CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105939_t1 (6203)

Formula C₂₀H₁₅NO₆

MW 365.34

InChIKey LINUAYILKNCLCI-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 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.0995

PSA 83.18

MR 98.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.72023

PM7_Total_Energy_ev -4612.49355

PM7_Electronic_Energy_ev -35145.513

PM7_Dipole_Debye 5.4578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.803

PM7_LUMO_Energy_ev -1.649

PM7_COSMO_Area_square_ang 347.46

PM7_COSMO_Volue_cubic_ang 396

PM7_Electron_Affinity_ev 1.649

PM7_Ionization_Energy_ev 7.803

PM7_Energy_Gap_ev 6.154

PM7_Global_Hardness_ev 3.077

PM7_Global_Softness_ev 0.3249918752031199

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -0.76925

PM7_Electrophilicity_ev 3.6293591160220995

OPENEYE_Name 8-(3,4-dimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3,6,8,10,15-hexaen-6-ol

SMILES c1cc(c(cc1c2c3cc4c(cc3nc5c2c(oc5)O)OCO4)OC)OC

Canonical_SMILES COc1ccc(cc1OC)c1c2cc3OCOc3cc2nc2c1c(O)oc2

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/h3-8,22H,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/h3-8,22H,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;;;;s3;s1d4;d6s7;s8;s5s6;d3;d5s11;s2;s4d13;s9;d9;d15;;;;d10s15;s16;s11s18;s12s18;s16s17;s13s19;s14s20;s1;s2;s3;s4;s5;s17;s18;s18;s19;s19;s19;s20;s20;s20;s22;/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;-6.1518,1.3177,0;.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;-6.7956,-1.8542,0;

Duplicates CHEMBL105939_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105939_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105939_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105939_t1.sdf

Formula	C₂₀H₁₅NO₆
MW	365.34
InChIKey	LINUAYILKNCLCI-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	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.0995
PSA	83.18
MR	98.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.72023
PM7_Total_Energy_ev	-4612.49355
PM7_Electronic_Energy_ev	-35145.513
PM7_Dipole_Debye	5.4578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.803
PM7_LUMO_Energy_ev	-1.649
PM7_COSMO_Area_square_ang	347.46
PM7_COSMO_Volue_cubic_ang	396
PM7_Electron_Affinity_ev	1.649
PM7_Ionization_Energy_ev	7.803
PM7_Energy_Gap_ev	6.154
PM7_Global_Hardness_ev	3.077
PM7_Global_Softness_ev	0.3249918752031199
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-0.76925
PM7_Electrophilicity_ev	3.6293591160220995
OPENEYE_Name	8-(3,4-dimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3,6,8,10,15-hexaen-6-ol
SMILES	c1cc(c(cc1c2c3cc4c(cc3nc5c2c(oc5)O)OCO4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)c1c2cc3OCOc3cc2nc2c1c(O)oc2
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/h3-8,22H,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/h3-8,22H,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;;;;s3;s1d4;d6s7;s8;s5s6;d3;d5s11;s2;s4d13;s9;d9;d15;;;;d10s15;s16;s11s18;s12s18;s16s17;s13s19;s14s20;s1;s2;s3;s4;s5;s17;s18;s18;s19;s19;s19;s20;s20;s20;s22;/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;-6.1518,1.3177,0;.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;-6.7956,-1.8542,0;
Duplicates	CHEMBL105939_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105939_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105939_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105939_t1.sdf