CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105939_t0 (6202)

Formula C₂₀H₁₅NO₆

MW 365.34

InChIKey XWRAYNZIEKQWQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.3181

PSA 76.11

MR 95.5505

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.47188

PM7_Total_Energy_ev -4614.1793

PM7_Electronic_Energy_ev -35165.33208

PM7_Dipole_Debye 3.89305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.561

PM7_COSMO_Area_square_ang 346.64

PM7_COSMO_Volue_cubic_ang 395.94

PM7_Electron_Affinity_ev 1.561

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -5.289

PM7_Electronigativity_ev 5.289

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 3.751813438841202

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

SMILES c1cc(c(cc1c2c3cc4c(cc3nc5c2C(=O)OC5)OCO4)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1c2C(=O)OCc2nc2c1cc1OCOc1c2

InChI 1/C20H15NO6/c1-23-14-4-3-10(5-15(14)24-2)18-11-6-16-17(27-9-26-16)7-12(11)21-13-8-25-20(22)19(13)18/h3-7H,8-9H2,1-2H3

InChI_3D 1S/C20H15NO6/c1-23-14-4-3-10(5-15(14)24-2)18-11-6-16-17(27-9-26-16)7-12(11)21-13-8-25-20(22)19(13)18/h3-7H,8-9H2,1-2H3

AuxInfo 1/0/N:19,20,1,2,4,3,5,17,18,7,6,10,15,13,14,11,12,8,9,16,21,22,26,27,25,23,24/rA:42nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s6s7;d8;d5s6;s3;s5d11;s2;s4d13;s9;s9;s15;;;;s10d15;d16;s11s18;s12s18;s16s17;s13s19;s14s20;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-3.2942,-3.2355,0;-3.2888,-4.2355,0;-2.4289,-.9912,0;-5.0293,-3.24,0;-2.4204,1.0264,0;-3.2957,-.4858,0;-4.1601,-2.7352,0;-4.162,-.9852,0;-5.0327,-.4858,0;-3.2914,.523,0;-1.5555,-.4928,0;-1.5481,.5155,0;-4.158,-4.7404,0;-5.0327,-4.2452,0;-5.0327,.5285,0;-5.9975,-.7992,0;-5.9974,.8422,0;;-3.2838,-6.2356,0;-5.8949,-5.7474,0;-4.162,1.0324,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-4.1525,-5.7403,0;-5.8975,-4.7474,0;-2.8618,-2.9844,0;-2.8548,-4.4838,0;-2.4312,-1.4912,0;-5.4622,-2.9898,0;-2.419,1.5264,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-3.5314,-6.67,0;-3.0361,-5.8012,0;-2.8494,-6.4832,0;-5.3949,-5.7461,0;-6.3949,-5.7486,0;-5.8936,-6.2474,0;

Duplicates CHEMBL105939_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105939_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105939_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105939_t0.sdf

Formula	C₂₀H₁₅NO₆
MW	365.34
InChIKey	XWRAYNZIEKQWQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.3181
PSA	76.11
MR	95.5505
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.47188
PM7_Total_Energy_ev	-4614.1793
PM7_Electronic_Energy_ev	-35165.33208
PM7_Dipole_Debye	3.89305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.561
PM7_COSMO_Area_square_ang	346.64
PM7_COSMO_Volue_cubic_ang	395.94
PM7_Electron_Affinity_ev	1.561
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-5.289
PM7_Electronigativity_ev	5.289
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	3.751813438841202
OPENEYE_Name	8-(3,4-dimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one
SMILES	c1cc(c(cc1c2c3cc4c(cc3nc5c2C(=O)OC5)OCO4)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1c2C(=O)OCc2nc2c1cc1OCOc1c2
InChI	1/C20H15NO6/c1-23-14-4-3-10(5-15(14)24-2)18-11-6-16-17(27-9-26-16)7-12(11)21-13-8-25-20(22)19(13)18/h3-7H,8-9H2,1-2H3
InChI_3D	1S/C20H15NO6/c1-23-14-4-3-10(5-15(14)24-2)18-11-6-16-17(27-9-26-16)7-12(11)21-13-8-25-20(22)19(13)18/h3-7H,8-9H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,4,3,5,17,18,7,6,10,15,13,14,11,12,8,9,16,21,22,26,27,25,23,24/rA:42nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s6s7;d8;d5s6;s3;s5d11;s2;s4d13;s9;s9;s15;;;;s10d15;d16;s11s18;s12s18;s16s17;s13s19;s14s20;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-3.2942,-3.2355,0;-3.2888,-4.2355,0;-2.4289,-.9912,0;-5.0293,-3.24,0;-2.4204,1.0264,0;-3.2957,-.4858,0;-4.1601,-2.7352,0;-4.162,-.9852,0;-5.0327,-.4858,0;-3.2914,.523,0;-1.5555,-.4928,0;-1.5481,.5155,0;-4.158,-4.7404,0;-5.0327,-4.2452,0;-5.0327,.5285,0;-5.9975,-.7992,0;-5.9974,.8422,0;;-3.2838,-6.2356,0;-5.8949,-5.7474,0;-4.162,1.0324,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-4.1525,-5.7403,0;-5.8975,-4.7474,0;-2.8618,-2.9844,0;-2.8548,-4.4838,0;-2.4312,-1.4912,0;-5.4622,-2.9898,0;-2.419,1.5264,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-3.5314,-6.67,0;-3.0361,-5.8012,0;-2.8494,-6.4832,0;-5.3949,-5.7461,0;-6.3949,-5.7486,0;-5.8936,-6.2474,0;
Duplicates	CHEMBL105939_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105939_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105939_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105939_t0.sdf