CompChem-Database: details for selected entry

DB12778 (10559)

FormulaC58H74N6O31S3
MW1447.42
InChIKeyVXBNTHRZPJLRSS-AIZBMITPNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms172
Number_Heavy_Atoms98
Number_Rings8
Number_Bonds179
Rotat_Bonds43
Unbranched_Chain6
Chiral_Centers15
ONatoms37
HB_Donor15
HB_Acceptor23
OpenEye_HB_Donors15
OpenEye_HB_Acceptors26
Lipinski_HB_Donors15
Lipinski_HB_Acceptors37
Lipinski_Violations3
XLogP30
XLogP-5.24
logP1.5677
PSA599.73
MR328.557
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1247.29374
PM7_Total_Energy_ev-18925.67419
PM7_Electronic_Energy_ev-317760.38012
PM7_Dipole_Debye12.86187
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.007
PM7_LUMO_Energy_ev-1.89
PM7_COSMO_Area_square_ang1049.6
PM7_COSMO_Volue_cubic_ang1565.08
PM7_Electron_Affinity_ev1.89
PM7_Ionization_Energy_ev9.007
PM7_Energy_Gap_ev7.117
PM7_Global_Hardness_ev3.5585
PM7_Global_Softness_ev0.2810172825628776
PM7_Chemical_Potential_ev-5.4485
PM7_Electronigativity_ev5.4485
PM7_Back_Donation_Energy_ev-0.889625
PM7_Electrophilicity_ev4.171160917521427
OPENEYE_Name(2~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3-benzoyloxy-2-[(1~{R},2~{R},3~{S},5~{R})-3-[(2,4-dioxo-1~{H}-pyrimidine-6-carbonyl)amino]-5-[2-[[2-[2-[2-oxo-2-[(3,6,8-trisulfo-1-naphthyl)amino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-cyclohexoxy]-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3-cyclohexyl-propanoic acid
SMILESc1ccc(cc1)C(=O)OC2C(C(C(OC2OC3CC(CC(C3OC4C(C(C(C(O4)C)O)O)O)NC(=O)c5cc(=O)[nH]c(=O)[nH]5)C(=O)NCCNC(=O)COCCOCC(=O)Nc6cc(cc7c6c(cc(c7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)CO)O)OC(C(=O)O)CC8CCCCC8
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2C[C@@H](C[C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)c2cc(=O)[nH]c(=O)[nH]2)C(=O)NCCNC(=O)COCCOCC(=O)Nc2cc(cc3c2c(cc(c3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[C@@H]([C@H]([C@H]1O)O[C@H](C(=O)O)CC1CCCCC1)OC(=O)c1ccccc1
InChI1/C58H74N6O31S3/c1-27-45(69)47(71)48(72)56(90-27)95-49-35(62-53(74)36-23-41(66)64-58(78)63-36)19-31(20-37(49)92-57-51(94-55(77)29-10-6-3-7-11-29)50(46(70)39(24-65)93-57)91-38(54(75)76)16-28-8-4-2-5-9-28)52(73)60-13-12-59-42(67)25-88-14-15-89-26-43(68)61-34-21-32(96(79,80)81)17-30-18-33(97(82,83)84)22-40(44(30)34)98(85,86)87/h3,6-7,10-11,17-18,21-23,27-28,31,35,37-39,45-51,56-57,65,69-72H,2,4-5,8-9,12-16,19-20,24-26H2,1H3,(H,59,67)(H,60,73)(H,61,68)(H,62,74)(H,75,76)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H2,63,64,66,78)/f/h59-64,75,79,82,85H
InChI_3D1S/C58H74N6O31S3/c1-27-45(69)47(71)48(72)56(90-27)95-49-35(62-53(74)36-23-41(66)64-58(78)63-36)19-31(20-37(49)92-57-51(94-55(77)29-10-6-3-7-11-29)50(46(70)39(24-65)93-57)91-38(54(75)76)16-28-8-4-2-5-9-28)52(73)60-13-12-59-42(67)25-88-14-15-89-26-43(68)61-34-21-32(96(79,80)81)17-30-18-33(97(82,83)84)22-40(44(30)34)98(85,86)87/h3,6-7,10-11,17-18,21-23,27-28,31,35,37-39,45-51,56-57,65,69-72H,2,4-5,8-9,12-16,19-20,24-26H2,1H3,(H,59,67)(H,60,73)(H,61,68)(H,62,74)(H,75,76)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H2,63,64,66,78)/t27-,31+,35-,37+,38-,39+,45+,46-,47+,48-,49+,50-,51+,56-,57+/m0/s1
AuxInfo1/1/N:49,27,1,28,29,2,3,30,31,4,5,55,54,57,56,52,6,7,32,33,8,9,17,53,51,50,45,35,12,10,34,14,15,13,36,18,37,58,46,16,19,25,24,11,41,42,39,43,38,40,44,23,22,26,21,47,48,20,64,63,61,62,59,60,86,65,71,70,83,84,82,85,69,68,72,81,67,66,73,74,87,75,76,88,77,78,89,95,94,79,93,91,80,90,92,96,97,98/E:(4,5)(6,7)(8,9)(10,11)(75,76)(79,80,81)(82,83,84)(85,86,87)/F:49,27,1,28,29,2,3,30,31,4,5,55,54,57,56,52,6,7,32,33,8,9,17,53,51,50,45,35,12,10,34,14,15,13,36,18,37,58,46,16,19,25,24,11,41,42,39,43,38,40,44,23,22,26,21,47,48,20,64,63,61,62,59,60,86,65,71,70,83,84,82,85,69,68,81,72,67,66,87,73,74,88,75,76,89,77,78,95,94,79,93,91,80,90,92,96,97,98/E:(4,5)(6,7)(8,9)(10,11)(80,81)(83,84)(86,87)/CRV:96.6,97.6,98.6/rA:172cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6s7;s10;d4s5;s8d11;s6d8;d7s9;d9s11;;d17;s17;;s12;s18;;;;;;s27;s27;s28;s29;;;s23s32s33;s30s31;s32;s33;s36s37;;;s39;s40;s39;s40;s41;s42;s43;s44;s45;s24;s25;s35;s46;;s54;;s56;s26s52;s18s20;s19s20;s13s24;s22s36;s23s54;s25s55;d19;d20;d21;d22;d23;d24;d25;d26;;;;;;;s45s47;s46s48;s26;s39;s41;s42;s43;s53;;;;s21s44;s37s48;s38s47;s40s58;s50s56;s51s57;s14d73d74s87;s15d75d76s88;s16d77d78s89;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s59;s60;s61;s62;s63;s64;s81;s82;s83;s84;s85;s86;s87;s88;s89;/rC:-9.8217,.9413,0;-8.8367,1.114,0;-10.4682,1.7043,0;-8.4947,2.0592,0;-10.1262,2.6495,0;-.3522,19.8409,0;1.3811,19.8403,0;-1.2196,18.3272,0;2.2552,18.3304,0;.5159,19.3334,0;.5175,18.3277,0;-9.1377,2.8318,0;-.3516,17.8296,0;-1.2199,19.3329,0;2.2536,19.3361,0;1.3843,17.829,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-8.7975,3.7721,0;-.8675,1.5026,0;-2.9503,4.5797,0;-1.2177,15.5797,0;-1.218,8.5797,0;-10.1005,7.095,0;-13.9185,4.0828,0;-12.9335,3.9101,0;-14.2669,5.0201,0;-12.2904,4.6826,0;-13.6238,5.7927,0;-2.6047,2.6413,0;-3.9348,3.7553,0;-2.9503,3.5797,0;-12.6323,5.6278,0;-3.2501,1.8707,0;-4.5802,2.9847,0;-4.2412,2.0385,0;-4.5228,-2.4223,0;-7.2177,6.5933,0;-5.5093,-2.2582,0;-6.3545,7.0983,0;-3.883,-1.6537,0;-7.2177,5.5933,0;-5.8595,-1.316,0;-5.4825,6.5982,0;-4.2332,-.7115,0;-6.3457,5.0932,0;-7.3673,-2.2043,0;-1.2178,14.5797,0;-1.218,9.5797,0;-10.9094,5.935,0;-4.892,8.2456,0;-2.0842,6.0797,0;-2.0841,7.0797,0;-1.2179,12.5797,0;-1.2179,11.5797,0;-9.925,6.1106,0;.8674,1.5126,0;1.7348,0,0;-.3517,16.0796,0;-1.732,1.0001,0;-2.0842,5.0797,0;-2.0841,8.0797,0;.8674,-1.4976,0;2.6023,1.5026,0;-9.4418,4.5369,0;-.8704,2.5026,0;-3.8163,5.0798,0;-2.0837,16.0797,0;-.352,8.0796,0;-11.0408,7.4353,0;-2.5848,18.9625,0;-1.5903,20.6977,0;2.6189,20.7023,0;3.6198,18.9708,0;2.3845,16.8292,0;.3845,16.8288,0;-5.2232,-.5379,0;-5.4737,5.5931,0;-9.3357,7.7393,0;-3.0021,-3.2884,0;-5.4939,-4.0082,0;-7.4858,8.4335,0;-2.3726,-.7698,0;-4.5545,9.1869,0;-2.9551,20.3274,0;3.9851,20.337,0;1.3846,15.829,0;-7.813,3.9477,0;-5.7037,4.3265,0;-4.2361,.2885,0;-8.9405,6.2861,0;-1.2178,13.5797,0;-1.2179,10.5797,0;-2.0875,19.8301,0;3.1193,19.8365,0;1.3845,16.829,0;-9.9918,.4711,0;-8.5151,.7311,0;-10.9603,1.6158,0;-8.0022,2.1455,0;-10.4495,3.0309,0;-.3523,20.3409,0;1.3797,20.3403,0;-1.6522,18.0765,0;2.6882,18.0804,0;-.4327,-.2506,0;-14.4105,3.9935,0;-13.9171,3.5828,0;-13.1036,3.4399,0;-12.4998,3.6613,0;-14.5902,5.4016,0;-14.6985,4.7676,0;-11.9682,4.3002,0;-11.8573,4.9326,0;-13.4565,6.2638,0;-14.0583,6.0401,0;-2.1724,2.8926,0;-2.2826,2.2589,0;-4.3678,4.0054,0;-3.7633,4.225,0;-2.4581,3.6675,0;-12.6352,6.1278,0;-3.4188,1.4,0;-5.014,2.736,0;-4.7336,1.9522,0;-4.6901,-2.8935,0;-7.3905,7.0625,0;-6.001,-2.3489,0;-6.0346,7.4826,0;-3.5597,-2.0352,0;-7.7102,5.6796,0;-6.185,-.9365,0;-4.9895,6.5148,0;-3.7412,-.6223,0;-6.6667,4.7099,0;-7.1135,-2.6351,0;-7.6211,-1.7735,0;-7.7981,-2.4581,0;-1.7178,14.5797,0;-.7178,14.5796,0;-.718,9.5796,0;-1.718,9.5797,0;-10.8217,5.4428,0;-10.9972,6.4273,0;-5.3627,8.4143,0;-4.4213,8.0769,0;-2.5842,6.0797,0;-1.5842,6.0797,0;-1.5841,7.0797,0;-2.5841,7.0797,0;-.7179,12.5796,0;-1.7179,12.5797,0;-1.7179,11.5797,0;-.7179,11.5796,0;-9.8372,5.6183,0;.8674,2.0126,0;2.1675,-.2506,0;.0813,15.8296,0;-1.7306,.5001,0;-1.6512,4.8297,0;-2.5171,8.3297,0;-9.4235,8.2315,0;-2.9992,-3.7884,0;-5.9247,-4.2619,0;-7.3171,8.9041,0;-1.9381,-1.0173,0;-4.8778,9.5684,0;-3.3873,20.076,0;3.9848,20.837,0;1.8177,15.5791,0;
DuplicatesDB12778
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12778.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12778.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12778.sdf