| Formula | H2O |
| MW | 18.02 |
| InChIKey | XLYOFNOQVPJJNP-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 3 |
| Number_Heavy_Atoms | 1 |
| Number_Rings | 0 |
| Number_Bonds | 2 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.13 |
| logP | -0.0643 |
| PSA | 9.23 |
| MR | 3.0478 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -57.68873 |
| PM7_Total_Energy_ev | -322.67441 |
| PM7_Electronic_Energy_ev | -467.77939 |
| PM7_Dipole_Debye | 2.15972 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -12.031 |
| PM7_LUMO_Energy_ev | 3.968 |
| PM7_COSMO_Area_square_ang | 42.5 |
| PM7_COSMO_Volue_cubic_ang | 25.25 |
| PM7_Electron_Affinity_ev | -3.968 |
| PM7_Ionization_Energy_ev | 12.031 |
| PM7_Energy_Gap_ev | 15.999 |
| PM7_Global_Hardness_ev | 7.9995 |
| PM7_Global_Softness_ev | 0.12500781298831176 |
| PM7_Chemical_Potential_ev | -4.0315 |
| PM7_Electronigativity_ev | 4.0315 |
| PM7_Back_Donation_Energy_ev | -1.999875 |
| PM7_Electrophilicity_ev | 1.0158755078442403 |
| OPENEYE_Name | water |
| SMILES | O |
| Canonical_SMILES | O |
| InChI | 1/H2O/h1H2 |
| InChI_3D | 1S/H2O/h1H2 |
| AuxInfo | 1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:;.5,0,0;-.25,-.433,0; |
| Duplicates | DB00364_m1;DB01377_m2;DB01574_m10;DB01574_m12;DB01574_m13;DB01574_m14;DB01574_m15;DB01574_m16;DB01574_m17;DB01574_m18;DB01574_m19;DB01574_m20;DB01574_m21;DB01574_m7;DB01574_m8;DB01574_m9;DB01575_m1;DB01575_m2;DB02013_m3;DB02165_m2;DB02165_m3;DB02165_m4;DB03840_m6;DB03840_m7;DB04414_m10;DB04414_m11;DB04414_m12;DB04414_m13;DB04414_m14;DB04414_m15;DB04414_m16;DB04414_m17;DB04414_m18;DB04414_m19;DB04414_m20;DB04414_m21;DB04414_m22;DB04414_m23;DB04414_m24;DB04414_m25;DB04414_m26;DB04414_m27;DB04414_m28;DB04414_m29;DB04414_m30;DB04414_m31;DB04414_m8;DB04414_m9;DB05389_m5;DB05461_m3;DB05630_m10;DB05630_m11;DB05630_m12;DB05630_m13;DB05630_m5;DB05630_m6;DB05630_m7;DB05630_m8;DB05630_m9;DB05642_m2;DB06215_m4;DB06215_m5;DB06215_m6;DB06215_m7;DB06723_m1;DB06723_m2;DB06723_m3;DB08938_m18;DB08938_m19;DB08938_m20;DB08938_m21;DB08938_m22;DB08938_m23;DB08938_m24;DB08938_m25;DB08938_m26;DB08938_m27;DB08938_m28;DB08938_m29;DB08938_m30;DB08938_m31;DB08938_m32;DB08938_m33;DB08938_m34;DB08938_m35;DB08938_m36;DB08938_m37;DB08938_m38;DB08938_m39;DB08938_m40;DB08938_m41;DB08938_m42;DB08938_m43;DB08938_m44;DB08938_m45;DB08938_m46;DB08938_m47;DB08938_m48;DB08938_m49;DB09104_m2;DB09104_m3;DB09138_m2;DB09138_m3;DB09145;DB09146_m10;DB09146_m11;DB09146_m12;DB09146_m13;DB09146_m14;DB09146_m15;DB09146_m16;DB09146_m17;DB09146_m18;DB09146_m19;DB09146_m20;DB09146_m9;DB09160_m3;DB09160_m4;DB09314_m1;DB09314_m2;DB09314_m3;DB09314_m4;DB09364_m4;DB09409_m4;DB09409_m5;DB09409_m6;DB09409_m7;DB09511_m10;DB09511_m11;DB09511_m12;DB09511_m13;DB09511_m14;DB09511_m15;DB09511_m16;DB09511_m17;DB09511_m18;DB09511_m19;DB09517_m1;DB09517_m2;DB09517_m3;DB11128_m10;DB11128_m11;DB11128_m12;DB11128_m13;DB11128_m14;DB11128_m15;DB11128_m16;DB11128_m17;DB11128_m18;DB11128_m19;DB11128_m20;DB11128_m21;DB11128_m22;DB11128_m23;DB11128_m24;DB11128_m25;DB11128_m26;DB11128_m27;DB11128_m28;DB11128_m29;DB11128_m30;DB11128_m31;DB11128_m32;DB11128_m33;DB11128_m34;DB11128_m7;DB11128_m8;DB11128_m9;DB11134_m1;DB11151_m2;DB11153_m2;DB11171_m1;DB11171_m2;DB11171_m3;DB11171_m4;DB11171_m5;DB11200_m4;DB11200_m5;DB11205_m2;DB11205_m3;DB11205_m4;DB11205_m5;DB11281_m2;DB11281_m3;DB11342_m1;DB11342_m2;DB11342_m3;DB11573_m1;DB11573_m2;DB11573_m3;DB11573_m4;DB11573_m5;DB11573_m6;DB13163_m2;DB13209_m10;DB13209_m11;DB13209_m12;DB13209_m13;DB13209_m14;DB13209_m5;DB13209_m6;DB13209_m7;DB13209_m8;DB13209_m9;DB13236_m3;DB13236_m4;DB13236_m5;DB13236_m6;DB13236_m7;DB13236_m8;DB13236_m9;DB13249_m1;DB13249_m2;DB13249_m3;DB13261_m3;DB13261_m4;DB13261_m5;DB13322_m10;DB13322_m11;DB13322_m12;DB13322_m13;DB13322_m14;DB13322_m15;DB13322_m16;DB13322_m17;DB13322_m18;DB13322_m19;DB13322_m20;DB13322_m21;DB13322_m22;DB13322_m2;DB13322_m3;DB13322_m4;DB13322_m5;DB13322_m6;DB13322_m7;DB13322_m8;DB13322_m9;DB13359_m3;DB13359_m4;DB13359_m6;DB13359_m7;DB13387_m2;DB13423_m2;DB13423_m3;DB13423_m4;DB13509_m2;DB13509_m3;DB13509_m4;DB13595_m1;DB13615_m2;DB13626_m3;DB13626_m4;DB13626_m5;DB13654_m1;DB13654_m2;DB13654_m3;DB13654_m4;DB13743_m1;DB13743_m2;DB13749_m3;DB13749_m4;DB13780_m3;DB13818_m2;DB13834_m4;DB14116_m1;DB14116_m2;DB14116_m3;DB14138_m2;DB14481_m1;DB14481_m2;DB14494_m3;DB14494_m4;DB14494_m5;DB14494_m6;DB14494_m7;DB14494_m8;DB14497_m6;DB14497_m8;DB14497_m9;DB14506_m2;DB14520_m10;DB14520_m11;DB14520_m12;DB14520_m3;DB14520_m4;DB14520_m5;DB14520_m6;DB14520_m7;DB14520_m8;DB14520_m9;DB14622_m10;DB14622_m11;DB14622_m12;DB14622_m13;DB14622_m14;DB14622_m15;DB14622_m16;DB14622_m5;DB14622_m6;DB14622_m7;DB14622_m8;DB14622_m9;DB14695_m2;DB14695_m3;DB15587_m3;DB15587_m8;DB15587_m9;DB15763_m3;DB15763_m4;DB15763_m5;DB15819_m1;DB15908_m5;DB16534_m3;DB16534_m5;DB16534_m6;DB16585_m9;DB16907_m1;DB17161_m1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00364_m1.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00364_m1.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00364_m1.sdf |