CHEMBL100324_p0 (344) |
Formula | C27H27N3O2 |
MW | 425.53 |
InChIKey | YSCAPUDMBZUFTM-LBOYIXSDNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 59 |
Number_Heavy_Atoms | 32 |
Number_Rings | 5 |
Number_Bonds | 63 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.28 |
logP | 4.5877 |
PSA | 52.65 |
MR | 138.63 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -4.58168 |
PM7_Total_Energy_ev | -4830.02943 |
PM7_Electronic_Energy_ev | -40251.90267 |
PM7_Dipole_Debye | 2.00063 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.335 |
PM7_LUMO_Energy_ev | -1.176 |
PM7_COSMO_Area_square_ang | 454.28 |
PM7_COSMO_Volue_cubic_ang | 519.4 |
PM7_Electron_Affinity_ev | 1.176 |
PM7_Ionization_Energy_ev | 8.335 |
PM7_Energy_Gap_ev | 7.159 |
PM7_Global_Hardness_ev | 3.5795 |
PM7_Global_Softness_ev | 0.27936862690319875 |
PM7_Chemical_Potential_ev | -4.7555 |
PM7_Electronigativity_ev | 4.7555 |
PM7_Back_Donation_Energy_ev | -0.894875 |
PM7_Electrophilicity_ev | 3.1589300530800393 |
OPENEYE_Name | ~{N}-chrysen-2-yl-4-(4-methylpiperazin-1-yl)-4-oxo-butanamide |
SMILES | c1ccc2c(c1)ccc3c2ccc4c3ccc(c4)NC(=O)CCC(=O)N5CCN(CC5)C |
Canonical_SMILES | CN1CCN(CC1)C(=O)CCC(=O)Nc1ccc2c(c1)ccc1c2ccc2c1cccc2 |
InChI | 1/C27H27N3O2/c1-29-14-16-30(17-15-29)27(32)13-12-26(31)28-21-8-11-23-20(18-21)7-10-24-22-5-3-2-4-19(22)6-9-25(23)24/h2-11,18H,12-17H2,1H3,(H,28,31)/f/h28H |
InChI_3D | 1S/C27H27N3O2/c1-29-14-16-30(17-15-29)27(32)13-12-26(31)28-21-8-11-23-20(18-21)7-10-24-22-5-3-2-4-19(22)6-9-25(23)24/h2-11,18H,12-17H2,1H3,(H,28,31) |
AuxInfo | 1/1/N:25,1,2,3,4,5,6,10,7,8,9,27,26,23,24,21,22,11,12,13,18,14,17,16,15,20,19,30,29,28,32,31/E:(14,15)(16,17)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;d9;;d3s5;s6s11;d4s12;s7;s8s14d15;s9d13s15;s10d11;;;;;s21;s22;;s19;s20s26;s19s21s22;s23s24s25;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;/rC:-8.7142,-7.0028,0;-8.7039,-5.9868,0;-7.841,-7.5175,0;-7.8254,-5.4877,0;-6.0852,-7.5254,0;-5.2074,-3.9919,0;-5.2027,-7.0238,0;-6.0746,-4.4954,0;-3.4695,-6.0059,0;-2.5971,-5.5068,0;-3.4641,-3.9972,0;-6.9592,-7.0131,0;-4.3312,-4.4956,0;-6.9512,-5.9977,0;-5.204,-6.0029,0;-6.0744,-5.4968,0;-4.3363,-5.5011,0;-2.5967,-4.4976,0;.8674,-1.4976,0;-1.7307,-2.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.0014,-1.9976,0;-.8647,-2.4976,0;.8674,-.4976,0;.8674,1.5126,0;-1.7307,-3.9976,0;1.7334,-1.9976,0;-2.5967,-2.4976,0;-9.1496,-7.2486,0;-9.1348,-5.7331,0;-7.8442,-8.0175,0;-7.8225,-4.9877,0;-6.0885,-8.0254,0;-5.2084,-3.4919,0;-4.7704,-7.2749,0;-6.508,-4.246,0;-3.4714,-6.5059,0;-2.1646,-5.7578,0;-3.4638,-3.4972,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;.2514,-2.4306,0;-.2486,-1.5646,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;-1.2977,-4.2476,0; |
Duplicates | CHEMBL100324_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100324_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100324_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100324_p0.sdf |