CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108633_t1 (9252)

Formula C₂₁H₁₇NO₇

MW 395.37

InChIKey VFKWBTIUESDAFW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.1081

PSA 92.41

MR 104.513

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.58417

PM7_Total_Energy_ev -5057.21037

PM7_Electronic_Energy_ev -40455.18479

PM7_Dipole_Debye 5.36427

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.825

PM7_LUMO_Energy_ev -1.683

PM7_COSMO_Area_square_ang 364.36

PM7_COSMO_Volue_cubic_ang 430.79

PM7_Electron_Affinity_ev 1.683

PM7_Ionization_Energy_ev 7.825

PM7_Energy_Gap_ev 6.142

PM7_Global_Hardness_ev 3.071

PM7_Global_Softness_ev 0.32562683165092804

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -0.76775

PM7_Electrophilicity_ev 3.679667209378053

OPENEYE_Name 8-(3,4,5-trimethoxyphenyl)-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 c1c2c(c3c(coc3O)nc2cc4c1OCO4)c5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)c1c2cc3OCOc3cc2nc2c1c(O)oc2

InChI 1/C21H17NO7/c1-24-16-4-10(5-17(25-2)20(16)26-3)18-11-6-14-15(29-9-28-14)7-12(11)22-13-8-27-21(23)19(13)18/h4-8,23H,9H2,1-3H3

InChI_3D 1S/C21H17NO7/c1-24-16-4-10(5-17(25-2)20(16)26-3)18-11-6-14-15(29-9-28-14)7-12(11)22-13-8-27-21(23)19(13)18/h4-8,23H,9H2,1-3H3

AuxInfo 1/0/N:19,20,21,2,3,1,4,17,18,6,5,9,15,10,11,12,13,7,8,14,16,22,23,27,28,29,26,24,25/E:(1,2)(4,5)(16,17)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;d5s6;s7;s4s5;d1;d4s10;s2;d3;d12s13;s8;d8;d15;;;;;d9s15;s16;s10s18;s11s18;s16s17;s12s19;s13s20;s14s21;s1;s2;s3;s4;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-2.4289,-.9912,0;-5.027,-3.2336,0;-3.292,-3.2317,0;-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;-5.0259,-4.2388,0;-3.2909,-4.2369,0;-4.1579,-4.7456,0;-5.0327,.5285,0;-5.9975,-.7992,0;-5.9974,.8422,0;;-6.758,-4.2356,0;-2.4189,-5.7334,0;-5.0223,-6.2465,0;-4.162,1.0324,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-5.8929,-4.7372,0;-2.4229,-4.7334,0;-4.1568,-5.7456,0;-2.4312,-1.4912,0;-5.46,-2.9835,0;-2.8597,-2.9806,0;-2.419,1.5264,0;-6.1518,1.3177,0;.374,.3319,0;.3691,-.3373,0;-6.5072,-3.8031,0;-7.0088,-4.6682,0;-7.1905,-3.9848,0;-1.9189,-5.7314,0;-2.9188,-5.7355,0;-2.4168,-6.2334,0;-5.2727,-5.8138,0;-4.7718,-6.6793,0;-5.455,-6.497,0;-6.7956,-1.8542,0;

Duplicates CHEMBL108633_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108633_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108633_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108633_t1.sdf

Formula	C₂₁H₁₇NO₇
MW	395.37
InChIKey	VFKWBTIUESDAFW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.1081
PSA	92.41
MR	104.513
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.58417
PM7_Total_Energy_ev	-5057.21037
PM7_Electronic_Energy_ev	-40455.18479
PM7_Dipole_Debye	5.36427
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.825
PM7_LUMO_Energy_ev	-1.683
PM7_COSMO_Area_square_ang	364.36
PM7_COSMO_Volue_cubic_ang	430.79
PM7_Electron_Affinity_ev	1.683
PM7_Ionization_Energy_ev	7.825
PM7_Energy_Gap_ev	6.142
PM7_Global_Hardness_ev	3.071
PM7_Global_Softness_ev	0.32562683165092804
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-0.76775
PM7_Electrophilicity_ev	3.679667209378053
OPENEYE_Name	8-(3,4,5-trimethoxyphenyl)-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	c1c2c(c3c(coc3O)nc2cc4c1OCO4)c5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)c1c2cc3OCOc3cc2nc2c1c(O)oc2
InChI	1/C21H17NO7/c1-24-16-4-10(5-17(25-2)20(16)26-3)18-11-6-14-15(29-9-28-14)7-12(11)22-13-8-27-21(23)19(13)18/h4-8,23H,9H2,1-3H3
InChI_3D	1S/C21H17NO7/c1-24-16-4-10(5-17(25-2)20(16)26-3)18-11-6-14-15(29-9-28-14)7-12(11)22-13-8-27-21(23)19(13)18/h4-8,23H,9H2,1-3H3
AuxInfo	1/0/N:19,20,21,2,3,1,4,17,18,6,5,9,15,10,11,12,13,7,8,14,16,22,23,27,28,29,26,24,25/E:(1,2)(4,5)(16,17)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;d5s6;s7;s4s5;d1;d4s10;s2;d3;d12s13;s8;d8;d15;;;;;d9s15;s16;s10s18;s11s18;s16s17;s12s19;s13s20;s14s21;s1;s2;s3;s4;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-2.4289,-.9912,0;-5.027,-3.2336,0;-3.292,-3.2317,0;-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;-5.0259,-4.2388,0;-3.2909,-4.2369,0;-4.1579,-4.7456,0;-5.0327,.5285,0;-5.9975,-.7992,0;-5.9974,.8422,0;;-6.758,-4.2356,0;-2.4189,-5.7334,0;-5.0223,-6.2465,0;-4.162,1.0324,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-5.8929,-4.7372,0;-2.4229,-4.7334,0;-4.1568,-5.7456,0;-2.4312,-1.4912,0;-5.46,-2.9835,0;-2.8597,-2.9806,0;-2.419,1.5264,0;-6.1518,1.3177,0;.374,.3319,0;.3691,-.3373,0;-6.5072,-3.8031,0;-7.0088,-4.6682,0;-7.1905,-3.9848,0;-1.9189,-5.7314,0;-2.9188,-5.7355,0;-2.4168,-6.2334,0;-5.2727,-5.8138,0;-4.7718,-6.6793,0;-5.455,-6.497,0;-6.7956,-1.8542,0;
Duplicates	CHEMBL108633_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108633_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108633_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108633_t1.sdf