CompChem-Database: details for selected entry

ChEBI337298_p0 (108722)

FormulaC72H95ClN14O14
MW1416.08
InChIKeyAIWRTTMUVOZGPW-WSHPFECZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms196
Number_Heavy_Atoms101
Number_Rings6
Number_Bonds201
Rotat_Bonds50
Unbranched_Chain5
Chiral_Centers10
ONatoms28
HB_Donor13
HB_Acceptor15
OpenEye_HB_Donors15
OpenEye_HB_Acceptors15
Lipinski_HB_Donors13
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP1.66
logP6.0246
PSA424.98
MR380.496
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-595.90923
PM7_Total_Energy_ev-17139.33979
PM7_Electronic_Energy_ev-305083.08744
PM7_Dipole_Debye3.29592
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.58
PM7_LUMO_Energy_ev-0.632
PM7_COSMO_Area_square_ang1187.83
PM7_COSMO_Volue_cubic_ang1755.53
PM7_Electron_Affinity_ev0.632
PM7_Ionization_Energy_ev8.58
PM7_Energy_Gap_ev7.948
PM7_Global_Hardness_ev3.974
PM7_Global_Softness_ev0.25163563160543534
PM7_Chemical_Potential_ev-4.606
PM7_Electronigativity_ev4.606
PM7_Back_Donation_Energy_ev-0.9935
PM7_Electrophilicity_ev2.6692546552591847
OPENEYE_Name(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]-~{N}-[(1~{S})-1-[[(1~{S})-1-[(2~{S})-2-[[(1~{R})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-5-(isopropylamino)pentyl]carbamoyl]-3-methyl-butyl]butanediamide
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)CCCCNC(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)CCCCNC(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)/f/h78-85H,74-75H2
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)/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:196cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.4879,1.2885,0;-4.6161,1.7899,0;-.8675,.4975,0;-5.4868,.288,0;-3.7432,1.2907,0;-4.6224,-1.2174,0;;-3.7538,-1.7226,0;8.7094,-.1388,0;9.5747,-1.6427,0;-.2841,-5.4776,0;1.2172,-6.3473,0;9.5806,.3625,0;10.4459,-1.1413,0;-.788,-6.3474,0;.7133,-7.2171,0;-2.8801,-.2125,0;-.8675,1.5027,0;.8675,1.5027,0;-4.6219,-.2173,0;-3.7508,.2851,0;8.7108,-1.1389,0;.7159,-5.4819,0;-2.8826,-1.2201,0;.8675,.4975,0;10.4533,-.1362,0;-.2918,-7.2215,0;10.2981,-6.964,0;8.8227,-5.648,0;-2.0043,-3.4624,0;5.3218,-6.241,0;10.6668,-9.3296,0;7.4576,-5.0121,0;2.5956,-2.2371,0;5.4605,-3.0092,0;.3623,-3.0998,0;3.4634,-1.0063,0;6.8256,-3.6451,0;4.8285,-1.6422,0;12.1153,-5.1496,0;12.1153,-6.1511,0;11.1634,-4.8432,0;11.1636,-6.463,0;-2.5055,-4.3277,0;12.0324,-8.962,0;9.5591,-2.6491,0;10.9246,-3.0171,0;5.4472,-12.2053,0;7.1807,-11.2078,0;6.3298,-.7784,0;7.194,-2.0117,0;1.5931,-3.9677,0;-1.3683,-2.0973,0;1.7328,-.0038,0;5.8231,-5.3757,0;7.3189,-8.2439,0;6.8177,-9.1092,0;7.8202,-7.3786,0;9.1911,-4.0146,0;6.3164,-9.9745,0;3.826,-3.3728,0;8.3214,-6.5133,0;11.1658,-8.463,0;8.3243,-4.5133,0;2.0943,-3.1024,0;6.3272,-2.5104,0;-.503,-2.5986,0;2.5981,-.505,0;6.3243,-4.5104,0;4.3272,-2.5075,0;10.0578,-3.5158,0;6.3139,-11.7066,0;0,2.0104,0;10.5727,-5.6506,0;5.8206,-7.1078,0;9.6668,-9.3307,0;10.2992,-7.964,0;7.4561,-6.0121,0;-1.0043,-3.4639,0;7.8256,-3.6466,0;1.229,-2.6011,0;2.0968,-1.3703,0;5.459,-4.0092,0;3.4619,-2.0063,0;5.8152,-10.8398,0;5.8285,-1.6437,0;9.4315,-6.465,0;8.324,-4.7813,0;-2.503,-2.5957,0;4.3218,-6.2396,0;11.1678,-10.1951,0;6.5923,-4.5108,0;3.5956,-2.2385,0;4.5952,-2.5079,0;.3608,-4.0998,0;4.3301,-.5075,0;6.3269,-2.7784,0;4.3298,-.7755,0;11.3201,.3625,0;3.3247,-4.2381,0;-.7931,-8.0868,0;-5.9208,1.5387,0;-4.6167,2.2899,0;-1.3001,.2469,0;-5.9203,.0389,0;-3.3098,1.5399,0;-5.0558,-1.4666,0;0,-.5,0;-3.7547,-2.2226,0;8.2763,.1112,0;9.5732,-2.1427,0;-.5329,-5.0438,0;1.7172,-6.3473,0;9.5799,.8625,0;10.8778,-1.3932,0;-1.288,-6.3452,0;.9639,-7.6497,0;-2.4473,.038,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.6126,-5.2014,0;12.2183,-4.6604,0;12.2201,-6.64,0;12.6126,-6.0984,0;11.3665,-4.3863,0;10.7308,-4.5926,0;11.3678,-6.9194,0;-2.0729,-4.5784,0;-2.9382,-4.0771,0;-2.7562,-4.7604,0;11.7829,-9.3953,0;12.2819,-8.5287,0;12.4657,-9.2115,0;9.1257,-2.8985,0;9.9925,-2.3997,0;9.3097,-2.2157,0;10.6752,-2.5837,0;11.174,-3.4505,0;11.358,-2.7677,0;5.6965,-12.6387,0;5.1978,-11.7719,0;5.0138,-12.4547,0;6.9313,-10.7744,0;7.43,-11.6412,0;7.614,-10.9584,0;5.8971,-.5277,0;6.7624,-1.029,0;6.5804,-.3457,0;7.4434,-2.4451,0;6.9446,-1.5783,0;2.0257,-4.2183,0;1.1604,-3.717,0;-1.1177,-1.6647,0;-1.6189,-2.53,0;1.4822,-.4364,0;1.9834,.4289,0;5.3904,-5.1251,0;6.2557,-5.6263,0;6.8863,-7.9933,0;7.7516,-8.4945,0;7.2503,-9.3598,0;6.385,-8.8586,0;7.3875,-7.128,0;8.2528,-7.6292,0;8.9417,-3.5812,0;9.4405,-4.448,0;6.7491,-10.2251,0;5.8838,-9.7239,0;4.2586,-3.6234,0;3.3933,-3.1222,0;8.7541,-6.7639,0;11.4154,-8.0297,0;8.5737,-4.9467,0;2.527,-3.353,0;6.5766,-2.9438,0;-.2524,-2.1659,0;2.8487,-.0724,0;6.757,-4.761,0;4.7599,-2.7581,0;10.3072,-3.9492,0;6.5633,-12.1399,0;5.57,-7.5404,0;6.3206,-7.1085,0;9.4163,-8.898,0;9.4173,-9.764,0;9.8665,-8.2145,0;7.0228,-6.2614,0;-.7549,-3.8973,0;8.0762,-3.2139,0;1.2298,-2.1011,0;1.5968,-1.3696,0;5.0257,-4.2585,0;3.0286,-2.2556,0;5.3152,-10.8391,0;11.3208,.8625,0;3.5741,-4.6715,0;
DuplicatesChEBI337298_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000337250-0000337499/ChEBI337298_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000337250-0000337499/ChEBI337298_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000337250-0000337499/ChEBI337298_p0.sdf