| ChEBI38972_p7 (12578) |
| Formula | C24H32N4 |
| MW | 376.54 |
| InChIKey | UEOHDZULNTUKEK-RVQRADLVNA-P |
| Entry_Date | 2023-11-01 |
| Net_Charge | 2 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 6 |
| Number_Bonds | 65 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 4 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.06 |
| logP | 3.5194 |
| PSA | 15.36 |
| MR | 130.685 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 406.51672 |
| PM7_Total_Energy_ev | -4108.69949 |
| PM7_Electronic_Energy_ev | -43093.73101 |
| PM7_Dipole_Debye | 11.70493 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -14.068 |
| PM7_LUMO_Energy_ev | -5.772 |
| PM7_COSMO_Area_square_ang | 352.29 |
| PM7_COSMO_Volue_cubic_ang | 480.16 |
| PM7_Electron_Affinity_ev | 5.772 |
| PM7_Ionization_Energy_ev | 14.068 |
| PM7_Energy_Gap_ev | 8.296 |
| PM7_Global_Hardness_ev | 4.148 |
| PM7_Global_Softness_ev | 0.24108003857280616 |
| PM7_Chemical_Potential_ev | -9.92 |
| PM7_Electronigativity_ev | 9.92 |
| PM7_Back_Donation_Energy_ev | -1.037 |
| PM7_Electrophilicity_ev | 11.861909353905496 |
| OPENEYE_Name | (3~{S},3~{a}~{S},4~{S},8~{b}~{S})-8~{b}-[(3~{S},3~{a}~{S},4~{S},8~{b}~{S})-3,4-dimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium-8~{b}-yl]-3,4-dimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium |
| SMILES | c1ccc2c(c1)C3(CC[NH+](C3N2C)C)C45c6ccccc6N(C4[NH+](CC5)C)C |
| Canonical_SMILES | C[N@H+]1CC[C@@]2([C@H]1N(C)c1c2cccc1)[C@]12CC[N@@H+]([C@@H]2N(c2c1cccc2)C)C |
| InChI | 1/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/p+2/fC24H32N4/h25-26H/q+2 |
| InChI_3D | 1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/p+2/t21-,22-,23-,24-/m1/s1 |
| AuxInfo | 1/1/N:23,24,21,22,1,2,3,4,5,6,7,8,13,14,15,16,9,10,11,12,17,18,19,20,27,28,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;s9s13s17;s10s14s18s19;;;;;s11s17s21;s12s18s22;s15s17s23;s16s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;/rC:.0051,1.0055,0;4.3608,3.0208,0;;4.3659,4.0263,0;.8736,1.5067,0;3.4923,2.5196,0;.8635,-.5043,0;3.5024,4.5306,0;1.7426,.9967,0;2.6233,3.0296,0;1.7415,-.0079,0;2.6244,4.0342,0;3.2838,2.1191,0;1.0821,1.9072,0;4.2379,1.8138,0;.128,2.2125,0;3.2908,.4981,0;1.0751,3.5282,0;2.6984,1.3061,0;1.6675,2.7202,0;3.2365,-1.9841,0;1.3608,5.297,0;4.4543,-.1654,0;-.8703,3.1057,0;2.6967,-.3194,0;1.6692,4.3457,0;4.2422,.8118,0;.1237,3.2145,0;-.4273,1.2566,0;4.7932,2.7697,0;-.4343,-.2478,0;4.8002,4.2742,0;.8754,2.0067,0;3.4905,2.0197,0;.86,-1.0043,0;3.5059,5.0306,0;2.8497,2.3672,0;3.4852,2.5768,0;1.5162,1.6591,0;.8808,1.4496,0;4.3397,2.3033,0;4.7354,1.7637,0;.0262,1.723,0;-.3694,2.2626,0;2.7908,.497,0;.7804,3.9321,0;3.7121,-1.8298,0;2.7609,-2.1383,0;3.3907,-2.4597,0;.8852,5.1428,0;1.8364,5.4512,0;1.2066,5.7726,0;4.943,-.0594,0;4.5604,-.6541,0;3.9657,-.2715,0;-.8159,2.6087,0;-.9247,3.6028,0;-1.3674,3.0513,0;4.7392,.8662,0;.0177,3.7032,0; |
| Duplicates | ChEBI38972_p7;ChEBI38973_p7;ChEBI38974_s0_p7 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38972_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38972_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38972_p7.sdf |