CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5093 (2144)

Formula C₁₄H₁₁NO₅

MW 273.24

InChIKey IMJCEVWDXKCHOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.7269

PSA 62.95

MR 70.562

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.38104

PM7_Total_Energy_ev -3527.22914

PM7_Electronic_Energy_ev -23298.5004

PM7_Dipole_Debye 2.53952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev -1.325

PM7_COSMO_Area_square_ang 265.04

PM7_COSMO_Volue_cubic_ang 287.44

PM7_Electron_Affinity_ev 1.325

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 6.971

PM7_Global_Hardness_ev 3.4855

PM7_Global_Softness_ev 0.2869028833739779

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -0.871375

PM7_Electrophilicity_ev 3.31959693731172

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

SMILES c1coc2c1c(c3cc4c(c(c3n2)OC)OCO4)OC

Canonical_SMILES COc1c2OCOc2cc2c1nc1occc1c2OC

InChI 1/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3

InChI_3D 1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3

AuxInfo 1/0/N:13,14,1,3,2,12,4,5,7,6,9,8,10,11,15,19,20,16,17,18/rA:31nCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:;d1;s1;d2;s5;s2;d7;d4s5;d6s8;s4;;;;s6d11;s3s11;s7s12;s8s12;s9s13;s10s14;s1;s2;s3;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.5987,-.8115,0;-4.162,-.9852,0;;-1.5555,-.4928,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.0327,-.4858,0;-5.0327,.5285,0;-2.4289,-.9912,0;-4.162,1.0324,0;-1.5481,.5155,0;-6.5938,.0214,0;-1.5699,-2.4952,0;-5.0244,2.5345,0;-2.4204,1.0264,0;-.5868,.82,0;-5.9975,-.7992,0;-5.9974,.8422,0;-2.4336,-1.9912,0;-4.1596,2.0324,0;-.4477,-1.2881,0;-4.1615,-1.4852,0;.5,-.0036,0;-6.9654,-.3132,0;-6.9654,.356,0;-1.8219,-2.9271,0;-1.3179,-2.0634,0;-1.138,-2.7472,0;-5.2755,2.102,0;-4.7734,2.9669,0;-5.4569,2.7855,0;

Duplicates ChEBI5093

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5093.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5093.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5093.sdf

Formula	C₁₄H₁₁NO₅
MW	273.24
InChIKey	IMJCEVWDXKCHOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.7269
PSA	62.95
MR	70.562
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.38104
PM7_Total_Energy_ev	-3527.22914
PM7_Electronic_Energy_ev	-23298.5004
PM7_Dipole_Debye	2.53952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	-1.325
PM7_COSMO_Area_square_ang	265.04
PM7_COSMO_Volue_cubic_ang	287.44
PM7_Electron_Affinity_ev	1.325
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	6.971
PM7_Global_Hardness_ev	3.4855
PM7_Global_Softness_ev	0.2869028833739779
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-0.871375
PM7_Electrophilicity_ev	3.31959693731172
OPENEYE_Name	8,16-dimethoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(16),2,5,7,9,11(15)-hexaene
SMILES	c1coc2c1c(c3cc4c(c(c3n2)OC)OCO4)OC
Canonical_SMILES	COc1c2OCOc2cc2c1nc1occc1c2OC
InChI	1/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3
InChI_3D	1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3
AuxInfo	1/0/N:13,14,1,3,2,12,4,5,7,6,9,8,10,11,15,19,20,16,17,18/rA:31nCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:;d1;s1;d2;s5;s2;d7;d4s5;d6s8;s4;;;;s6d11;s3s11;s7s12;s8s12;s9s13;s10s14;s1;s2;s3;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.5987,-.8115,0;-4.162,-.9852,0;;-1.5555,-.4928,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.0327,-.4858,0;-5.0327,.5285,0;-2.4289,-.9912,0;-4.162,1.0324,0;-1.5481,.5155,0;-6.5938,.0214,0;-1.5699,-2.4952,0;-5.0244,2.5345,0;-2.4204,1.0264,0;-.5868,.82,0;-5.9975,-.7992,0;-5.9974,.8422,0;-2.4336,-1.9912,0;-4.1596,2.0324,0;-.4477,-1.2881,0;-4.1615,-1.4852,0;.5,-.0036,0;-6.9654,-.3132,0;-6.9654,.356,0;-1.8219,-2.9271,0;-1.3179,-2.0634,0;-1.138,-2.7472,0;-5.2755,2.102,0;-4.7734,2.9669,0;-5.4569,2.7855,0;
Duplicates	ChEBI5093
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5093.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5093.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5093.sdf