CompChem-Database: details for selected entry

DB05624_p0 (5522)

FormulaC74H100ClN15O14
MW1459.15
InChIKeyNOENHWMKHNSHGX-NAWWUEBRNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms204
Number_Heavy_Atoms104
Number_Rings6
Number_Bonds209
Rotat_Bonds54
Unbranched_Chain5
Chiral_Centers10
ONatoms29
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors17
OpenEye_HB_Acceptors15
Lipinski_HB_Donors15
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP2.7
logP7.4274
PSA445.8
MR393.206
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-633.63
PM7_Total_Energy_ev-17639.48146
PM7_Electronic_Energy_ev-343608.69099
PM7_Dipole_Debye8.4946
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.668
PM7_LUMO_Energy_ev-0.733
PM7_COSMO_Area_square_ang1058.95
PM7_COSMO_Volue_cubic_ang1871.4
PM7_Electron_Affinity_ev0.733
PM7_Ionization_Energy_ev8.668
PM7_Energy_Gap_ev7.935
PM7_Global_Hardness_ev3.9675
PM7_Global_Softness_ev0.2520478890989288
PM7_Chemical_Potential_ev-4.7005
PM7_Electronigativity_ev4.7005
PM7_Back_Donation_Energy_ev-0.991875
PM7_Electrophilicity_ev2.784461279143037
OPENEYE_Name(2~{S})-1-[(2~{S})-2-[[(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]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-ureido-hexanoyl]amino]-4-methyl-pentanoyl]amino]-6-(isopropylamino)hexanoyl]-~{N}-[(1~{R})-2-amino-1-methyl-2-oxo-ethyl]pyrrolidine-2-carboxamide
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N)C)CCCCNC(C)C)CC(C)C)CCCCNC(=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)CCCCNC(=O)N)Cc1ccc(cc1)O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
InChI1/C74H100ClN15O14/c1-43(2)35-57(66(96)84-56(19-10-11-32-79-44(3)4)73(103)90-34-14-20-63(90)72(102)81-45(5)64(76)94)85-65(95)55(18-9-12-33-80-74(77)104)83-68(98)59(38-48-24-29-54(93)30-25-48)88-71(101)62(42-91)89-70(100)61(40-50-15-13-31-78-41-50)87-69(99)60(37-47-22-27-53(75)28-23-47)86-67(97)58(82-46(6)92)39-49-21-26-51-16-7-8-17-52(51)36-49/h7-8,13,15-17,21-31,36,41,43-45,55-63,79,91,93H,9-12,14,18-20,32-35,37-40,42H2,1-6H3,(H2,76,94)(H,81,102)(H,82,92)(H,83,98)(H,84,96)(H,85,95)(H,86,97)(H,87,99)(H,88,101)(H,89,100)(H3,77,80,104)/f/h80-89H,76-77H2
InChI_3D1S/C74H100ClN15O14/c1-43(2)35-57(66(96)84-56(19-10-11-32-79-44(3)4)73(103)90-34-14-20-63(90)72(102)81-45(5)64(76)94)85-65(95)55(18-9-12-33-80-74(77)104)83-68(98)59(38-48-24-29-54(93)30-25-48)88-71(101)62(42-91)89-70(100)61(40-50-15-13-31-78-41-50)87-69(99)60(37-47-22-27-53(75)28-23-47)86-67(97)58(82-46(6)92)39-49-21-26-51-16-7-8-17-52(51)36-49/h7-8,13,15-17,21-31,36,41,43-45,55-63,79,91,93H,9-12,14,18-20,32-35,37-40,42H2,1-6H3,(H2,76,94)(H,81,102)(H,82,92)(H,83,98)(H,84,96)(H,85,95)(H,86,97)(H,87,99)(H,88,101)(H,89,100)(H3,77,80,104)/t45-,55-,56+,57+,58-,59+,60-,61-,62+,63+/m1/s1
AuxInfo1/1/N:46,47,48,49,45,44,1,2,55,54,56,57,3,40,7,4,5,59,58,41,8,11,12,9,10,6,15,16,13,14,18,62,61,42,60,17,51,50,52,53,19,63,73,74,65,30,23,22,24,25,20,21,27,26,71,64,66,69,68,67,70,72,43,31,37,32,35,34,33,36,38,28,29,39,104,77,78,75,89,88,79,81,86,80,82,83,85,84,87,76,103,92,102,93,99,94,97,96,95,98,100,90,91,101/E:(1,2)(3,4)(22,23)(24,25)(27,28)(29,30)/F:m/E:m/rA:204cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;s54;s55;s54;s55;;s57;s56;;s29s58;s31s45;s32s60;s33s51;s34s50;s35s52;s36s53;s37s59;s38s63;s46s47s60;s48s49;d18s19;s29s42s43;s31;s39;s28s65;s32s64;s30s69;s37s66;s35s67;s38s68;s33s70;s34s71;s36s72;s39s61;s62s74;d28;d29;d30;d31;d32;d33;d34;d35;d36;d37;d38;d39;s26;s63;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;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s77;s77;s78;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;s102;s103;/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;4.0557,-4.9683,0;5.557,-5.838,0;-.2841,-5.4776,0;1.2172,-6.3473,0;3.5518,-5.8381,0;5.0531,-6.7078,0;-.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;5.0557,-4.9727,0;.7159,-5.4819,0;-2.8826,-1.2201,0;.8675,.4975,0;4.048,-6.7123,0;-.2918,-7.2215,0;8.6658,-5.7918,0;7.1904,-4.4758,0;-2.0043,-3.4624,0;10.4002,-7.7898,0;5.8253,-3.8398,0;2.5956,-2.2371,0;3.8264,-3.1049,0;.3623,-3.0998,0;3.4634,-1.0063,0;5.1933,-2.4729,0;4.6942,-1.8741,0;2.7021,3.5929,0;10.483,-3.9774,0;10.4831,-4.9789,0;9.5312,-3.671,0;9.5313,-5.2908,0;-2.5055,-4.3277,0;9.0346,-8.1574,0;7.9268,-1.4768,0;9.2923,-1.8448,0;3.8149,-11.0331,0;5.5484,-10.0356,0;5.557,-4.1074,0;1.5931,-3.9677,0;-1.3683,-2.0973,0;1.7328,-.0038,0;5.6867,-7.0717,0;3.6971,.1274,0;5.1854,-7.937,0;3.1984,.9941,0;6.1879,-6.2064,0;4.1958,-.7394,0;7.5588,-2.8423,0;2.6996,1.8609,0;4.6841,-8.8023,0;5.6967,-.1435,0;6.6892,-5.3411,0;9.5336,-7.2908,0;6.6921,-3.3411,0;2.0943,-3.1024,0;4.6917,-3.6061,0;-.503,-2.5986,0;2.5981,-.505,0;4.6946,-1.6061,0;5.1954,-1.0088,0;8.4256,-2.3436,0;4.6816,-10.5343,0;0,2.0104,0;8.9404,-4.4783,0;11.2656,-7.2888,0;3.7021,3.5915,0;8.667,-6.7918,0;5.8239,-4.8398,0;-1.0043,-3.4639,0;6.1933,-2.4743,0;1.229,-2.6011,0;5.1929,-2.7408,0;2.0968,-1.3703,0;3.8278,-2.1049,0;4.3301,-.5075,0;2.2009,2.7276,0;4.1829,-9.6676,0;7.7992,-5.2927,0;6.6917,-3.609,0;-2.503,-2.5957,0;10.4013,-8.7898,0;4.96,-3.3386,0;3.5956,-2.2385,0;2.9596,-3.6036,0;.3608,-4.0998,0;3.4619,-2.0063,0;4.6921,-3.3382,0;3.6942,-1.8726,0;2.2034,4.4597,0;3.5467,-7.5776,0;6.198,.7218,0;-.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;3.807,-4.5346,0;6.057,-5.838,0;-.5329,-5.0438,0;1.7172,-6.3473,0;3.0518,-5.8359,0;5.3038,-7.1404,0;-1.288,-6.3452,0;.9639,-7.6497,0;-2.4473,.038,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.9803,-4.0292,0;10.586,-3.4881,0;10.5878,-5.4678,0;10.9803,-4.9262,0;9.7342,-3.2141,0;9.0985,-3.4204,0;9.7355,-5.7472,0;-2.9382,-4.0771,0;-2.0729,-4.5784,0;-2.7562,-4.7604,0;8.6013,-7.9079,0;8.7851,-8.5907,0;9.4679,-8.4069,0;7.4934,-1.7262,0;8.3602,-1.2275,0;7.6775,-1.0435,0;9.0429,-1.4115,0;9.7257,-1.5955,0;9.5417,-2.2782,0;4.0642,-11.4664,0;3.5655,-10.5997,0;3.3815,-11.2824,0;5.299,-9.6022,0;5.7977,-10.469,0;5.9818,-9.7862,0;5.8076,-3.6747,0;5.9896,-4.358,0;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;6.1193,-7.3223,0;5.254,-6.821,0;4.1305,.3767,0;3.2637,-.122,0;5.618,-8.1876,0;4.7527,-7.6863,0;3.6317,1.2435,0;2.765,.7447,0;6.6206,-6.457,0;5.7553,-5.9557,0;4.6292,-.49,0;3.7625,-.9888,0;7.3094,-2.409,0;7.8082,-3.2757,0;3.133,2.1102,0;2.2662,1.6115,0;5.1168,-9.0529,0;4.2515,-8.5516,0;5.2641,.1071,0;6.1294,-.3941,0;7.1218,-5.5917,0;9.7831,-6.8575,0;6.9414,-3.7745,0;2.527,-3.353,0;4.4411,-4.0388,0;-.2524,-2.1659,0;2.8487,-.0724,0;5.128,-1.3568,0;5.6281,-1.2594,0;8.6749,-2.777,0;4.931,-10.9677,0;11.265,-6.7888,0;11.6989,-7.5383,0;3.9527,4.0241,0;3.9515,3.1581,0;8.2342,-7.0423,0;5.3905,-5.0892,0;-.7549,-3.8973,0;6.444,-2.0417,0;1.2298,-2.1011,0;5.6929,-2.7416,0;1.5968,-1.3696,0;3.3952,-1.8542,0;4.3309,-.0075,0;1.7009,2.7283,0;3.6829,-9.6668,0;3.0467,-7.5769,0;5.9486,1.1552,0;
DuplicatesDB05624_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05624_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05624_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05624_p0.sdf