CompChem-Database: details for selected entry

DB12199_s0_p7 (9943)

FormulaC43H68N13O10
MW927.09
InChIKeyXIEWFECSPPTVQN-FERYNBENNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms135
Number_Heavy_Atoms66
Number_Rings3
Number_Bonds137
Rotat_Bonds36
Unbranched_Chain4
Chiral_Centers8
ONatoms23
HB_Donor12
HB_Acceptor11
OpenEye_HB_Donors15
OpenEye_HB_Acceptors10
Lipinski_HB_Donors12
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-1.99
logP0.7518
PSA361.8
MR247.496
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-281.16648
PM7_Total_Energy_ev-11569.41668
PM7_Electronic_Energy_ev-172737.30803
PM7_Dipole_Debye43.73108
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.856
PM7_LUMO_Energy_ev-4.264
PM7_COSMO_Area_square_ang733.76
PM7_COSMO_Volue_cubic_ang1145.16
PM7_Electron_Affinity_ev4.264
PM7_Ionization_Energy_ev9.856
PM7_Energy_Gap_ev5.592
PM7_Global_Hardness_ev2.796
PM7_Global_Softness_ev0.35765379113018597
PM7_Chemical_Potential_ev-7.06
PM7_Electronigativity_ev7.06
PM7_Back_Donation_Energy_ev-0.699
PM7_Electrophilicity_ev8.91337625178827
OPENEYE_Name(2~{R})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[2-(methylammonio)acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESc1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)[O-])C)Cc3c[nH]cn3)C(C)CC)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C[NH2+]C)O
Canonical_SMILESC[NH2+]CC(=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)N1CCC[C@H]1C(=O)N[C@@H](C(=O)O)C)Cc1nc[nH]c1)[C@H](CC)C)Cc1ccc(cc1)O)C(C)C)CCCNC(=[NH2])N
InChI1/C43H67N13O10/c1-7-24(4)35(40(63)53-31(19-27-20-47-22-49-27)41(64)56-17-9-11-32(56)38(61)50-25(5)42(65)66)55-37(60)30(18-26-12-14-28(57)15-13-26)52-39(62)34(23(2)3)54-36(59)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,62)(H,53,63)(H,54,59)(H,55,60)(H,65,66)(H4,44,45,48)/p+1/fC43H68N13O10/h46-48,50-55H,44-45H2/q+1
InChI_3D1S/C43H68N13O10/c1-7-24(4)35(40(63)53-31(19-27-20-47-22-49-27)41(64)56-17-9-11-32(56)38(61)50-25(5)42(65)66)55-37(60)30(18-26-12-14-28(57)15-13-26)52-39(62)34(23(2)3)54-36(59)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,48,57H,7-11,16-19,21,44-45H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,62)(H,53,63)(H,54,59)(H,55,60)(H,65,66)/p+1/t24-,25+,29-,30-,31-,32-,34-,35-/m0/s1
AuxInfo1/1/N:23,25,26,27,24,28,32,33,19,34,20,1,2,3,4,35,21,29,30,9,31,7,42,43,41,5,8,6,39,38,36,22,12,40,37,15,14,10,16,13,11,17,18,45,48,56,44,55,47,49,51,53,50,54,52,46,65,59,62,61,57,63,60,58,64,66/E:(2,3)(12,13)(14,15)(44,45)(65,66)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNNN+OOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;;;;;;;;;;;s19;s19;s10s20;;;;;;;s5;s8;s12;s23;;s33;s33;s11s30;s13;s14s29;s15s34;s16;s17s24;s25s26s40;s27s32s37;s7s9;d18;s11s21s22;d7s8;s18;s10s41;s13s36;s12s39;s14s37;s16s38;s15s40;s18s35;s28s31;d10;d11;d12;d13;d14;d15;d16;d17;s6;s17;s1;s2;s3;s4;s7;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s45;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s65;s44;s45;s56;s9;/rC:-3.0474,1.9301,0;-1.6451,.9084,0;-2.4555,2.7425,0;-1.0532,1.7208,0;-2.6392,1.0171,0;-1.4554,2.642,0;1.3131,.9519,0;;-.3065,.9519,0;.0335,-3.2423,0;-1.7666,-2.4247,0;-9.6226,-.987,0;-2.9,-1.4331,0;-4.4058,-1.4076,0;-7.045,-.3905,0;-5.5393,-.416,0;2.3463,-2.6234,0;-8.4242,4.2818,0;-.8916,-5.6378,0;.0245,-5.233,0;-1.5566,-4.891,0;-.075,-4.2364,0;-3.3234,-5.4107,0;2.562,-4.0211,0;-6.7453,-2.2989,0;-5.8568,-3.3992,0;-4.1061,-3.3161,0;-12.6058,-.6695,0;-3.2281,.2089,0;-.5889,-.8082,0;-10.617,-.8812,0;-3.2176,-4.4163,0;-7.8277,1.7041,0;-7.9335,.7098,0;-7.7218,2.6985,0;-1.1777,-1.6165,0;-3.0059,-2.4275,0;-3.8169,-.5994,0;-8.0394,-.2846,0;-5.6451,-1.4104,0;1.7553,-3.4301,0;-5.751,-2.4048,0;-3.1117,-3.4219,0;.5007,1.5426,0;-8.3184,5.2762,0;-1.0569,-4.0244,0;1.0014,0,0;-9.3383,3.8762,0;.9486,-2.8392,0;-1.986,-1.0276,0;-9.0338,-.1788,0;-4.0003,-2.3217,0;-4.6252,-.0105,0;-6.6395,-1.3046,0;-7.616,3.6929,0;-11.6114,-.7753,0;-.7732,-2.6514,0;-2.761,-2.3189,0;-9.2171,-1.9011,0;-3.7083,-.8443,0;-5.4002,-1.3017,0;-6.4562,.4178,0;-6.3475,.1728,0;3.3404,-2.7318,0;-.8665,3.4502,0;1.9431,-1.7083,0;-3.5447,1.9823,0;-1.443,.451,0;-2.6596,3.1989,0;-.5562,1.6664,0;1.7888,1.1058,0;-.6432,-6.0717,0;-1.2974,-5.9298,0;.514,-5.1313,0;.1773,-5.7091,0;-1.8924,-5.2614,0;-1.9607,-4.5965,0;.425,-4.2387,0;-3.8206,-5.3577,0;-2.8262,-5.4636,0;-3.3764,-5.9079,0;2.8575,-3.6177,0;2.2665,-4.4244,0;2.9654,-4.3165,0;-6.6924,-1.8017,0;-6.7983,-2.7961,0;-7.2425,-2.246,0;-6.354,-3.3462,0;-5.3596,-3.4521,0;-5.9097,-3.8964,0;-4.0532,-2.8189,0;-4.159,-3.8132,0;-4.6033,-3.2631,0;-12.6587,-1.1667,0;-12.5529,-.1723,0;-13.103,-.6165,0;-2.824,-.0855,0;-3.6322,.5033,0;-.1847,-1.1027,0;-.993,-.5138,0;-10.6699,-1.3784,0;-10.5641,-.384,0;-2.7204,-4.4692,0;-3.7148,-4.3634,0;-8.3249,1.7571,0;-7.3305,1.6512,0;-8.4307,.7627,0;-7.4364,.6568,0;-8.219,2.7515,0;-7.2247,2.6456,0;-.7736,-1.9109,0;-2.5087,-2.4804,0;-3.4128,-.8938,0;-8.0923,-.7818,0;-5.1479,-1.4633,0;1.4598,-3.8335,0;-5.2538,-2.4577,0;-2.6145,-3.4748,0;-7.8613,5.4789,0;-9.7424,4.1707,0;-9.3912,3.3791,0;1.0028,-2.3421,0;-1.933,-.5304,0;-9.2365,.2783,0;-4.2947,-2.7258,0;-4.5722,.4867,0;-6.9339,-1.7087,0;-7.159,3.8957,0;-11.5585,-.2781,0;-1.0693,3.9073,0;.4999,2.0426,0;-8.7225,5.5706,0;-11.6643,-1.2725,0;-.7821,1.1062,0;
DuplicatesDB12199_s0_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12199_s0_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12199_s0_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12199_s0_p7.sdf