CompChem-Database: details for selected entry

CHEMBL100063_p0 (65)

FormulaC19H33N3O6
MW399.49
InChIKeyPVTGPGODYMYICV-PWIKPTQSNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms61
Number_Heavy_Atoms28
Number_Rings1
Number_Bonds61
Rotat_Bonds16
Unbranched_Chain8
Chiral_Centers3
ONatoms9
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations0
XLogP30
XLogP-3.31
logP2.1723
PSA127.25
MR112.089
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-288.89125
PM7_Total_Energy_ev-5111.58562
PM7_Electronic_Energy_ev-42775.72755
PM7_Dipole_Debye6.3385
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.502
PM7_LUMO_Energy_ev0.03
PM7_COSMO_Area_square_ang440.51
PM7_COSMO_Volue_cubic_ang507.49
PM7_Electron_Affinity_ev-0.03
PM7_Ionization_Energy_ev9.502
PM7_Energy_Gap_ev9.532
PM7_Global_Hardness_ev4.766
PM7_Global_Softness_ev0.209819555182543
PM7_Chemical_Potential_ev-4.736
PM7_Electronigativity_ev4.736
PM7_Back_Donation_Energy_ev-1.1915
PM7_Electrophilicity_ev2.353094418799832
OPENEYE_Name(4~{S})-3-[(2~{S})-2-[[(1~{S})-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid
SMILESC1(=O)N(C(CN1C)C(=O)O)C(=O)C(CC)NC(C(=O)O)CCCCCCCC
Canonical_SMILESCCCCCCCC[C@@H](C(=O)O)N[C@H](C(=O)N1[C@@H](CN(C1=O)C)C(=O)O)CC
InChI1/C19H33N3O6/c1-4-6-7-8-9-10-11-14(17(24)25)20-13(5-2)16(23)22-15(18(26)27)12-21(3)19(22)28/h13-15,20H,4-12H2,1-3H3,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D1S/C19H33N3O6/c1-4-6-7-8-9-10-11-14(17(24)25)20-13(5-2)16(23)22-15(18(26)27)12-21(3)19(22)28/h13-15,20H,4-12H2,1-3H3,(H,24,25)(H,26,27)/t13-,14-,15-/m0/s1
AuxInfo1/1/N:7,8,9,10,11,12,13,14,15,16,17,5,18,19,6,3,4,2,1,22,21,20,25,26,28,24,27,23/E:(24,25)(26,27)/F:7,8,9,10,11,12,13,14,15,16,17,5,18,19,6,3,4,2,1,22,21,20,25,28,26,27,24,23/rA:61cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;;s7;s8;s10;s12;s13;s14;s15;s16;s3s11;s4s17;s1s3s6;s1s5s9;s18s19;d1;d2;d3;d4;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s27;s28;/rC:1.3131,.9519,0;-1.9057,.2411,0;.498,3.2926,0;-.1365,3.6577,0;;-.3065,.9519,0;-6.1411,6.6485,0;3.0938,4.7966,0;1.5883,-.8097,0;-5.1411,6.65,0;2.2285,4.2952,0;-4.1411,6.6515,0;-3.1411,6.6531,0;-2.1411,6.6546,0;-1.1411,6.6561,0;-.1411,6.6577,0;-.1396,5.6577,0;1.3633,3.7939,0;-.138,4.6577,0;.5007,1.5426,0;1.0014,0,0;.862,4.6592,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3688,3.7913,0;.7303,3.159,0;-2.0108,-.7533,0;-1.0018,3.1563,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-6.1403,6.1485,0;-6.1419,7.1485,0;-6.6411,6.6477,0;2.8431,5.2292,0;3.3445,4.3639,0;3.5264,5.0472,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;-5.1419,7.15,0;-5.1403,6.15,0;2.4792,3.8626,0;1.9779,4.7279,0;-4.1419,7.1515,0;-4.1403,6.1515,0;-3.1419,7.1531,0;-3.1403,6.1531,0;-2.1419,7.1546,0;-2.1403,6.1546,0;-1.1419,7.1561,0;-1.1403,6.1561,0;-.1419,7.1577,0;.3589,6.6584,0;-.6396,5.6569,0;.3604,5.6584,0;1.6139,3.3613,0;-.638,4.6569,0;1.1113,5.0926,0;-2.4677,-.9564,0;-1.4352,3.4057,0;
DuplicatesCHEMBL100063_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100063_p0.sdf