CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108301_s0_t1 (8862)

Formula C₁₉H₁₅NO₅

MW 337.33

InChIKey WACOQNLLXUCBPN-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 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.0977

PSA 73.09

MR 93.2627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.37267

PM7_Total_Energy_ev -4195.9777

PM7_Electronic_Energy_ev -31284.28998

PM7_Dipole_Debye 2.24686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.927

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 325.1

PM7_COSMO_Volue_cubic_ang 368.58

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 7.927

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.03

PM7_Electronigativity_ev 4.03

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 2.0837695663330766

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),3,6,9,11(15)-pentaen-6-ol

SMILES c1cc(ccc1C2c3cc4c(cc3Nc5c2c(oc5)O)OCO4)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1c2cc3OCOc3cc2Nc2c1c(O)oc2

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/h2-8,17,20-21H,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/h2-8,17,20-21H,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;d15;;s7s8s13;;s9s15;s10s17;s11s17;s14s16;s14;s12s19;s1;s2;s3;s4;s5;s6;s16;s17;s17;s18;s19;s19;s19;s20;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;-6.1518,1.3178,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-.2026,-3.9638,0;-.0284,-4.9485,0;.3769,-4.3691,0;-4.1608,1.5324,0;-5.972,-2.1218,0;

Duplicates CHEMBL108301_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108301_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108301_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108301_s0_t1.sdf

Formula	C₁₉H₁₅NO₅
MW	337.33
InChIKey	WACOQNLLXUCBPN-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	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.0977
PSA	73.09
MR	93.2627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.37267
PM7_Total_Energy_ev	-4195.9777
PM7_Electronic_Energy_ev	-31284.28998
PM7_Dipole_Debye	2.24686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.927
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	325.1
PM7_COSMO_Volue_cubic_ang	368.58
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	7.927
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.03
PM7_Electronigativity_ev	4.03
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	2.0837695663330766
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),3,6,9,11(15)-pentaen-6-ol
SMILES	c1cc(ccc1C2c3cc4c(cc3Nc5c2c(oc5)O)OCO4)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1c2cc3OCOc3cc2Nc2c1c(O)oc2
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/h2-8,17,20-21H,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/h2-8,17,20-21H,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;d15;;s7s8s13;;s9s15;s10s17;s11s17;s14s16;s14;s12s19;s1;s2;s3;s4;s5;s6;s16;s17;s17;s18;s19;s19;s19;s20;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;-6.1518,1.3178,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-.2026,-3.9638,0;-.0284,-4.9485,0;.3769,-4.3691,0;-4.1608,1.5324,0;-5.972,-2.1218,0;
Duplicates	CHEMBL108301_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108301_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108301_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108301_s0_t1.sdf