CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102206_p0 (2367)

Formula C₂₀H₁₉NO₃

MW 321.38

InChIKey OFJAKVJOIVSYNQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.5342

PSA 46.59

MR 96.852

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.33887

PM7_Total_Energy_ev -3783.52467

PM7_Electronic_Energy_ev -28284.17924

PM7_Dipole_Debye 5.79439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 340.88

PM7_COSMO_Volue_cubic_ang 384.37

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 3.200292378449409

OPENEYE_Name 3-(diethylaminomethyl)benzofuro[3,2-g]chromen-2-one

SMILES c1ccc2c(c1)c3cc4c(cc3o2)oc(=O)c(c4)CN(CC)CC

Canonical_SMILES CCN(Cc1cc2cc3c(cc2oc1=O)oc1c3cccc1)CC

InChI 1/C20H19NO3/c1-3-21(4-2)12-14-9-13-10-16-15-7-5-6-8-17(15)23-19(16)11-18(13)24-20(14)22/h5-11H,3-4,12H2,1-2H3

InChI_3D 1S/C20H19NO3/c1-3-21(4-2)12-14-9-13-10-16-15-7-5-6-8-17(15)23-19(16)11-18(13)24-20(14)22/h5-11H,3-4,12H2,1-2H3

AuxInfo 1/0/N:16,17,19,20,1,2,3,4,13,5,6,18,9,14,7,8,10,12,11,15,21,22,23,24/E:(1,2)(3,4)/rA:43nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5;d4s7;d6s8;s6d9;s9;d13;s14;;;s14;s16;s17;s18s19s20;d15;s10s11;s12s15;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;2.6102,-1.5042,0;2.6115,.5047,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;5.2154,.0036,0;3.4792,.0014,0;1.7424,.0018,0;.8754,-1.5086,0;.0042,-1.0111,0;;-1.7145,-4.0188,0;-3.4599,-1.0265,0;-.8596,-1.5149,0;-1.7189,-3.0188,0;-2.5916,-1.5226,0;-1.7234,-2.0188,0;-.8671,.498,0;4.3407,.5126,0;.8719,.5038,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;2.6108,-2.0042,0;2.6118,1.0047,0;.8772,-2.0086,0;-1.2145,-4.0165,0;-2.2145,-4.021,0;-1.7123,-4.5188,0;-3.2118,-.5924,0;-3.7079,-1.4606,0;-3.894,-.7784,0;-.6077,-1.9468,0;-1.1115,-1.083,0;-2.2189,-3.021,0;-1.2189,-3.0166,0;-2.3436,-1.0885,0;-2.8397,-1.9568,0;

Duplicates CHEMBL102206_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102206_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102206_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102206_p0.sdf

Formula	C₂₀H₁₉NO₃
MW	321.38
InChIKey	OFJAKVJOIVSYNQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.5342
PSA	46.59
MR	96.852
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.33887
PM7_Total_Energy_ev	-3783.52467
PM7_Electronic_Energy_ev	-28284.17924
PM7_Dipole_Debye	5.79439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	340.88
PM7_COSMO_Volue_cubic_ang	384.37
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	3.200292378449409
OPENEYE_Name	3-(diethylaminomethyl)benzofuro[3,2-g]chromen-2-one
SMILES	c1ccc2c(c1)c3cc4c(cc3o2)oc(=O)c(c4)CN(CC)CC
Canonical_SMILES	CCN(Cc1cc2cc3c(cc2oc1=O)oc1c3cccc1)CC
InChI	1/C20H19NO3/c1-3-21(4-2)12-14-9-13-10-16-15-7-5-6-8-17(15)23-19(16)11-18(13)24-20(14)22/h5-11H,3-4,12H2,1-2H3
InChI_3D	1S/C20H19NO3/c1-3-21(4-2)12-14-9-13-10-16-15-7-5-6-8-17(15)23-19(16)11-18(13)24-20(14)22/h5-11H,3-4,12H2,1-2H3
AuxInfo	1/0/N:16,17,19,20,1,2,3,4,13,5,6,18,9,14,7,8,10,12,11,15,21,22,23,24/E:(1,2)(3,4)/rA:43nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5;d4s7;d6s8;s6d9;s9;d13;s14;;;s14;s16;s17;s18s19s20;d15;s10s11;s12s15;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;2.6102,-1.5042,0;2.6115,.5047,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;5.2154,.0036,0;3.4792,.0014,0;1.7424,.0018,0;.8754,-1.5086,0;.0042,-1.0111,0;;-1.7145,-4.0188,0;-3.4599,-1.0265,0;-.8596,-1.5149,0;-1.7189,-3.0188,0;-2.5916,-1.5226,0;-1.7234,-2.0188,0;-.8671,.498,0;4.3407,.5126,0;.8719,.5038,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;2.6108,-2.0042,0;2.6118,1.0047,0;.8772,-2.0086,0;-1.2145,-4.0165,0;-2.2145,-4.021,0;-1.7123,-4.5188,0;-3.2118,-.5924,0;-3.7079,-1.4606,0;-3.894,-.7784,0;-.6077,-1.9468,0;-1.1115,-1.083,0;-2.2189,-3.021,0;-1.2189,-3.0166,0;-2.3436,-1.0885,0;-2.8397,-1.9568,0;
Duplicates	CHEMBL102206_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102206_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102206_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102206_p0.sdf