CompChem-Database: details for selected entry

DB06549_p0 (5914)

FormulaC49H75N15O12S
MW1098.29
InChIKeyIDXCXSCCZNCXCL-HFXCKTFDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms77
Number_Rings5
Number_Bonds156
Rotat_Bonds39
Unbranched_Chain4
Chiral_Centers9
ONatoms27
HB_Donor13
HB_Acceptor11
OpenEye_HB_Donors18
OpenEye_HB_Acceptors14
Lipinski_HB_Donors13
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-9.93
logP0.7956
PSA459.41
MR292.625
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-422.98351
PM7_Total_Energy_ev-13545.29371
PM7_Electronic_Energy_ev-205765.13948
PM7_Dipole_Debye7.73102
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.507
PM7_LUMO_Energy_ev-0.106
PM7_COSMO_Area_square_ang932.08
PM7_COSMO_Volue_cubic_ang1355.4
PM7_Electron_Affinity_ev0.106
PM7_Ionization_Energy_ev8.507
PM7_Energy_Gap_ev8.401
PM7_Global_Hardness_ev4.2005
PM7_Global_Softness_ev0.23806689679800025
PM7_Chemical_Potential_ev-4.3065
PM7_Electronigativity_ev4.3065
PM7_Back_Donation_Energy_ev-1.050125
PM7_Electrophilicity_ev2.207587459826211
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S},4~{R})-1-[(2~{S})-1-[(2~{S})-2-amino-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propyl]amino]-5-guanidino-pentanoic acid
SMILESc1cc(sc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(Cc3ccc(cc3)OC)CNC(C(=O)O)CCCN=C(N)N)CO)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N)O
Canonical_SMILESCOc1ccc(cc1)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)N)O)CO)CN[C@H](C(=O)O)CCCN=C(N)N
InChI1/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/f/h58-61,74H,51-54H2
InChI_3D1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/t29-,30+,33-,34-,35-,36-,37-,38-,39-/m0/s1
AuxInfo1/1/N:33,37,38,22,21,1,6,39,40,24,23,2,3,4,5,41,42,27,26,7,34,25,35,43,36,28,44,8,49,32,9,10,45,48,47,46,31,29,30,16,17,12,13,14,15,11,18,19,20,59,55,56,57,58,50,51,64,60,61,63,62,54,53,52,75,74,70,71,66,67,68,69,65,72,73,76,77/E:(12,13)(14,15)(51,52)(53,54)(74,75)/F:33,37,38,22,21,1,6,39,40,24,23,2,3,4,5,41,42,27,26,7,34,25,35,43,36,28,44,8,49,32,9,10,45,48,47,46,31,29,30,16,17,12,13,14,15,11,18,19,20,59,55,56,57,58,50,51,64,60,61,63,62,54,53,52,75,74,70,71,66,67,68,69,65,73,72,76,77/E:(12,13)(14,15)(51,52)(53,54)/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;;;;;;;;;;;;s21;s22;;s21;s22;;s11s23;s12s25;s13s24;s25s28;;s8;s10;s16;;;s37;s38;s37;s38;;;s14s39;s15s44;s17s35;s18s40;s34s43;d19s41;d20s42;s11s28s30;s14s26s29;s15s27s31;s19;s19;s20;s20;s45;s12s36;s13s49;s17s46;s16s47;s43s48;d11;d12;d13;d14;d15;d16;d17;d18;s18;s32;s44;s9s33;s7s10;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s61;s62;s63;s64;s73;s74;s75;/rC:1.7138,9.3938,0;9.7505,13.4601,0;8.3453,12.4424,0;9.1609,14.2742,0;7.7557,13.2566,0;2.7098,9.2888,0;1.3092,8.4794,0;9.3397,12.5483,0;8.1605,14.1766,0;2.92,8.3095,0;1.8142,1.8173,0;3.8104,3.5378,0;9.8059,9.3473,0;.4981,3.2926,0;8.4756,7.8848,0;4.0333,6.1741,0;6.3474,6.7879,0;13.6753,9.5147,0;-4.7011,5.2847,0;13.0785,13.9769,0;;11.8021,7.732,0;1.0015,0,0;11.6979,8.7281,0;4.3566,2.3177,0;-.3065,.9518,0;10.8874,7.3281,0;3.4054,1.004,0;1.3133,.9518,0;3.4046,2.6238,0;10.7188,8.9391,0;4.3571,1.3162,0;7.9821,15.8994,0;9.9263,11.7384,0;4.5195,7.5995,0;3.6275,5.2601,0;-2.1022,4.7886,0;12.4746,11.401,0;-1.2355,4.2899,0;12.5776,10.4064,0;-2.969,5.2873,0;12.3716,12.3957,0;11.0994,10.1186,0;7.6641,6.0568,0;-.3687,3.7913,0;8.0698,6.9708,0;5.4335,7.1937,0;12.6806,9.4117,0;10.5128,10.9285,0;-3.8358,5.786,0;12.2686,13.3904,0;2.8142,1.8162,0;.5008,1.5426,0;10.2158,8.0696,0;-5.5679,5.7833,0;-4.6996,4.2847,0;12.9755,14.9716,0;13.9914,13.5688,0;.13,4.6581,0;3.2218,4.3462,0;9.7029,10.3419,0;7.1558,7.3766,0;5.0277,6.2797,0;11.6859,9.3087,0;1.3151,2.6838,0;4.8048,3.6434,0;8.996,8.7607,0;1.3634,3.7939,0;7.8869,8.6932,0;3.4446,6.9825,0;6.453,5.7935,0;14.2618,8.7048,0;14.0834,10.4276,0;4.7244,-.3948,0;7.2583,5.1429,0;7.574,14.9865,0;2.0501,7.8072,0;1.4634,9.8266,0;10.2479,13.5109,0;8.1419,11.9857,0;9.3663,14.7301,0;7.2585,13.2036,0;3.044,9.6607,0;.82,8.3758,0;.0518,-.4973,0;-.4893,-.1031,0;12.2914,7.8353,0;11.9556,7.2561,0;1.4904,-.1047,0;.9488,-.4972,0;11.7512,9.2252,0;12.1979,8.7274,0;4.8539,2.2661,0;4.4595,2.807,0;-.7634,.7487,0;-.5571,1.3845,0;11.1369,6.8948,0;10.4832,7.0338,0;2.9728,.7533,0;3.6098,.5477,0;1.7697,.7476,0;2.9719,2.8742,0;10.8744,9.4143,0;4.8542,1.3691,0;8.4386,15.6953,0;7.5257,16.1035,0;8.1862,16.3559,0;9.5213,11.4451,0;10.3312,12.0317,0;4.7224,8.0564,0;4.3166,7.1425,0;4.0845,5.0573,0;3.1705,5.463,0;-1.8529,5.222,0;-2.3516,4.3552,0;11.9772,11.3495,0;12.9719,11.4525,0;-1.4848,3.8566,0;-.9861,4.7233,0;13.0749,10.4579,0;12.0802,10.3548,0;-2.7197,5.7207,0;-3.2184,4.8539,0;11.8742,12.3442,0;12.8689,12.4472,0;11.5043,10.4119,0;10.6944,9.8253,0;8.121,5.8539,0;7.2071,6.2597,0;-.618,3.3579,0;8.5268,6.7679,0;5.6364,7.6507,0;12.7321,8.9143,0;10.9178,11.2218,0;-5.5686,6.2833,0;-6.0005,5.5327,0;-5.1322,4.034,0;-4.2662,4.0353,0;12.519,15.1757,0;13.3804,15.2649,0;14.3964,13.8621,0;14.0429,13.0715,0;-.1206,5.0907,0;.63,4.6588,0;2.7246,4.2934,0;9.2464,10.546,0;7.103,7.8738,0;5.322,5.8755,0;11.4818,8.8522,0;14.5807,10.4791,0;5.2003,-.5483,0;7.5526,4.7387,0;
DuplicatesDB06549_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06549_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06549_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06549_p0.sdf