CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102134_m2_s0_p0 (2299)

Formula C₁₅H₁₈N₂O₂

MW 258.32

InChIKey ZWVDMTZPWFZXOO-SYRPBPNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.6549

PSA 76.17

MR 73.3781

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.44403

PM7_Total_Energy_ev -3048.32158

PM7_Electronic_Energy_ev -21478.36873

PM7_Dipole_Debye 4.11225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 281.44

PM7_COSMO_Volue_cubic_ang 317.42

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 8.83

PM7_Global_Hardness_ev 4.415

PM7_Global_Softness_ev 0.22650056625141562

PM7_Chemical_Potential_ev -4.988

PM7_Electronigativity_ev 4.988

PM7_Back_Donation_Energy_ev -1.10375

PM7_Electrophilicity_ev 2.8176833522083804

OPENEYE_Name 3-[[(3~{R},3~{a}~{S},6~{a}~{S})-2-oxo-3,3~{a},4,5,6,6~{a}-hexahydrocyclopenta[b]furan-3-yl]methyl]benzamidine

SMILES c1cc(cc(c1)CC2C(=O)OC3C2CCC3)C(=N)N

Canonical_SMILES O=C1O[C@@H]2[C@H]([C@H]1Cc1cccc(c1)C(=N)N)CCC2

InChI 1/C15H18N2O2/c16-14(17)10-4-1-3-9(7-10)8-12-11-5-2-6-13(11)19-15(12)18/h1,3-4,7,11-13H,2,5-6,8H2,(H3,16,17)/f/h16H,17H2

InChI_3D 1S/C15H18N2O2/c16-14(17)10-4-1-3-9(7-10)8-12-11-5-2-6-13(11)19-15(12)18/h1,3-4,7,11-13H,2,5-6,8H2,(H3,16,17)/t11-,12+,13-/m0/s1

AuxInfo 1/1/N:1,9,3,2,10,11,4,15,6,5,13,12,14,8,7,16,17,18,19/E:(16,17)/F:m/rA:37cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;;s9;s9;s7;s10s12;s11s13;s6s12;w8;s8;d7;s7s14;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s17;s17;/rC:5.7297,-3.7202,0;6.5968,-3.222,0;4.8617,-3.2132,0;5.7368,-1.715,0;6.6048,-2.222,0;4.8609,-2.208,0;3.0782,-.0149,0;7.4741,-1.7277,0;;.5842,-.8118,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;1.5413,.493,0;3.9974,-1.7037,0;8.3368,-2.2333,0;7.4806,-.7277,0;4.0782,-.0199,0;2.4944,.797,0;5.7279,-4.2202,0;7.0286,-3.4742,0;4.4282,-3.4623,0;5.7408,-1.215,0;-.3731,-.3329,0;-.37,.3362,0;.7855,-1.2695,0;.1501,-1.0598,0;.1596,1.0584,0;.7969,1.2622,0;2.2806,-1.2767,0;1.1335,-.2114,0;1.5438,.993,0;3.7452,-2.1354,0;4.2496,-1.2719,0;8.7714,-1.9861,0;7.0492,-.4749,0;7.9152,-.4805,0;

Duplicates CHEMBL102134_m2_s0_p0;CHEMBL1179830_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102134_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102134_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102134_m2_s0_p0.sdf

Formula	C₁₅H₁₈N₂O₂
MW	258.32
InChIKey	ZWVDMTZPWFZXOO-SYRPBPNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.6549
PSA	76.17
MR	73.3781
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.44403
PM7_Total_Energy_ev	-3048.32158
PM7_Electronic_Energy_ev	-21478.36873
PM7_Dipole_Debye	4.11225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	281.44
PM7_COSMO_Volue_cubic_ang	317.42
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	8.83
PM7_Global_Hardness_ev	4.415
PM7_Global_Softness_ev	0.22650056625141562
PM7_Chemical_Potential_ev	-4.988
PM7_Electronigativity_ev	4.988
PM7_Back_Donation_Energy_ev	-1.10375
PM7_Electrophilicity_ev	2.8176833522083804
OPENEYE_Name	3-[[(3~{R},3~{a}~{S},6~{a}~{S})-2-oxo-3,3~{a},4,5,6,6~{a}-hexahydrocyclopenta[b]furan-3-yl]methyl]benzamidine
SMILES	c1cc(cc(c1)CC2C(=O)OC3C2CCC3)C(=N)N
Canonical_SMILES	O=C1O[C@@H]2[C@H]([C@H]1Cc1cccc(c1)C(=N)N)CCC2
InChI	1/C15H18N2O2/c16-14(17)10-4-1-3-9(7-10)8-12-11-5-2-6-13(11)19-15(12)18/h1,3-4,7,11-13H,2,5-6,8H2,(H3,16,17)/f/h16H,17H2
InChI_3D	1S/C15H18N2O2/c16-14(17)10-4-1-3-9(7-10)8-12-11-5-2-6-13(11)19-15(12)18/h1,3-4,7,11-13H,2,5-6,8H2,(H3,16,17)/t11-,12+,13-/m0/s1
AuxInfo	1/1/N:1,9,3,2,10,11,4,15,6,5,13,12,14,8,7,16,17,18,19/E:(16,17)/F:m/rA:37cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;;s9;s9;s7;s10s12;s11s13;s6s12;w8;s8;d7;s7s14;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s17;s17;/rC:5.7297,-3.7202,0;6.5968,-3.222,0;4.8617,-3.2132,0;5.7368,-1.715,0;6.6048,-2.222,0;4.8609,-2.208,0;3.0782,-.0149,0;7.4741,-1.7277,0;;.5842,-.8118,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;1.5413,.493,0;3.9974,-1.7037,0;8.3368,-2.2333,0;7.4806,-.7277,0;4.0782,-.0199,0;2.4944,.797,0;5.7279,-4.2202,0;7.0286,-3.4742,0;4.4282,-3.4623,0;5.7408,-1.215,0;-.3731,-.3329,0;-.37,.3362,0;.7855,-1.2695,0;.1501,-1.0598,0;.1596,1.0584,0;.7969,1.2622,0;2.2806,-1.2767,0;1.1335,-.2114,0;1.5438,.993,0;3.7452,-2.1354,0;4.2496,-1.2719,0;8.7714,-1.9861,0;7.0492,-.4749,0;7.9152,-.4805,0;
Duplicates	CHEMBL102134_m2_s0_p0;CHEMBL1179830_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102134_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102134_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102134_m2_s0_p0.sdf