CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105266_p0 (5464)

Formula C₂₀H₁₈N₂O₂

MW 318.37

InChIKey YVKKSHOUZTWVNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 2.6675

PSA 42.31

MR 99.255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.06252

PM7_Total_Energy_ev -3662.38939

PM7_Electronic_Energy_ev -28235.08258

PM7_Dipole_Debye 5.51581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -1.759

PM7_COSMO_Area_square_ang 332.31

PM7_COSMO_Volue_cubic_ang 377.97

PM7_Electron_Affinity_ev 1.759

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 6.924

PM7_Global_Hardness_ev 3.462

PM7_Global_Softness_ev 0.28885037550548814

PM7_Chemical_Potential_ev -5.221

PM7_Electronigativity_ev 5.221

PM7_Back_Donation_Energy_ev -0.8655

PM7_Electrophilicity_ev 3.9368632293471983

OPENEYE_Name 11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione

SMILES c1ccc2c(c1)cc3c4c2cccc4C(=O)N(C3=O)CCN(C)C

Canonical_SMILES CN(CCn1c(=O)c2cc3ccccc3c3c2c(c1=O)ccc3)C

InChI 1/C20H18N2O2/c1-21(2)10-11-22-19(23)16-9-5-8-15-14-7-4-3-6-13(14)12-17(18(15)16)20(22)24/h3-9,12H,10-11H2,1-2H3

InChI_3D 1S/C20H18N2O2/c1-21(2)10-11-22-19(23)16-9-5-8-15-14-7-4-3-6-13(14)12-17(18(15)16)20(22)24/h3-9,12H,10-11H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,20,19,8,9,10,11,13,14,12,15,16,22,21,23,24/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s8;d5s9;s6s10;d11;d7s12;d8s12;s13;s14;;;;s19;s15s16s19;s17s18s20;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;.0014,1.0126,0;3.473,3.0368,0;.8749,-.5054,0;.8727,1.5179,0;2.604,2.5267,0;4.3484,2.5419,0;2.6248,-.4979,0;1.7493,.005,0;1.7483,1.0172,0;2.6179,1.524,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;5.2458,1.0402,0;4.3788,-.4915,0;7.8715,-2.4602,0;8.7265,-.9539,0;6.1249,-.4729,0;6.9945,-.9665,0;5.2552,.0208,0;7.8642,-1.4602,0;6.1057,1.5506,0;4.3843,-1.4915,0;-.4332,-.2496,0;-.4317,1.2625,0;3.4689,3.5368,0;.876,-1.0054,0;.8712,2.0179,0;2.1684,2.7721,0;4.7795,2.7952,0;2.6261,-.9979,0;7.3715,-2.4638,0;8.3715,-2.4565,0;7.8751,-2.9601,0;8.9797,-1.385,0;8.4734,-.5227,0;9.1577,-.7007,0;5.878,-.9077,0;6.3717,-.038,0;6.7477,-1.4013,0;7.2413,-.5317,0;

Duplicates CHEMBL105266_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105266_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105266_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105266_p0.sdf

Formula	C₂₀H₁₈N₂O₂
MW	318.37
InChIKey	YVKKSHOUZTWVNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	2.6675
PSA	42.31
MR	99.255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.06252
PM7_Total_Energy_ev	-3662.38939
PM7_Electronic_Energy_ev	-28235.08258
PM7_Dipole_Debye	5.51581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-1.759
PM7_COSMO_Area_square_ang	332.31
PM7_COSMO_Volue_cubic_ang	377.97
PM7_Electron_Affinity_ev	1.759
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	6.924
PM7_Global_Hardness_ev	3.462
PM7_Global_Softness_ev	0.28885037550548814
PM7_Chemical_Potential_ev	-5.221
PM7_Electronigativity_ev	5.221
PM7_Back_Donation_Energy_ev	-0.8655
PM7_Electrophilicity_ev	3.9368632293471983
OPENEYE_Name	11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
SMILES	c1ccc2c(c1)cc3c4c2cccc4C(=O)N(C3=O)CCN(C)C
Canonical_SMILES	CN(CCn1c(=O)c2cc3ccccc3c3c2c(c1=O)ccc3)C
InChI	1/C20H18N2O2/c1-21(2)10-11-22-19(23)16-9-5-8-15-14-7-4-3-6-13(14)12-17(18(15)16)20(22)24/h3-9,12H,10-11H2,1-2H3
InChI_3D	1S/C20H18N2O2/c1-21(2)10-11-22-19(23)16-9-5-8-15-14-7-4-3-6-13(14)12-17(18(15)16)20(22)24/h3-9,12H,10-11H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,20,19,8,9,10,11,13,14,12,15,16,22,21,23,24/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s8;d5s9;s6s10;d11;d7s12;d8s12;s13;s14;;;;s19;s15s16s19;s17s18s20;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;.0014,1.0126,0;3.473,3.0368,0;.8749,-.5054,0;.8727,1.5179,0;2.604,2.5267,0;4.3484,2.5419,0;2.6248,-.4979,0;1.7493,.005,0;1.7483,1.0172,0;2.6179,1.524,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;5.2458,1.0402,0;4.3788,-.4915,0;7.8715,-2.4602,0;8.7265,-.9539,0;6.1249,-.4729,0;6.9945,-.9665,0;5.2552,.0208,0;7.8642,-1.4602,0;6.1057,1.5506,0;4.3843,-1.4915,0;-.4332,-.2496,0;-.4317,1.2625,0;3.4689,3.5368,0;.876,-1.0054,0;.8712,2.0179,0;2.1684,2.7721,0;4.7795,2.7952,0;2.6261,-.9979,0;7.3715,-2.4638,0;8.3715,-2.4565,0;7.8751,-2.9601,0;8.9797,-1.385,0;8.4734,-.5227,0;9.1577,-.7007,0;5.878,-.9077,0;6.3717,-.038,0;6.7477,-1.4013,0;7.2413,-.5317,0;
Duplicates	CHEMBL105266_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105266_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105266_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105266_p0.sdf