CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6629 (2957)

Formula C₁₃H₉NO₄

MW 243.22

InChIKey VPNYHHBCMOYPCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.7183

PSA 53.72

MR 64.07

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.10591

PM7_Total_Energy_ev -3082.58021

PM7_Electronic_Energy_ev -18979.52917

PM7_Dipole_Debye 3.43886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -1.383

PM7_COSMO_Area_square_ang 240.28

PM7_COSMO_Volue_cubic_ang 257.08

PM7_Electron_Affinity_ev 1.383

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 3.4923318476499188

OPENEYE_Name 8-methoxy-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(cc3n2)OCO4)OC

Canonical_SMILES COc1c2cc3OCOc3cc2nc2c1cco2

InChI 1/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3

InChI_3D 1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3

AuxInfo 1/0/N:13,1,4,2,3,12,5,6,7,8,9,10,11,14,18,15,16,17/rA:27nCCCCCCCCCCCCCNOOOOHHHHHHHHH/rB:;;d1;s1;d2;d3s6;s2;s3d8;d5s6;s5;;;s7d11;s4s11;s8s12;s9s12;s10s13;s1;s2;s3;s4;s12;s12;s13;s13;s13;/rC:-.5987,-.8115,0;-4.162,-.9852,0;-4.162,1.0324,0;;-1.5555,-.4928,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.0327,-.4858,0;-5.0327,.5285,0;-2.4289,-.9912,0;-1.5481,.5155,0;-6.5938,.0214,0;-1.5699,-2.4952,0;-2.4204,1.0264,0;-.5868,.82,0;-5.9975,-.7992,0;-5.9974,.8422,0;-2.4336,-1.9912,0;-.4477,-1.2881,0;-4.1615,-1.4852,0;-4.1608,1.5324,0;.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;

Duplicates ChEBI6629

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6629.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6629.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6629.sdf

Formula	C₁₃H₉NO₄
MW	243.22
InChIKey	VPNYHHBCMOYPCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.7183
PSA	53.72
MR	64.07
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.10591
PM7_Total_Energy_ev	-3082.58021
PM7_Electronic_Energy_ev	-18979.52917
PM7_Dipole_Debye	3.43886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-1.383
PM7_COSMO_Area_square_ang	240.28
PM7_COSMO_Volue_cubic_ang	257.08
PM7_Electron_Affinity_ev	1.383
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	3.4923318476499188
OPENEYE_Name	8-methoxy-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(cc3n2)OCO4)OC
Canonical_SMILES	COc1c2cc3OCOc3cc2nc2c1cco2
InChI	1/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3
InChI_3D	1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3
AuxInfo	1/0/N:13,1,4,2,3,12,5,6,7,8,9,10,11,14,18,15,16,17/rA:27nCCCCCCCCCCCCCNOOOOHHHHHHHHH/rB:;;d1;s1;d2;d3s6;s2;s3d8;d5s6;s5;;;s7d11;s4s11;s8s12;s9s12;s10s13;s1;s2;s3;s4;s12;s12;s13;s13;s13;/rC:-.5987,-.8115,0;-4.162,-.9852,0;-4.162,1.0324,0;;-1.5555,-.4928,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.0327,-.4858,0;-5.0327,.5285,0;-2.4289,-.9912,0;-1.5481,.5155,0;-6.5938,.0214,0;-1.5699,-2.4952,0;-2.4204,1.0264,0;-.5868,.82,0;-5.9975,-.7992,0;-5.9974,.8422,0;-2.4336,-1.9912,0;-.4477,-1.2881,0;-4.1615,-1.4852,0;-4.1608,1.5324,0;.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;
Duplicates	ChEBI6629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6629.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6629.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6629.sdf