CompChem-Database: details for selected entry

DB11860_s0 (9581)

FormulaC44H79NO5
MW702.11
InChIKeySHKXZIQNFMOPBS-RDRFLFEFNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms50
Number_Rings4
Number_Bonds132
Rotat_Bonds27
Unbranched_Chain19
Chiral_Centers11
ONatoms6
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP11.78
logP11.0052
PSA106.86
MR211.743
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-378.47794
PM7_Total_Energy_ev-8138.489
PM7_Electronic_Energy_ev-107450.6877
PM7_Dipole_Debye4.1247
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.532
PM7_LUMO_Energy_ev0.828
PM7_COSMO_Area_square_ang709.28
PM7_COSMO_Volue_cubic_ang992.79
PM7_Electron_Affinity_ev-0.828
PM7_Ionization_Energy_ev9.532
PM7_Energy_Gap_ev10.36
PM7_Global_Hardness_ev5.18
PM7_Global_Softness_ev0.19305019305019305
PM7_Chemical_Potential_ev-4.352
PM7_Electronigativity_ev4.352
PM7_Back_Donation_Energy_ev-1.295
PM7_Electrophilicity_ev1.8281760617760618
OPENEYE_Name(4~{R})-4-[(3~{S},5~{S},7~{R},8~{R},9~{S},10~{R},12~{R},13~{S},14~{S},17~{R})-7,12-dihydroxy-3-(icosanoylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC(=O)(CCCCCCCCCCCCCCCCCCC)NC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(=O)O)C)O)O)C
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@@H](O)[C@@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C
InChI1/C44H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)45-34-27-28-43(3)33(29-34)30-38(46)42-36-25-24-35(32(2)23-26-41(49)50)44(36,4)39(47)31-37(42)43/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50)/f/h45,49H
InChI_3D1S/C44H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)45-34-27-28-43(3)33(29-34)30-38(46)42-36-25-24-35(32(2)23-26-41(49)50)44(36,4)39(47)31-37(42)43/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50)/t32-,33+,34+,35-,36+,37+,38-,39-,42+,43-,44+/m1/s1
AuxInfo1/1/N:22,23,20,21,26,29,31,33,35,37,39,41,43,42,40,38,36,34,32,30,27,24,28,4,3,25,5,6,7,8,9,44,11,15,14,10,12,16,17,1,2,13,18,19,45,49,50,46,47,48/E:(49,50)/F:22,23,20,21,26,29,31,33,35,37,39,41,43,42,40,38,36,34,32,30,27,24,28,4,3,25,5,6,7,8,9,44,11,15,14,10,12,16,17,1,2,13,18,19,45,49,50,46,48,47/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s18;s19;;;s1;s2;s22;s24;s25;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;s14s23s28;s1s15;d1;d2;s2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s48;s49;s50;/rC:-1.5798,-1.8212,0;2.1574,6.6598,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-8.0433,-19.688,0;4.8555,5.0105,0;-1.92,-2.7616,0;2.8019,5.8952,0;-7.7031,-18.7476,0;-2.2602,-3.7019,0;3.4464,5.1306,0;-7.3629,-17.8073,0;-2.6003,-4.6423,0;-7.0228,-16.8669,0;-2.9405,-5.5826,0;-6.6826,-15.9266,0;-3.2807,-6.523,0;-6.3424,-14.9862,0;-3.6209,-7.4633,0;-6.0022,-14.0459,0;-3.9611,-8.4037,0;-5.662,-13.1055,0;-4.3013,-9.3441,0;-5.3218,-12.1651,0;-4.6415,-10.2844,0;-4.9816,-11.2248,0;4.0908,4.366,0;-.5953,-1.6456,0;-2.2241,-1.0564,0;2.4973,7.6003,0;1.173,6.484,0;4.0711,-1.643,0;2.3515,4.366,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-8.5135,-19.5179,0;-7.5731,-19.8581,0;-8.2134,-20.1582,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;-2.3902,-2.5915,0;-1.4498,-2.9316,0;3.1842,6.2175,0;2.4196,5.573,0;-7.2329,-18.9177,0;-8.1733,-18.5776,0;-2.7303,-3.5318,0;-1.79,-3.872,0;3.8287,5.4528,0;3.0641,4.8083,0;-6.8928,-17.9774,0;-7.8331,-17.6372,0;-3.0705,-4.4722,0;-2.1302,-4.8124,0;-6.5526,-17.037,0;-7.4929,-16.6968,0;-3.4107,-5.4125,0;-2.4704,-5.7527,0;-6.2124,-16.0967,0;-7.1527,-15.7565,0;-3.7509,-6.3529,0;-2.8105,-6.6931,0;-5.8722,-15.1563,0;-6.8126,-14.8161,0;-4.0911,-7.2933,0;-3.1507,-7.6334,0;-5.532,-14.2159,0;-6.4724,-13.8758,0;-4.4313,-8.2336,0;-3.4909,-8.5738,0;-5.1918,-13.2756,0;-6.1322,-12.9354,0;-4.7715,-9.174,0;-3.8311,-9.5142,0;-4.8516,-12.3352,0;-5.792,-11.995,0;-5.1116,-10.1143,0;-4.1713,-10.4545,0;-4.5115,-11.3949,0;-5.4518,-11.0547,0;3.7085,4.0437,0;-.2732,-2.028,0;.8507,6.8663,0;4.5634,-1.7305,0;1.859,4.28,0;
DuplicatesDB11860_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11860_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11860_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11860_s0.sdf