CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186082 (2527911)

Formula C₁₈H₁₂N₂O₃

MW 304.3

InChIKey IMPABAXTBFQROU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.6735

PSA 53.47

MR 87.105

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.42024

PM7_Total_Energy_ev -3628.05835

PM7_Electronic_Energy_ev -25136.22885

PM7_Dipole_Debye 3.06943

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -1.87

PM7_COSMO_Area_square_ang 301.41

PM7_COSMO_Volue_cubic_ang 330.29

PM7_Electron_Affinity_ev 1.87

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 6.869

PM7_Global_Hardness_ev 3.4345

PM7_Global_Softness_ev 0.29116319697190274

PM7_Chemical_Potential_ev -5.3045

PM7_Electronigativity_ev 5.3045

PM7_Back_Donation_Energy_ev -0.858625

PM7_Electrophilicity_ev 4.096334291745523

OPENEYE_Name 17-methoxy-5,7-dioxa-11,12-diazapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),9,11,14(19),15,17,20-nonaene

SMILES c1cc2c3cc4c(cc3nnc2c5c1cc(cc5)OC)OCO4

Canonical_SMILES COc1ccc2c(c1)ccc1c2nnc2c1cc1c(c2)OCO1

InChI 1/C18H12N2O3/c1-21-11-3-5-12-10(6-11)2-4-13-14-7-16-17(23-9-22-16)8-15(14)19-20-18(12)13/h2-8H,9H2,1H3

InChI_3D 1S/C18H12N2O3/c1-21-11-3-5-12-10(6-11)2-4-13-14-7-16-17(23-9-22-16)8-15(14)19-20-18(12)13/h2-8H,9H2,1H3

AuxInfo 1/0/N:18,1,4,2,3,6,5,7,17,8,16,10,9,11,12,14,15,13,19,20,23,21,22/rA:35nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;d3;;;;s1s6;s2;s3d8;d5s9;d7s11;d9s10;s5;s7d14;s4d6;;;s12;s13d19;s14s17;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;/rC:;-.5,.866,0;2.5,.866,0;3,0,0;-1.5,2.5981,0;1.5,-.866,0;-.5,4.3301,0;1,0,0;0,1.7321,0;1.5,.866,0;-.5,2.5981,0;0,3.4641,0;1,1.7321,0;-2,3.4641,0;-1.5,4.3301,0;2.5,-.866,0;-3.0827,4.6665,0;4,-1.7321,0;1,3.4641,0;1.5,2.5981,0;-2.9781,3.672,0;-2.1691,5.0733,0;3,-1.7321,0;-.25,-.433,0;-1,.866,0;2.75,1.299,0;3.5,0,0;-1.75,2.1651,0;1.25,-1.299,0;-.25,4.7631,0;-3.5717,4.5626,0;-3.2372,5.1421,0;4,-2.2321,0;4,-1.2321,0;4.5,-1.7321,0;

Duplicates CHEMBL5186082

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186082.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186082.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186082.sdf

Formula	C₁₈H₁₂N₂O₃
MW	304.3
InChIKey	IMPABAXTBFQROU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.6735
PSA	53.47
MR	87.105
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.42024
PM7_Total_Energy_ev	-3628.05835
PM7_Electronic_Energy_ev	-25136.22885
PM7_Dipole_Debye	3.06943
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-1.87
PM7_COSMO_Area_square_ang	301.41
PM7_COSMO_Volue_cubic_ang	330.29
PM7_Electron_Affinity_ev	1.87
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	6.869
PM7_Global_Hardness_ev	3.4345
PM7_Global_Softness_ev	0.29116319697190274
PM7_Chemical_Potential_ev	-5.3045
PM7_Electronigativity_ev	5.3045
PM7_Back_Donation_Energy_ev	-0.858625
PM7_Electrophilicity_ev	4.096334291745523
OPENEYE_Name	17-methoxy-5,7-dioxa-11,12-diazapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),9,11,14(19),15,17,20-nonaene
SMILES	c1cc2c3cc4c(cc3nnc2c5c1cc(cc5)OC)OCO4
Canonical_SMILES	COc1ccc2c(c1)ccc1c2nnc2c1cc1c(c2)OCO1
InChI	1/C18H12N2O3/c1-21-11-3-5-12-10(6-11)2-4-13-14-7-16-17(23-9-22-16)8-15(14)19-20-18(12)13/h2-8H,9H2,1H3
InChI_3D	1S/C18H12N2O3/c1-21-11-3-5-12-10(6-11)2-4-13-14-7-16-17(23-9-22-16)8-15(14)19-20-18(12)13/h2-8H,9H2,1H3
AuxInfo	1/0/N:18,1,4,2,3,6,5,7,17,8,16,10,9,11,12,14,15,13,19,20,23,21,22/rA:35nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;d3;;;;s1s6;s2;s3d8;d5s9;d7s11;d9s10;s5;s7d14;s4d6;;;s12;s13d19;s14s17;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;/rC:;-.5,.866,0;2.5,.866,0;3,0,0;-1.5,2.5981,0;1.5,-.866,0;-.5,4.3301,0;1,0,0;0,1.7321,0;1.5,.866,0;-.5,2.5981,0;0,3.4641,0;1,1.7321,0;-2,3.4641,0;-1.5,4.3301,0;2.5,-.866,0;-3.0827,4.6665,0;4,-1.7321,0;1,3.4641,0;1.5,2.5981,0;-2.9781,3.672,0;-2.1691,5.0733,0;3,-1.7321,0;-.25,-.433,0;-1,.866,0;2.75,1.299,0;3.5,0,0;-1.75,2.1651,0;1.25,-1.299,0;-.25,4.7631,0;-3.5717,4.5626,0;-3.2372,5.1421,0;4,-2.2321,0;4,-1.2321,0;4.5,-1.7321,0;
Duplicates	CHEMBL5186082
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186082.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186082.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186082.sdf