CompChem-Database: details for selected entry

DB12581_p0 (10353)

FormulaC72H96ClN17O14
MW1459.11
InChIKeyKATZUZNTRINHDT-KWHSEDNJNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms200
Number_Heavy_Atoms104
Number_Rings6
Number_Bonds205
Rotat_Bonds54
Unbranched_Chain5
Chiral_Centers10
ONatoms31
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors19
OpenEye_HB_Acceptors15
Lipinski_HB_Donors16
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP-0.22
logP6.4178
PSA486.88
MR389.985
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-561.60969
PM7_Total_Energy_ev-17711.00212
PM7_Electronic_Energy_ev-300478.52336
PM7_Dipole_Debye5.58053
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.857
PM7_LUMO_Energy_ev-0.986
PM7_COSMO_Area_square_ang1243.78
PM7_COSMO_Volue_cubic_ang1802.56
PM7_Electron_Affinity_ev0.986
PM7_Ionization_Energy_ev8.857
PM7_Energy_Gap_ev7.871
PM7_Global_Hardness_ev3.9355
PM7_Global_Softness_ev0.25409731927328166
PM7_Chemical_Potential_ev-4.9215
PM7_Electronigativity_ev4.9215
PM7_Back_Donation_Energy_ev-0.983875
PM7_Electrophilicity_ev3.0772661987041037
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]-methyl-amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-ureido-hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]-~{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)N(C)C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N)C)CCCNC(=N)N)CCCC)CCCCNC(=O)N)Cc4ccc(cc4)O)CO)Cc5cccnc5)Cc6ccc(cc6)Cl)NC(=O)C
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1)CO)C)Cc1ccc(cc1)O)CCCCNC(=O)N
InChI1/C72H96ClN17O14/c1-5-6-17-52(63(96)85-54(19-12-33-79-71(75)76)70(103)90-34-13-20-59(90)67(100)81-42(2)61(74)94)83-62(95)53(18-9-10-32-80-72(77)104)84-68(101)60(39-45-24-29-51(93)30-25-45)89(4)69(102)58(41-91)88-66(99)57(38-47-14-11-31-78-40-47)87-65(98)56(36-44-22-27-50(73)28-23-44)86-64(97)55(82-43(3)92)37-46-21-26-48-15-7-8-16-49(48)35-46/h7-8,11,14-16,21-31,35,40,42,52-60,91,93H,5-6,9-10,12-13,17-20,32-34,36-39,41H2,1-4H3,(H2,74,94)(H,81,100)(H,82,92)(H,83,95)(H,84,101)(H,85,96)(H,86,97)(H,87,98)(H,88,99)(H4,75,76,79)(H3,77,80,104)/f/h75,79-88H,74,76-77H2
InChI_3D1S/C72H96ClN17O14/c1-5-6-17-52(63(96)85-54(19-12-33-79-71(75)76)70(103)90-34-13-20-59(90)67(100)81-42(2)61(74)94)83-62(95)53(18-9-10-32-80-72(77)104)84-68(101)60(39-45-24-29-51(93)30-25-45)89(4)69(102)58(41-91)88-66(99)57(38-47-14-11-31-78-40-47)87-65(98)56(36-44-22-27-50(73)28-23-44)86-64(97)55(82-43(3)92)37-46-21-26-48-15-7-8-16-49(48)35-46/h7-8,11,14-16,21-31,35,40,42,52-60,91,93H,5-6,9-10,12-13,17-20,32-34,36-39,41H2,1-4H3,(H2,74,94)(H,81,100)(H,82,92)(H,83,95)(H,84,101)(H,85,96)(H,86,97)(H,87,98)(H,88,99)(H4,75,76,79)(H3,77,80,104)/t42-,52+,53-,54+,55-,56-,57-,58+,59+,60+/m1/s1
AuxInfo1/1/N:46,47,45,48,53,54,1,2,55,56,3,57,41,7,4,5,59,60,58,42,8,11,12,9,10,6,15,16,13,14,18,62,61,43,17,50,51,52,49,19,63,65,30,23,22,24,25,20,21,27,26,66,71,64,69,67,70,72,44,68,31,37,32,35,33,36,28,34,38,29,39,40,104,76,74,77,78,73,87,88,79,81,82,85,80,83,84,86,89,75,103,92,102,93,99,94,97,95,98,90,96,100,91,101/E:(22,23)(24,25)(27,28)(29,30)(75,76)/F:m/E:(22,23)(24,25)(27,28)(29,30)/rA:200cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;;;;d9;s10;d11;s12;;s3;;d4s6;d5s17s20;s9d10;s11d12;s8d17;s7d19;s13d14;s15d16;;;;;;;;;;;;;;;s41;s41;s28s42;s30;;;;s22;s23;s24;s25;s46;s53;;s55;;s57;s54;s55;s57;s56;;s29s58;s31s47;s32s59;s33s50;s34s49;s35s51;s36s52;s37s60;s38s63;d18s19;w39;s29s43s44;s31;s39;s40;s28s65;s32s64;s30s69;s37s66;s35s67;s33s70;s34s71;s36s72;s39s61;s40s62;s38s48s68;d28;d29;d30;d31;d32;d33;d34;d35;d36;d37;d38;d40;s26;s63;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s41;s41;s42;s42;s43;s43;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;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;s60;s61;s61;s62;s62;s63;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s74;s76;s76;s77;s77;s78;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s102;s103;/rC:-.5375,-8.9485,0;-1.0388,-8.0767,0;-.8675,.4975,0;.4631,-8.9474,0;-.5396,-7.2038,0;1.9684,-8.083,0;;2.4737,-7.2144,0;7.3644,1.7456,0;7.3669,3.4806,0;-1.6363,-3.0995,0;-.7666,-1.5982,0;8.3696,1.7441,0;8.3721,3.4791,0;-2.5061,-2.5956,0;-1.6364,-1.0943,0;.9635,-6.3407,0;-.8675,1.5027,0;.8675,1.5027,0;.9684,-8.0826,0;.4659,-7.2114,0;6.8682,2.6138,0;-.771,-2.5982,0;1.9712,-6.3432,0;.8675,.4975,0;8.8786,2.6109,0;-2.5106,-1.5905,0;8.9854,11.3532,0;8.3602,9.4777,0;4.7058,-4.6151,0;9.4959,13.9493,0;6.8575,7.6138,0;1.7458,-1.7448,0;4.1196,3.6178,0;2.1084,-4.1114,0;4.1124,-1.3822,0;4.9893,6.1165,0;4.982,1.1165,0;11.856,6.6066,0;-.5134,4.2585,0;11.4643,10.6833,0;10.9662,11.5522,0;10.7911,9.944,0;9.9854,11.3492,0;5.5711,-5.1164,0;4.8618,10.6167,0;8.1284,13.5888,0;3.25,1.119,0;5.1182,2.6163,0;.7433,-3.4754,0;2.4725,-5.4779,0;2.3818,-.3797,0;4.8604,9.6167,0;4.8589,8.6167,0;2.9878,5.1194,0;1.9878,5.1209,0;9.3573,7.4762,0;8.3573,7.4777,0;4.8575,7.6167,0;3.9878,5.118,0;10.3573,7.4748,0;.9878,5.1223,0;5.9806,.1151,0;8.3587,8.4777,0;8.9924,13.0853,0;5.8575,7.6153,0;1.2446,-2.6101,0;4.1182,2.6178,0;2.9737,-4.6126,0;3.2471,-.881,0;4.9878,5.1165,0;4.9806,.1165,0;0,2.0104,0;11.3548,5.7413,0;9.877,10.3505,0;10.4959,13.9452,0;12.856,6.6051,0;-1.5134,4.2599,0;8.4889,12.2213,0;7.3587,8.4791,0;3.839,-5.1139,0;5.856,6.6153,0;2.1099,-3.1114,0;2.7458,-1.7463,0;4.9864,4.1165,0;4.9791,-.8835,0;11.3573,7.4733,0;-.0122,5.1238,0;4.1167,1.6178,0;8.4819,10.4892,0;7.4949,9.9789,0;4.7072,-3.6151,0;8.9994,14.8173,0;7.3562,6.7471,0;1.2471,-.8781,0;3.2543,4.119,0;1.2417,-4.6101,0;4.1109,-2.3822,0;4.124,6.6178,0;5.8488,1.6153,0;-.0147,3.3917,0;9.8786,2.6094,0;6.9806,.1136,0;-3.3759,-1.0892,0;-.7876,-9.3815,0;-1.5388,-8.0773,0;-1.3001,.2469,0;.7122,-9.3809,0;-.7889,-6.7704,0;2.2176,-8.5165,0;0,-.5,0;2.9737,-7.2153,0;7.1132,1.3133,0;7.1169,3.9136,0;-1.6363,-3.5995,0;-.3329,-1.3494,0;8.6177,1.31,0;8.6215,3.9125,0;-2.9387,-2.8463,0;-1.6342,-.5943,0;.7131,-5.9079,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.87,10.9757,0;11.7971,10.3102,0;10.8138,12.0284,0;11.4237,11.7538,0;11.1945,9.6487,0;10.5404,9.5114,0;9.9354,11.8467,0;5.8217,-4.6837,0;5.3204,-5.549,0;6.0037,-5.367,0;5.3618,10.616,0;4.3618,10.6174,0;4.8626,11.1167,0;8.3801,14.0208,0;7.8766,13.1568,0;7.6964,13.8405,0;3.0006,1.5524,0;3.4993,.6857,0;2.8166,.8697,0;5.1189,3.1163,0;5.1174,2.1163,0;.4927,-3.908,0;1.176,-3.726,0;2.0398,-5.2273,0;2.9051,-5.7285,0;2.6324,.053,0;2.1311,-.8123,0;4.3604,9.6174,0;5.3604,9.616,0;4.3589,8.6174,0;5.3589,8.616,0;2.9871,4.6194,0;2.9886,5.6194,0;1.9871,4.6209,0;1.9886,5.6209,0;9.3566,6.9762,0;9.358,7.9762,0;7.8573,7.4784,0;8.3566,6.9777,0;4.3575,7.6174,0;4.8568,7.1167,0;3.9871,4.618,0;3.9886,5.618,0;10.3566,6.9748,0;10.358,7.9748,0;.9871,4.6223,0;.9886,5.6223,0;5.9813,.6151,0;5.9798,-.3849,0;8.8587,8.4769,0;9.4244,12.8335,0;5.8582,8.1153,0;.8119,-2.3595,0;3.6182,2.6185,0;3.2243,-4.18,0;3.4977,-.4483,0;5.4878,5.1158,0;4.4806,.1173,0;10.8548,5.742,0;10.7441,13.5112,0;10.7476,14.3772,0;13.1054,6.1717,0;13.1066,7.0378,0;-1.7641,3.8273,0;-1.7628,4.6933,0;7.9889,12.2233,0;7.1094,8.9125,0;3.8383,-5.6139,0;6.2887,6.3646,0;2.5432,-2.862,0;2.9952,-2.1796,0;5.419,3.8659,0;5.4118,-1.1341,0;11.6079,7.906,0;-.2615,5.5572,0;10.1279,2.1761,0;7.2312,.5463,0;
DuplicatesDB12581_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12581_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12581_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12581_p0.sdf