CompChem-Database: details for selected entry

CHEMBL5195752_s0_p0 (2538484)

FormulaC63H83N19O8
MW1234.47
InChIKeyXQKZSFSLOAHCNC-OKBRKMRFNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms173
Number_Heavy_Atoms90
Number_Rings6
Number_Bonds178
Rotat_Bonds46
Unbranched_Chain4
Chiral_Centers7
ONatoms27
HB_Donor16
HB_Acceptor8
OpenEye_HB_Donors25
OpenEye_HB_Acceptors12
Lipinski_HB_Donors20
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-1.45
logP8.3573
PSA485.52
MR345.613
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-200.7153
PM7_Total_Energy_ev-14759.06934
PM7_Electronic_Energy_ev-254029.13809
PM7_Dipole_Debye6.7292
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.7
PM7_LUMO_Energy_ev-0.84
PM7_COSMO_Area_square_ang971.02
PM7_COSMO_Volue_cubic_ang1501.14
PM7_Electron_Affinity_ev0.84
PM7_Ionization_Energy_ev8.7
PM7_Energy_Gap_ev7.86
PM7_Global_Hardness_ev3.93
PM7_Global_Softness_ev0.2544529262086514
PM7_Chemical_Potential_ev-4.77
PM7_Electronigativity_ev4.77
PM7_Back_Donation_Energy_ev-0.9825
PM7_Electrophilicity_ev2.894770992366412
OPENEYE_Name(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]-3-(2-naphthyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-5-guanidino-pentanoic acid
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)CCCNC(=N)N)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(=O)N[C@H](C(=O)O)CCCNC(=N)N)Cc1ccc2c(c1)cccc2)Cc1ccc2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)Cc1ccc2c(c1)cccc2)CCCNC(=N)N
InChI1/C63H83N19O8/c64-46(17-7-27-73-60(65)66)53(83)80-50(34-37-21-24-40-11-1-4-14-43(40)31-37)56(86)78-47(18-8-28-74-61(67)68)54(84)77-48(19-9-29-75-62(69)70)55(85)81-52(36-39-23-26-42-13-3-6-16-45(42)33-39)58(88)82-51(35-38-22-25-41-12-2-5-15-44(41)32-38)57(87)79-49(59(89)90)20-10-30-76-63(71)72/h1-6,11-16,21-26,31-33,46-52H,7-10,17-20,27-30,34-36,64H2,(H,77,84)(H,78,86)(H,79,87)(H,80,83)(H,81,85)(H,82,88)(H,89,90)(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)/f/h65,67,69,71,73-82,89H,66,68,70,72H2
InChI_3D1S/C63H83N19O8/c64-46(17-7-27-73-60(65)66)53(83)80-50(34-37-21-24-40-11-1-4-14-43(40)31-37)56(86)78-47(18-8-28-74-61(67)68)54(84)77-48(19-9-29-75-62(69)70)55(85)81-52(36-39-23-26-42-13-3-6-16-45(42)33-39)58(88)82-51(35-38-22-25-41-12-2-5-15-44(41)32-38)57(87)79-49(59(89)90)20-10-30-76-63(71)72/h1-6,11-16,21-26,31-33,46-52H,7-10,17-20,27-30,34-36,64H2,(H,77,84)(H,78,86)(H,79,87)(H,80,83)(H,81,85)(H,82,88)(H,89,90)(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)/t46-,47-,48-,49-,50-,51-,52-/m0/s1
AuxInfo1/1/N:1,3,2,4,6,5,45,47,46,48,7,9,8,10,12,11,49,51,50,52,16,18,17,13,15,14,53,55,54,56,19,21,20,42,44,43,28,30,29,22,24,23,25,27,26,59,61,60,63,57,62,58,33,35,34,31,36,32,37,38,40,39,41,72,64,68,66,70,65,69,67,71,79,81,80,82,76,75,78,73,74,77,85,87,86,83,88,84,89,90/E:(65,66)(67,68)(69,70)(71,72)(89,90)/F:1,3,2,4,6,5,45,47,46,48,7,9,8,10,12,11,49,51,50,52,16,18,17,13,15,14,53,55,54,56,19,21,20,42,44,43,28,30,29,22,24,23,25,27,26,59,61,60,63,57,62,58,33,35,34,31,36,32,37,38,40,39,41,72,64,68,66,70,65,69,67,71,79,81,80,82,76,75,78,73,74,77,85,87,86,83,88,84,90,89/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;;;;d13;d14;d15;;;;d7s13;d8s14;d9s15;d10s19s22;d11s20s23;d12s21s24;s16d19;s17d20;s18d21;;;;;;;;;;;;s28;s29;s30;;;;;s45;s46;s47;s48;s45;s46;s47;s48;s31s42;s32s43;s33s49;s34s50;s35s51;s36s44;s37s52;w38;w39;w40;w41;s38;s39;s40;s41;s59;s33s57;s34s58;s31s61;s35s60;s32s62;s36s63;s38s53;s39s54;s40s55;s41s56;d31;d32;d33;d34;d35;d36;d37;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s90;/rC:;12.0623,.194,0;15.6447,-3.7761,0;0,1.0057,0;11.1911,.6963,0;15.6447,-4.7818,0;.8679,-.4978,0;12.06,-.8066,0;14.7768,-3.2783,0;.8679,1.5135,0;10.3176,.1981,0;14.7768,-5.2896,0;2.6038,-.4989,0;11.1938,-2.3109,0;13.0409,-3.2772,0;3.4748,.0022,0;10.3246,-2.8151,0;12.1699,-3.7783,0;2.6012,1.5124,0;9.4527,-1.304,0;13.0435,-5.2885,0;1.7371,0,0;11.1946,-1.3109,0;13.9076,-3.7761,0;1.7358,1.0057,0;10.324,-.8074,0;13.9089,-4.7818,0;3.4735,1.0079,0;9.454,-2.3116,0;12.1712,-4.784,0;5.3399,-.2236,0;8.9392,-4.9188,0;5.7052,2.1425,0;6.7069,-4.0534,0;5.8406,-2.8216,0;9.5735,-6.2847,0;7.842,-8.2851,0;10.0344,5.6436,0;2.3777,-7.5546,0;1.0106,-3.4569,0;11.7089,-11.2482,0;4.3394,1.5081,0;7.9387,-3.187,0;11.3053,-5.2842,0;8.3029,3.6432,0;4.1092,-5.5541,0;3.6085,-2.9562,0;9.7084,-9.5167,0;7.437,3.1429,0;4.9751,-5.0539,0;4.4744,-2.4559,0;9.2082,-8.6508,0;9.1688,4.1434,0;3.2434,-6.0543,0;2.7427,-3.4564,0;10.2086,-10.3826,0;4.8396,.6422,0;8.439,-4.0529,0;6.5711,2.6427,0;5.841,-4.5536,0;5.3403,-1.9557,0;10.4394,-5.7844,0;8.7079,-7.7849,0;10.9003,6.1439,0;1.5118,-8.0548,0;.1447,-3.9571,0;12.2086,-10.382,0;9.1683,6.1434,0;3.2439,-8.0543,0;1.0103,-2.4569,0;12.2091,-12.1141,0;6.0709,3.5086,0;5.7055,1.1425,0;7.5731,-4.5532,0;4.8401,-1.0898,0;5.3408,-3.6877,0;9.9392,-4.9186,0;9.5738,-7.2847,0;10.0347,4.6436,0;2.3775,-6.5546,0;1.8768,-3.9566,0;10.7089,-11.2485,0;6.3399,-.2234,0;8.4394,-5.785,0;4.8391,2.6422,0;6.7066,-3.0534,0;6.8406,-2.8213,0;8.7074,-5.7849,0;6.9759,-7.7854,0;7.8423,-9.2851,0;-.4327,-.2506,0;12.4955,.4436,0;16.0774,-3.5255,0;-.4337,1.2544,0;11.1923,1.1963,0;16.0785,-5.0305,0;.8677,-.9978,0;12.4932,-1.0562,0;14.777,-2.7783,0;.8679,2.0135,0;9.8845,.4479,0;14.7768,-5.7896,0;2.6037,-.9989,0;11.627,-2.5606,0;13.041,-2.7772,0;3.9078,-.2479,0;10.325,-3.3151,0;11.7369,-3.5282,0;2.5999,2.0124,0;9.0203,-1.053,0;13.0449,-5.7885,0;4.0893,1.9411,0;4.7723,1.7583,0;7.5058,-3.4372,0;7.6886,-2.7541,0;11.5554,-5.7172,0;11.0552,-4.8513,0;8.0528,4.0761,0;8.553,3.2102,0;4.3594,-5.9871,0;3.8591,-5.1212,0;3.8587,-3.3891,0;3.3584,-2.5232,0;10.1413,-9.2666,0;9.2754,-9.7668,0;7.6871,2.71,0;7.1869,3.5759,0;5.2253,-5.4868,0;4.725,-4.6209,0;4.2243,-2.023,0;4.7246,-2.8889,0;8.7752,-8.9009,0;9.6411,-8.4007,0;8.9187,4.5764,0;9.4189,3.7105,0;3.4935,-6.4873,0;2.9932,-5.6214,0;2.4925,-3.0235,0;2.9928,-3.8893,0;10.6416,-10.1325,0;9.7757,-10.6327,0;4.4067,.3921,0;8.8719,-3.8028,0;6.8213,2.2098,0;6.0911,-4.9866,0;5.7733,-1.7056,0;10.6896,-6.2174,0;8.4578,-7.352,0;11.3334,5.894,0;1.512,-8.5548,0;.1448,-4.4571,0;11.9585,-9.9491,0;9.1681,6.6434,0;8.7353,5.8933,0;3.244,-8.5543,0;3.6768,-7.8042,0;.5773,-2.207,0;1.4433,-2.2067,0;12.7091,-12.114,0;11.9592,-12.5472,0;6.3208,3.9417,0;5.5709,3.5085,0;6.1386,.8926,0;7.5732,-5.0532,0;4.3401,-1.0899,0;4.8408,-3.6879,0;10.1891,-4.4855,0;10.0069,-7.5346,0;10.4678,4.3938,0;1.9444,-6.3047,0;1.8769,-4.4566,0;10.459,-11.6816,0;7.4094,-9.5353,0;
DuplicatesCHEMBL5195752_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195752_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195752_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195752_s0_p0.sdf