CompChem-Database: details for selected entry

DB00403 (399)

FormulaC58H73N13O21S2
MW1352.41
InChIKeyYRALAIOMGQZKOW-VREUPPFANA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms167
Number_Heavy_Atoms94
Number_Rings5
Number_Bonds171
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers10
ONatoms34
HB_Donor17
HB_Acceptor20
OpenEye_HB_Donors19
OpenEye_HB_Acceptors17
Lipinski_HB_Donors17
Lipinski_HB_Acceptors34
Lipinski_Violations3
XLogP30
XLogP-6.3
logP1.813
PSA585.08
MR332.248
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-876.75339
PM7_Total_Energy_ev-17090.74216
PM7_Electronic_Energy_ev-260634.82148
PM7_Dipole_Debye11.36762
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.507
PM7_LUMO_Energy_ev-1.284
PM7_COSMO_Area_square_ang1043.03
PM7_COSMO_Volue_cubic_ang1589.53
PM7_Electron_Affinity_ev1.284
PM7_Ionization_Energy_ev8.507
PM7_Energy_Gap_ev7.223
PM7_Global_Hardness_ev3.6115
PM7_Global_Softness_ev0.2768932576491762
PM7_Chemical_Potential_ev-4.8955
PM7_Electronigativity_ev4.8955
PM7_Back_Donation_Energy_ev-0.902875
PM7_Electrophilicity_ev3.31800086529143
OPENEYE_Name(3~{S})-4-[[(1~{S})-2-[[(1~{S},2~{R})-1-[[2-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-1-[(4-sulfooxyphenyl)methyl]ethyl]amino]-3-[[(2~{S})-5-amino-5-oxo-2-[[(2~{S})-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxo-butanoic acid
SMILESc1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(Cc4ccc(cc4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5
Canonical_SMILESCSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CCC(=O)N)CC(=O)O)Cc1ccc(cc1)OS(=O)(=O)O
InChI1/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/f/h62-71,76,78,89H,59-60H2
InChI_3D1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1
AuxInfo1/1/N:38,39,1,3,4,2,5,7,8,6,11,9,10,12,13,47,36,43,35,48,49,40,41,42,45,46,14,44,58,16,17,18,20,15,19,37,56,57,50,52,53,54,55,23,21,24,33,34,51,25,22,31,32,28,29,30,27,26,61,62,59,64,60,65,63,71,66,68,69,70,67,90,74,72,75,84,88,85,89,76,73,82,83,79,80,81,78,77,86,87,91,92,93,94/E:(4,5)(8,9)(12,13)(14,15)(76,77)(78,79)(89,90,91)/F:38,39,1,3,4,2,5,7,8,6,11,9,10,12,13,47,36,43,35,48,49,40,41,42,45,46,14,44,58,16,17,18,20,15,19,37,56,57,50,52,53,54,55,23,21,24,33,34,51,25,22,31,32,28,29,30,27,26,61,62,59,64,60,65,63,71,66,68,69,70,67,90,74,72,75,88,84,89,85,76,73,82,83,79,80,81,78,77,91,86,87,92,93,94/E:(4,5)(8,9)(12,13)(14,15)(90,91)/CRV:94.6/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;;;;;;;;;;;;;;;s21;s35;s22s36;;;s16;s17;s18;s23;s24;s33;s34;s43;;s48;s25s40;s26;s27s41;s28s42;s29s45;s30s46;s31s47;s32s48;s38s51;s14s19;s21s37;s23;s25;s22s56;s26s44;s24s53;s29s50;s27s51;s30s52;s31s55;s32s54;s28s57;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;d31;d32;d33;d34;;;s33;s34;s58;;s20;s39s49;d86d87s91s92;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s35;s35;s36;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s61;s62;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s88;s89;s90;s91;/rC:14.5265,.5181,0;;13.7853,1.1894,0;14.3214,-.4607,0;0,1.0058,0;.868,-.4978,0;12.8293,.8788,0;13.3654,-.7713,0;1.2197,-7.4865,0;.6836,-5.8364,0;.868,1.5138,0;2.1757,-7.1759,0;1.6396,-5.5258,0;3.2858,.5023,0;1.736,-.0012,0;12.6145,-.1031,0;.4785,-6.8151,0;2.6938,-.3125,0;1.736,1.0058,0;2.3905,-6.194,0;-8.6988,-11.1297,0;-7.4092,-9.2367,0;-7.1771,-5.0964,0;1.6176,-1.8544,0;11.0213,-1.6721,0;-.4925,-3.4505,0;-1.8038,-5.4537,0;4.2628,-1.9057,0;9.0182,-.3608,0;-2.6539,-7.6919,0;-5.2991,-7.6406,0;6.9081,-1.9569,0;7.4492,1.2324,0;-2.987,-9.903,0;-9.5656,-10.6311,0;-9.3563,-9.6517,0;-8.3603,-9.5457,0;-3.3458,-4.3774,0;7.1929,-6.0702,0;11.6634,-.412,0;-1.1859,-7.3558,0;3.0028,-1.2636,0;-6.8681,-6.0475,0;.6665,-2.1634,0;7.7581,.2813,0;-3.296,-8.9519,0;-6.5592,-6.9985,0;6.266,-3.2169,0;6.5749,-4.168,0;10.7124,-.721,0;-1.4436,-3.7595,0;-1.4948,-6.4048,0;3.3117,-2.2146,0;8.0671,-.6698,0;-3.6049,-8.0008,0;-6.2502,-7.9496,0;5.957,-2.2659,0;-2.3947,-4.0685,0;2.6938,1.3169,0;-7.9524,-10.4637,0;-6.5079,-4.3533,0;10.3522,-2.4152,0;-7.2013,-8.2586,0;-.2846,-2.4724,0;2.3607,-2.5236,0;9.7613,-1.03,0;-1.1346,-4.7106,0;-2.4459,-6.7137,0;-4.556,-8.3098,0;7.116,-.9788,0;5.0059,-2.5748,0;-8.5958,-12.1244,0;-6.6661,-9.9059,0;-8.1553,-4.8884,0;1.8255,-.8763,0;11.9995,-1.88,0;.2506,-4.1197,0;-2.782,-5.2457,0;4.4708,-.9275,0;9.2261,.6173,0;-1.9108,-8.361,0;-5.0912,-6.6625,0;7.6512,-2.6261,0;6.471,1.4403,0;-3.6562,-10.6461,0;4.1289,-7.0656,0;5.4672,-5.5793,0;8.1183,1.9755,0;-2.0089,-10.1109,0;-2.7037,-3.1174,0;5.5411,-6.9916,0;4.0549,-5.6533,0;6.8839,-5.1191,0;4.798,-6.3224,0;15.0021,.6726,0;-.4327,-.2506,0;13.89,1.6783,0;14.6934,-.7947,0;-.4337,1.2545,0;.8677,-.9978,0;12.4588,1.2145,0;13.2629,-1.2606,0;1.115,-7.9754,0;.3116,-5.5023,0;.868,2.0138,0;2.5463,-7.5116,0;1.7422,-5.0364,0;3.7858,.5023,0;-10.0411,-10.4764,0;-9.7686,-11.088,0;-9.3565,-9.1517,0;-9.8535,-9.5993,0;-8.4646,-9.0567,0;-3.5002,-3.9019,0;-3.1913,-4.853,0;-3.8213,-4.5319,0;7.6684,-5.9157,0;6.7173,-6.2246,0;7.3474,-6.5457,0;11.5089,.0635,0;11.8179,-.8876,0;-1.6614,-7.5103,0;-1.0314,-7.8314,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-6.3926,-5.893,0;-7.3437,-6.2019,0;.512,-1.6879,0;.821,-2.639,0;7.2826,.1268,0;8.2337,.4358,0;-2.8204,-8.7974,0;-3.7715,-9.1064,0;-7.0347,-7.153,0;-6.0836,-6.844,0;6.7415,-3.0625,0;5.7904,-3.3714,0;7.0505,-4.0135,0;6.0994,-4.3225,0;10.5579,-.2455,0;-1.5981,-3.284,0;-1.0193,-6.2503,0;3.4662,-2.6902,0;8.2216,-1.1453,0;-3.7594,-7.5253,0;-6.0957,-8.4251,0;5.8025,-1.7903,0;-2.2402,-4.544,0;2.8483,1.7924,0;-7.4636,-10.569,0;-6.6624,-3.8777,0;-6.0189,-4.4573,0;9.8631,-2.3112,0;10.5066,-2.8907,0;-7.5728,-7.924,0;-.6561,-2.1378,0;2.2567,-3.0127,0;9.6573,-1.5191,0;-.6456,-4.8145,0;-2.8175,-6.3791,0;-4.66,-8.7989,0;6.7445,-.6442,0;4.9019,-3.0639,0;7.9638,2.451,0;-1.6743,-9.7394,0;-3.1927,-3.0134,0;5.4372,-7.4807,0;
DuplicatesDB00403
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00403.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00403.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00403.sdf