DB15909 (12651) |
Formula | C40H56 |
MW | 536.88 |
InChIKey | ANVAOWXLWRTKGA-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 96 |
Number_Heavy_Atoms | 40 |
Number_Rings | 2 |
Number_Bonds | 97 |
Rotat_Bonds | 10 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 0 |
HB_Donor | 0 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 0 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 14.05 |
logP | 12.4617 |
PSA | 0 |
MR | 184.432 |
ABS | 0.17 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 43.04272 |
PM7_Total_Energy_ev | -5667.78323 |
PM7_Electronic_Energy_ev | -55788.2104 |
PM7_Dipole_Debye | 1.07598 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -7.803 |
PM7_LUMO_Energy_ev | -0.671 |
PM7_COSMO_Area_square_ang | 674.13 |
PM7_COSMO_Volue_cubic_ang | 785.97 |
PM7_Electron_Affinity_ev | 0.671 |
PM7_Ionization_Energy_ev | 7.803 |
PM7_Energy_Gap_ev | 7.132 |
PM7_Global_Hardness_ev | 3.566 |
PM7_Global_Softness_ev | 0.28042624789680315 |
PM7_Chemical_Potential_ev | -4.237 |
PM7_Electronigativity_ev | 4.237 |
PM7_Back_Donation_Energy_ev | -0.8915 |
PM7_Electrophilicity_ev | 2.5171296971396524 |
OPENEYE_Name | 1,3,3-trimethyl-2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R})-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene |
SMILES | C1=C(C(C(CC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(CCCC2(C)C)C)C)C)C)C)C |
Canonical_SMILES | C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=CCCC1(C)C)C)C |
InChI | 1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3 |
InChI_3D | 1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1 |
AuxInfo | 1/0/N:35,34,36,33,31,32,39,40,37,38,8,7,10,9,23,26,14,13,12,11,16,15,1,24,17,6,18,5,25,27,21,20,22,19,3,4,28,2,30,29/E:(7,8)(9,10)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;w5;;w7;;;w9;w10;s7;s8;s9;s10;;w17;s6w15;s11w13;s12w14;w16s17;s1;s4;s23;s24;s26;s3s18;s2s27;s25s28;s3;s4;s19;s20;s21;s22;s29;s29;s30;s30;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/rC:;-4.7344,-6.0046,0;-.8675,.4975,0;-5.0732,-6.9455,0;-5.8619,-4.6662,0;-6.8464,-4.8418,0;-8.403,1.0384,0;-8.0629,1.9787,0;-7.7948,-2.3719,0;-5.1095,2.5055,0;-7.4546,-1.4315,0;-5.7538,3.2703,0;-7.7587,.2736,0;-7.0784,2.1543,0;-7.1505,-3.1367,0;-4.125,2.6811,0;-2.4963,2.0919,0;-1.852,1.3271,0;-7.4907,-4.077,0;-8.0989,-.6668,0;-6.7382,3.0947,0;-3.4807,1.9163,0;.8675,.4975,0;-4.4322,-7.7131,0;.8675,1.5027,0;-3.4424,-7.538,0;-3.0935,-6.5954,0;-.8675,1.5027,0;-3.7446,-5.8295,0;0,2.0104,0;-2.3818,-.3797,0;-6.0579,-7.1196,0;-8.4751,-4.2526,0;-9.0834,-.8423,0;-7.3825,3.8595,0;-3.8209,.9759,0;-4.0889,-4.8907,0;-2.2329,-4.9478,0;-1.1275,3.3488,0;1.1275,3.3488,0;0,-.5,0;-5.6918,-4.1961,0;-7.0165,-5.312,0;-8.8953,.9506,0;-8.385,2.3611,0;-8.287,-2.4597,0;-5.2796,2.0353,0;-6.9624,-1.3437,0;-5.5837,3.7405,0;-7.2665,.3614,0;-6.7563,1.7719,0;-6.6583,-3.0489,0;-3.9549,3.1513,0;-2.3262,2.5621,0;-2.0221,.8569,0;1.36,.5838,0;1.0376,.0273,0;-4.2614,-8.183,0;-4.8656,-7.9625,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.9503,-7.6265,0;-3.4431,-8.038,0;-2.7731,-6.2115,0;-2.6609,-6.846,0;-1.0404,1.9719,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-5.9709,-7.612,0;-6.145,-6.6273,0;-6.5503,-7.2067,0;-8.3874,-4.7449,0;-8.5629,-3.7604,0;-8.9674,-4.3404,0;-8.9956,-1.3346,0;-9.1712,-.3501,0;-9.5756,-.9301,0;-7.0001,4.1816,0;-7.7649,3.5373,0;-7.7047,4.2419,0;-3.3507,.8059,0;-3.991,.5058,0;-4.2911,1.146,0;-4.5583,-5.0629,0;-3.6195,-4.7185,0;-4.2611,-4.4213,0;-2.4849,-4.5159,0;-1.981,-5.3797,0;-1.801,-4.6959,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0; |
Duplicates | DB15909 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15909.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15909.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15909.sdf |