CHEMBL101620_s0 (1730) |
Formula | C24H23N7O4 |
MW | 473.49 |
InChIKey | ATNIXNOZVBVAAE-DQYDPUMVNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 58 |
Number_Heavy_Atoms | 35 |
Number_Rings | 4 |
Number_Bonds | 61 |
Rotat_Bonds | 11 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 11 |
HB_Donor | 3 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 11 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 2.04 |
logP | 3.7184 |
PSA | 168.23 |
MR | 127.672 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -35.18096 |
PM7_Total_Energy_ev | -5741.70804 |
PM7_Electronic_Energy_ev | -53013.87205 |
PM7_Dipole_Debye | 5.321 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.224 |
PM7_LUMO_Energy_ev | -1.446 |
PM7_COSMO_Area_square_ang | 438.64 |
PM7_COSMO_Volue_cubic_ang | 549.91 |
PM7_Electron_Affinity_ev | 1.446 |
PM7_Ionization_Energy_ev | 9.224 |
PM7_Energy_Gap_ev | 7.778 |
PM7_Global_Hardness_ev | 3.889 |
PM7_Global_Softness_ev | 0.2571355104139882 |
PM7_Chemical_Potential_ev | -5.335 |
PM7_Electronigativity_ev | 5.335 |
PM7_Back_Donation_Energy_ev | -0.97225 |
PM7_Electrophilicity_ev | 3.659324376446387 |
OPENEYE_Name | (2,4-diaminopteridin-6-yl)methyl (2~{S})-2-(benzyloxycarbonylamino)-3-phenyl-propanoate |
SMILES | c1ccc(cc1)CC(C(=O)OCc2cnc3c(n2)c(nc(n3)N)N)NC(=O)OCc4ccccc4 |
Canonical_SMILES | O=C(N[C@H](C(=O)OCc1cnc2c(n1)c(N)nc(n2)N)Cc1ccccc1)OCc1ccccc1 |
InChI | 1/C24H23N7O4/c25-20-19-21(31-23(26)30-20)27-12-17(28-19)14-34-22(32)18(11-15-7-3-1-4-8-15)29-24(33)35-13-16-9-5-2-6-10-16/h1-10,12,18H,11,13-14H2,(H,29,33)(H4,25,26,27,30,31)/f/h29H,25-26H2 |
InChI_3D | 1S/C24H23N7O4/c25-20-19-21(31-23(26)30-20)27-12-17(28-19)14-34-22(32)18(11-15-7-3-1-4-8-15)29-24(33)35-13-16-9-5-2-6-10-16/h1-10,12,18H,11,13-14H2,(H,29,33)(H4,25,26,27,30,31)/t18-/m0/s1 |
AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,9,10,21,11,22,23,12,13,15,24,14,17,16,19,18,20,29,30,25,26,31,28,27,32,33,34,35/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d11;s14;s14;;;;s12;s13;s15;s19s21;s11d16;d14s15;s16d18;d17s18;s17;s18;s20s24;d19;d20;s19s23;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;s30;s31;/rC:-.5844,-5.9739,0;-8.6074,-.7802,0;-1.5844,-5.9783,0;-.0831,-5.1086,0;-8.1086,-1.647,0;-8.1111,.088,0;-2.0882,-5.1085,0;-.5869,-4.2388,0;-7.1034,-1.6455,0;-7.1059,.0895,0;0,1.0057,0;-1.5921,-4.2343,0;-6.597,-.7773,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7292,-2.0025,0;-4.0958,-1.6398,0;-2.0933,-3.369,0;-5.597,-.7759,0;-.8653,-.5012,0;-2.5945,-2.5037,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-3.0958,-1.6384,0;-.8625,-2.5012,0;-4.5945,-2.5065,0;-1.7306,-1.0025,0;-4.597,-.7745,0;-.3338,-6.4066,0;-9.1074,-.7809,0;-1.8332,-6.412,0;.4169,-5.1087,0;-8.3587,-2.08,0;-8.3624,.5203,0;-2.5882,-5.1106,0;-.3363,-3.8062,0;-6.8541,-2.0789,0;-6.8578,.5236,0;-.4337,1.2544,0;-2.5259,-3.6196,0;-1.6606,-3.1184,0;-5.5963,-1.2759,0;-5.5977,-.2759,0;-.6147,-.9339,0;-1.1159,-.0686,0;-3.0272,-2.7543,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-2.8464,-1.205,0; |
Duplicates | CHEMBL101620_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101620_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101620_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101620_s0.sdf |