CompChem-Database: details for selected entry

DB16687_p0 (13072)

FormulaC46H72N10O15S
MW1037.19
InChIKeyVRNHFZYMPDKTBS-WDTVPSEENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms72
Number_Rings2
Number_Bonds145
Rotat_Bonds42
Unbranched_Chain4
Chiral_Centers10
ONatoms25
HB_Donor13
HB_Acceptor15
OpenEye_HB_Donors14
OpenEye_HB_Acceptors13
Lipinski_HB_Donors13
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP-3.1
logP0.9633
PSA419.49
MR264.818
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-711.5886
PM7_Total_Energy_ev-13095.91685
PM7_Electronic_Energy_ev-188210.49432
PM7_Dipole_Debye4.33738
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.428
PM7_LUMO_Energy_ev-0.146
PM7_COSMO_Area_square_ang893.01
PM7_COSMO_Volue_cubic_ang1265.06
PM7_Electron_Affinity_ev0.146
PM7_Ionization_Energy_ev8.428
PM7_Energy_Gap_ev8.282
PM7_Global_Hardness_ev4.141
PM7_Global_Softness_ev0.24148756339048538
PM7_Chemical_Potential_ev-4.287
PM7_Electronigativity_ev4.287
PM7_Back_Donation_Energy_ev-1.03525
PM7_Electrophilicity_ev2.219073774450616
OPENEYE_Name(3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{R})-2-aminopropanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1~{R})-1-carboxyethyl]amino]-4-oxo-butanoic acid
SMILESc1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)O)C)CC(=O)O)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(C)N)O
Canonical_SMILESCSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CC(=O)O)Cc1ccc(cc1)O)C)C(C)C)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](N)C)CO
InChI1/C46H72N10O15S/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71)/f/h48-55,59,70H
InChI_3D1S/C46H72N10O15S/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71)/t24-,25+,26-,29+,30+,31+,32+,33+,34+,36+/m1/s1
AuxInfo1/1/N:25,26,27,28,22,23,24,29,18,19,1,2,3,4,32,20,35,33,30,31,34,45,46,37,38,44,5,6,40,41,39,43,36,21,16,42,9,10,12,15,11,13,7,14,8,17,48,51,56,49,52,53,55,50,54,47,71,68,66,69,59,60,62,65,61,63,57,64,58,67,70,72/E:(1,2)(3,4)(11,12)(13,14)(59,60)(70,71)/F:25,26,27,28,22,23,24,29,18,19,1,2,3,4,32,20,35,33,30,31,34,45,46,37,38,44,5,6,40,41,39,43,36,21,16,42,9,10,12,15,11,13,7,14,8,17,48,51,56,49,52,53,55,50,54,47,71,68,69,66,59,60,62,65,61,63,57,64,58,70,67,72/E:(1,2)(3,4)(11,12)(13,14)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;s18;s18;s7s19;;;;;;;;;s5;s16;;;;s32;s8s34;s9s22;s10s23;s11s30;s12s32;s13s33;s14;s15s31;s17s24;s25s26s33;s27s28s42;s8s20s21;s37;s7s40;s9s36;s14s38;s10s39;s12s41;s13s42;s11s43;s15s44;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s6;s16;s17;s34;s29s35;s1;s2;s3;s4;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s68;s69;s70;s71;/rC:-5.8876,-3.5017,0;-4.386,-4.3708,0;-6.3911,-4.3717,0;-4.8895,-5.2408,0;-4.8876,-3.5057,0;-5.8947,-5.2457,0;1.8142,1.8173,0;.4981,3.2926,0;-.3713,5.5233,0;-2.1537,-1.7766,0;-3.3848,-.9092,0;2.4467,.4506,0;2.8102,-1.9158,0;.4438,-2.2793,0;-5.8839,-.0405,0;-4.8818,1.9584,0;-8.3848,-.9039,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.9942,5.8914,0;-.7873,-1.412,0;-7.3838,.095,0;5.1785,.1797,0;5.5431,-1.1867,0;1.6739,-4.1467,0;.3075,-4.5112,0;6.7795,2.946,0;-4.3867,-2.6402,0;-4.8828,.9584,0;4.1799,1.4487,0;3.8121,-.1848,0;-1.2355,4.2899,0;5.0464,1.9478,0;-.3687,3.7913,0;.1274,6.3901,0;-1.2882,-2.2775,0;-3.8858,-1.7747,0;3.3133,.9497,0;3.3112,-1.0503,0;1.3093,-2.7802,0;-4.8839,-.0416,0;-7.3848,-.905,0;4.6776,-.6858,0;.8084,-3.6457,0;.5008,1.5426,0;-.7394,6.8888,0;2.8142,1.8162,0;.13,4.6581,0;-.4227,-2.7784,0;-3.0203,-2.2756,0;2.4457,-.5494,0;1.8102,-1.9148,0;-3.8839,-.0427,0;-6.3848,-.906,0;1.3151,2.6838,0;1.3634,3.7939,0;-1.3713,5.5218,0;-2.1526,-.7766,0;-2.3848,-.9103,0;1.5812,.9515,0;3.3093,-2.7824,0;.4449,-1.2793,0;-6.383,.826,0;-4.0152,2.4575,0;-8.8839,-.0373,0;-6.3956,-6.1112,0;-5.7473,2.4593,0;-8.8858,-1.7694,0;-2.1022,4.7886,0;5.913,2.4469,0;-6.1365,-3.0681,0;-3.886,-4.3706,0;-6.8911,-4.3697,0;-4.6387,-5.6734,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.7448,5.458,0;1.2435,6.3248,0;1.4275,5.6421,0;-1.22,-1.1615,0;-.5368,-.9792,0;-.3545,-1.6625,0;-7.8838,.0956,0;-6.8838,.0945,0;-7.3832,.595,0;5.6113,-.0707,0;4.7458,.4302,0;5.429,.6125,0;5.7935,-.7539,0;5.2926,-1.6194,0;5.9758,-1.4371,0;1.4234,-4.5794,0;1.9244,-3.7139,0;2.1066,-4.3971,0;.7402,-4.7617,0;.057,-4.944,0;-.1253,-4.2608,0;6.53,3.3793,0;7.2128,3.1955,0;7.0291,2.5127,0;-3.9539,-2.8907,0;-4.8194,-2.3898,0;-4.3828,.9579,0;-5.3828,.9589,0;3.9303,1.882,0;4.4294,1.0155,0;3.3793,.0656,0;4.0626,.2479,0;-1.4848,3.8566,0;-.9861,4.7233,0;4.7969,2.3811,0;5.296,1.5145,0;-.618,3.3579,0;.3767,6.8235,0;-1.5387,-2.7102,0;-4.3185,-1.5243,0;3.5628,.5164,0;3.7439,-1.3008,0;1.7421,-3.0307,0;-4.8844,-.5416,0;-7.3854,-1.405,0;4.4271,-1.1185,0;.3757,-3.3953,0;-.7402,7.3888,0;-1.1721,6.6381,0;3.0647,2.249,0;.63,4.6588,0;-.4233,-3.2784,0;-3.0208,-2.7756,0;2.0124,-.7989,0;1.5607,-1.4815,0;-3.6335,.3901,0;-6.1353,-1.3393,0;-6.8956,-6.1107,0;-5.7467,2.9593,0;-9.3858,-1.7689,0;-2.5349,4.538,0;
DuplicatesDB16687_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16687_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16687_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16687_p0.sdf