CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108301_s0_t0 (8861)

Formula C₁₉H₁₅NO₅

MW 337.33

InChIKey BJAXFXCKENIAGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.8773

PSA 69.51

MR 93.3608

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.35604

PM7_Total_Energy_ev -4196.07647

PM7_Electronic_Energy_ev -31186.45513

PM7_Dipole_Debye 1.99228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 326.59

PM7_COSMO_Volue_cubic_ang 368.98

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.548

PM7_Electronigativity_ev 4.548

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 2.6890670826833074

OPENEYE_Name (8~{R})-8-(4-methoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(16),2,6,9,11(15)-pentaen-6-ol

SMILES c1cc(ccc1C2c3cc4c(cc3N=C5C2=C(OC5)O)OCO4)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1C2=C(O)OCC2=Nc2c1cc1OCOc1c2

InChI 1/C19H15NO5/c1-22-11-4-2-10(3-5-11)17-12-6-15-16(25-9-24-15)7-13(12)20-14-8-23-19(21)18(14)17/h2-7,17,21H,8-9H2,1H3

InChI_3D 1S/C19H15NO5/c1-22-11-4-2-10(3-5-11)17-12-6-15-16(25-9-24-15)7-13(12)20-14-8-23-19(21)18(14)17/h2-7,17,21H,8-9H2,1H3/t17-/m1/s1

AuxInfo 1/0/N:19,1,2,3,4,5,6,16,17,7,12,8,9,15,10,11,18,13,14,20,24,25,23,21,22/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s5;s6d10;s3d4;;d13;s13;s15;;s7s8s13;;s9d15;s10s17;s11s17;s14s16;s14;s12s19;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s19;s19;s24;/rC:-2.0522,-2.1482,0;-3.3807,-3.2641,0;-1.4057,-2.9179,0;-2.7342,-4.0338,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-3.0364,-2.3252,0;-3.2957,-.4858,0;-3.2914,.523,0;-1.5555,-.4928,0;-1.5481,.5155,0;-1.7434,-3.8646,0;-5.0327,-.4858,0;-5.9975,-.7992,0;-5.0327,.5285,0;-5.9974,.8422,0;;-4.162,-.9852,0;-.1155,-4.4562,0;-4.162,1.0324,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-6.3065,-1.7503,0;-1.1002,-4.6303,0;-1.8821,-1.678,0;-3.8732,-3.3505,0;-.9136,-2.8294,0;-2.9063,-4.5032,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-.2026,-3.9638,0;-.0284,-4.9485,0;.3769,-4.3691,0;-5.972,-2.1218,0;

Duplicates CHEMBL108301_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108301_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108301_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108301_s0_t0.sdf

Formula	C₁₉H₁₅NO₅
MW	337.33
InChIKey	BJAXFXCKENIAGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.8773
PSA	69.51
MR	93.3608
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.35604
PM7_Total_Energy_ev	-4196.07647
PM7_Electronic_Energy_ev	-31186.45513
PM7_Dipole_Debye	1.99228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	326.59
PM7_COSMO_Volue_cubic_ang	368.98
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.548
PM7_Electronigativity_ev	4.548
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	2.6890670826833074
OPENEYE_Name	(8~{R})-8-(4-methoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(16),2,6,9,11(15)-pentaen-6-ol
SMILES	c1cc(ccc1C2c3cc4c(cc3N=C5C2=C(OC5)O)OCO4)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1C2=C(O)OCC2=Nc2c1cc1OCOc1c2
InChI	1/C19H15NO5/c1-22-11-4-2-10(3-5-11)17-12-6-15-16(25-9-24-15)7-13(12)20-14-8-23-19(21)18(14)17/h2-7,17,21H,8-9H2,1H3
InChI_3D	1S/C19H15NO5/c1-22-11-4-2-10(3-5-11)17-12-6-15-16(25-9-24-15)7-13(12)20-14-8-23-19(21)18(14)17/h2-7,17,21H,8-9H2,1H3/t17-/m1/s1
AuxInfo	1/0/N:19,1,2,3,4,5,6,16,17,7,12,8,9,15,10,11,18,13,14,20,24,25,23,21,22/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s5;s6d10;s3d4;;d13;s13;s15;;s7s8s13;;s9d15;s10s17;s11s17;s14s16;s14;s12s19;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s19;s19;s24;/rC:-2.0522,-2.1482,0;-3.3807,-3.2641,0;-1.4057,-2.9179,0;-2.7342,-4.0338,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-3.0364,-2.3252,0;-3.2957,-.4858,0;-3.2914,.523,0;-1.5555,-.4928,0;-1.5481,.5155,0;-1.7434,-3.8646,0;-5.0327,-.4858,0;-5.9975,-.7992,0;-5.0327,.5285,0;-5.9974,.8422,0;;-4.162,-.9852,0;-.1155,-4.4562,0;-4.162,1.0324,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-6.3065,-1.7503,0;-1.1002,-4.6303,0;-1.8821,-1.678,0;-3.8732,-3.3505,0;-.9136,-2.8294,0;-2.9063,-4.5032,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-.2026,-3.9638,0;-.0284,-4.9485,0;.3769,-4.3691,0;-5.972,-2.1218,0;
Duplicates	CHEMBL108301_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108301_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108301_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108301_s0_t0.sdf