4.1666,0;.1286,-2.5415,0;.6299,-1.6762,0;-3.0119,-7.0369,0;-4.2776,-9.6982,0;-1.1946,-6.8566,0;4.8137,-1.1332,0;.8083,-4.8595,0;7.5965,.0458,0;3.6797,-1.1316,0;-1.009,-5.0398,0;.9939,-3.0428,0;-.1971,-8.5901,0;-8.3857,-3.3461,0;-2.9201,-2.3541,0;-2.0541,-2.3553,0;-5.1459,-7.6992,0;-6.012,-7.7002,0;-4.4624,-8.1494,0;-2.5094,-5.3056,0;8.094,-1.687,0;.5382,-6.3591,0;6.1145,.1149,0;3.499,.4177,0;-.5065,-3.3085,0;1.4964,-1.3114,0;-6.8371,-3.6654,0;4.6146,-9.6036,0;-.9194,-1.857,0;-7.3384,-4.5307,0;
DuplicatesChEBI337298_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000337250-0000337499/ChEBI337298_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000337250-0000337499/ChEBI337298_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000337250-0000337499/ChEBI337298_p7.sdf