CompChem-Database: details for selected entry

CHEMBL5196527_s0_p0 (2539325)

FormulaC75H101N23O9
MW1468.77
InChIKeyCYBKIGHBHKFDFB-HPZBWMJNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms208
Number_Heavy_Atoms107
Number_Rings6
Number_Bonds213
Rotat_Bonds57
Unbranched_Chain4
Chiral_Centers8
ONatoms32
HB_Donor19
HB_Acceptor9
OpenEye_HB_Donors30
OpenEye_HB_Acceptors14
Lipinski_HB_Donors24
Lipinski_HB_Acceptors32
Lipinski_Violations3
XLogP30
XLogP-1.2
logP9.9958
PSA576.52
MR407.499
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-172.87034
PM7_Total_Energy_ev-17514.91971
PM7_Electronic_Energy_ev-320009.13933
PM7_Dipole_Debye14.50852
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.601
PM7_LUMO_Energy_ev-0.144
PM7_COSMO_Area_square_ang1270.52
PM7_COSMO_Volue_cubic_ang1856.83
PM7_Electron_Affinity_ev0.144
PM7_Ionization_Energy_ev8.601
PM7_Energy_Gap_ev8.457
PM7_Global_Hardness_ev4.2285
PM7_Global_Softness_ev0.23649048125812935
PM7_Chemical_Potential_ev-4.3725
PM7_Electronigativity_ev4.3725
PM7_Back_Donation_Energy_ev-1.057125
PM7_Electrophilicity_ev2.2607019333096843
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoic acid
SMILESc1ccc(cc1)C(c2ccccc2)C(C(=O)NC(C(=O)NC(C(=O)O)C(c3ccccc3)c4ccccc4)C(c5ccccc5)c6ccccc6)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N
Canonical_SMILESNC(=N)NCCC[C@@H](C(=O)N[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)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)CCCNC(=N)N
InChI1/C75H101N23O9/c76-52(36-19-41-87-71(77)78)63(99)92-53(37-20-42-88-72(79)80)64(100)93-54(38-21-43-89-73(81)82)65(101)94-55(39-22-44-90-74(83)84)66(102)95-56(40-23-45-91-75(85)86)67(103)96-60(57(46-24-7-1-8-25-46)47-26-9-2-10-27-47)68(104)97-61(58(48-28-11-3-12-29-48)49-30-13-4-14-31-49)69(105)98-62(70(106)107)59(50-32-15-5-16-33-50)51-34-17-6-18-35-51/h1-18,24-35,52-62H,19-23,36-45,76H2,(H,92,99)(H,93,100)(H,94,101)(H,95,102)(H,96,103)(H,97,104)(H,98,105)(H,106,107)(H4,77,78,87)(H4,79,80,88)(H4,81,82,89)(H4,83,84,90)(H4,85,86,91)/f/h77,79,81,83,85,87-98,106H,78,80,82,84,86H2
InChI_3D1S/C75H101N23O9/c76-52(36-19-41-87-71(77)78)63(99)92-53(37-20-42-88-72(79)80)64(100)93-54(38-21-43-89-73(81)82)65(101)94-55(39-22-44-90-74(83)84)66(102)95-56(40-23-45-91-75(85)86)67(103)96-60(57(46-24-7-1-8-25-46)47-26-9-2-10-27-47)68(104)97-61(58(48-28-11-3-12-29-48)49-30-13-4-14-31-49)69(105)98-62(70(106)107)59(50-32-15-5-16-33-50)51-34-17-6-18-35-51/h1-18,24-35,52-62H,19-23,36-45,76H2,(H,92,99)(H,93,100)(H,94,101)(H,95,102)(H,96,103)(H,97,104)(H,98,105)(H,106,107)(H4,77,78,87)(H4,79,80,88)(H4,81,82,89)(H4,83,84,90)(H4,85,86,91)/t52-,53-,54-,55-,56-,60-,61-,62-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,50,51,52,53,54,19,20,21,22,23,24,25,26,27,28,29,30,55,56,57,58,59,60,61,62,63,64,31,32,33,34,35,36,68,69,70,71,72,65,66,67,73,74,75,37,38,39,40,41,42,43,44,45,46,47,48,49,86,76,81,77,82,78,83,79,84,80,85,94,95,96,97,98,87,88,89,90,91,92,93,99,100,101,102,103,104,105,106,107/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(24,25,26,27)(28,29,30,31)(32,33,34,35)(46,47)(48,49)(50,51)(77,78)(79,80)(81,82)(83,84)(85,86)(106,107)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,50,51,52,53,54,19,20,21,22,23,24,25,26,27,28,29,30,55,56,57,58,59,60,61,62,63,64,31,32,33,34,35,36,68,69,70,71,72,65,66,67,73,74,75,37,38,39,40,41,42,43,44,45,46,47,48,49,86,76,81,77,82,78,83,79,84,80,85,94,95,96,97,98,87,88,89,90,91,92,93,99,100,101,102,103,104,105,107,106/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(24,25,26,27)(28,29,30,31)(32,33,34,35)(46,47)(48,49)(50,51)/rA:208cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;;;;;;;;;;;;;;;;;s50;s51;s52;s53;s54;s50;s51;s52;s53;s54;s31s32;s33s34;s35s36;s37s55;s38s56;s39s57;s40s58;s41s59;s42s65;s43s66;s44s67;w45;w46;w47;w48;w49;s45;s46;s47;s48;s49;s68;s37s69;s38s70;s39s71;s40s72;s41s73;s42s74;s43s75;s45s60;s46s61;s47s62;s48s63;s49s64;d37;d38;d39;d40;d41;d42;d43;d44;s44;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;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;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s81;s82;s82;s83;s83;s84;s84;s85;s85;s86;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s107;/rC:;-3.0104,3.7604,0;3.5,-1.866,0;7.2604,1.8944,0;9.1264,5.3944,0;5.366,9.1548,0;-.8675,.4975,0;.8675,.4975,0;-2.5129,2.8929,0;-2.5129,4.6279,0;4.3675,-1.3685,0;2.6325,-1.3685,0;6.7629,2.7619,0;6.7629,1.0269,0;8.6289,6.2619,0;8.6289,4.5269,0;4.4985,8.6573,0;6.2335,8.6573,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5077,2.8929,0;-1.5077,4.6279,0;4.3675,-.3633,0;2.6325,-.3633,0;5.7577,2.7619,0;5.7577,1.0269,0;7.6237,6.2619,0;7.6237,4.5269,0;4.4985,7.6521,0;6.2335,7.6521,0;0,2.0104,0;-1,3.7604,0;3.5,.1444,0;5.25,1.8944,0;7.116,5.3944,0;5.366,7.1444,0;-3.134,8.5283,0;-1.2679,7.0283,0;.2321,6.8944,0;.366,5.3944,0;1.866,5.2604,0;2,3.7604,0;3.5,3.8944,0;3.366,5.3944,0;-4,14.0283,0;-6.768,7.8944,0;-.634,12.3944,0;-5.134,4.5283,0;2.732,10.7604,0;-3.134,11.5283,0;-4.268,7.0283,0;.2321,9.8944,0;-2.634,5.3944,0;1.866,8.2604,0;-3.134,10.5283,0;-3.268,7.0283,0;.2321,8.8944,0;-1.634,5.3944,0;1.866,7.2604,0;-3.134,12.5283,0;-5.268,7.0283,0;.2321,10.8944,0;-3.634,5.3944,0;1.866,9.2604,0;0,3.7604,0;3.5,1.8944,0;5.366,5.3944,0;-3.134,9.5283,0;-2.268,7.0283,0;.2321,7.8944,0;-.634,5.3944,0;1.866,6.2604,0;1,3.7604,0;3.5,2.8944,0;4.366,5.3944,0;-4.866,13.5283,0;-6.268,8.7604,0;-1.5,11.8944,0;-4.634,3.6623,0;3.5981,10.2604,0;-4,15.0283,0;-7.768,7.8944,0;-.634,13.3944,0;-6.134,4.5283,0;2.732,11.7604,0;-4.134,9.5283,0;-2.268,8.0283,0;-.7679,7.8944,0;-.634,6.3944,0;.866,6.2604,0;1,4.7604,0;2.5,2.8944,0;4.366,4.3944,0;-3.134,13.5283,0;-6.268,7.0283,0;.2321,11.8944,0;-4.634,5.3944,0;1.866,10.2604,0;-4,8.0283,0;-.7679,6.1623,0;1.0981,6.3944,0;.866,4.5283,0;2.7321,4.7604,0;2.5,4.6264,0;2.634,4.3944,0;2.866,4.5283,0;2.866,6.2604,0;0,-.5,0;-3.5104,3.7604,0;3.5,-2.366,0;7.7604,1.8944,0;9.6264,5.3944,0;5.366,9.6548,0;-1.3001,.2469,0;1.3001,.2469,0;-2.7635,2.4602,0;-2.7635,5.0605,0;4.8002,-1.6192,0;2.1999,-1.6192,0;7.0135,3.1945,0;7.0135,.5942,0;8.8796,6.6945,0;8.8796,4.0942,0;4.0659,8.9079,0;6.6662,8.9079,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.259,2.4592,0;-1.259,5.0616,0;4.8012,-.1146,0;2.1988,-.1146,0;5.509,3.1956,0;5.509,.5931,0;7.375,6.6956,0;7.375,4.0931,0;4.0648,7.4034,0;6.6673,7.4034,0;-3.634,11.5283,0;-2.634,11.5283,0;-4.268,7.5283,0;-4.268,6.5283,0;-.2679,9.8944,0;.7321,9.8944,0;-2.634,4.8944,0;-2.634,5.8944,0;2.366,8.2604,0;1.366,8.2604,0;-2.634,10.5283,0;-3.634,10.5283,0;-3.268,6.5283,0;-3.268,7.5283,0;.7321,8.8944,0;-.2679,8.8944,0;-1.634,4.8944,0;-1.634,5.8944,0;2.366,7.2604,0;1.366,7.2604,0;-3.634,12.5283,0;-2.634,12.5283,0;-5.268,7.5283,0;-5.268,6.5283,0;-.2679,10.8944,0;.7321,10.8944,0;-3.634,4.8944,0;-3.634,5.8944,0;2.366,9.2604,0;1.366,9.2604,0;0,4.2604,0;3,1.8944,0;5.366,4.8944,0;-2.634,9.5283,0;-2.268,6.5283,0;.7321,7.8944,0;-.634,4.8944,0;2.366,6.2604,0;1,3.2604,0;4,2.8944,0;4.366,5.8944,0;-4.866,13.0283,0;-5.768,8.7604,0;-1.5,11.3944,0;-4.884,3.2293,0;3.5981,9.7604,0;-4.433,15.2783,0;-3.567,15.2783,0;-8.018,8.3274,0;-8.018,7.4614,0;-1.067,13.6444,0;-.201,13.6444,0;-6.384,4.0953,0;-6.384,4.9614,0;3.1651,12.0104,0;2.299,12.0104,0;-4.384,9.0953,0;-4.384,9.9614,0;-1.8349,8.2783,0;-1.018,8.3274,0;-1.06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DuplicatesCHEMBL5196527_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196527_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196527_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196527_s0_p0.sdf