CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5620 (2396)

Formula C₁₃H₁₁NO₄

MW 245.23

InChIKey LJKPBWHZRNQEMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.7038

PSA 64.72

MR 66.522

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.09025

PM7_Total_Energy_ev -3109.93965

PM7_Electronic_Energy_ev -19675.10186

PM7_Dipole_Debye 5.65293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 250.53

PM7_COSMO_Volue_cubic_ang 272.16

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 7.197

PM7_Global_Hardness_ev 3.5985

PM7_Global_Softness_ev 0.2778935667639294

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -0.899625

PM7_Electrophilicity_ev 3.3956082048075586

OPENEYE_Name 4,8-dimethoxyfuro[2,3-b]quinolin-7-ol

SMILES c1cc(c(c2c1c(c3ccoc3n2)OC)OC)O

Canonical_SMILES COc1c(O)ccc2c1nc1occc1c2OC

InChI 1/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3

InChI_3D 1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,6,8,7,9,10,11,14,16,17,18,15/rA:29nCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;d3;s1;s3;d5;s2;s5d6;s7d8;s6;;;s7d11;s4s11;s8;s9s12;s10s13;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s16;/rC:.8671,-.5065,0;;4.4389,-.3208,0;5.0282,.4889,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.0051,1.0096,0;2.6071,-.5099,0;.8772,1.5129,0;3.4876,.9907,0;3.4631,-2.0156,0;1.7486,3.0098,0;2.6189,1.5014,0;4.4402,1.2993,0;-.8596,1.5119,0;2.6004,-1.5099,0;.8808,2.5129,0;.8649,-1.0065,0;-.4343,-.2478,0;4.593,-.7964,0;5.5282,.4885,0;3.716,-1.5843,0;3.2102,-2.447,0;3.8945,-2.2685,0;1.9971,2.5758,0;1.5002,3.4437,0;2.1826,3.2582,0;-1.2933,1.263,0;

Duplicates ChEBI5620

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5620.sdf

Formula	C₁₃H₁₁NO₄
MW	245.23
InChIKey	LJKPBWHZRNQEMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.7038
PSA	64.72
MR	66.522
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.09025
PM7_Total_Energy_ev	-3109.93965
PM7_Electronic_Energy_ev	-19675.10186
PM7_Dipole_Debye	5.65293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	250.53
PM7_COSMO_Volue_cubic_ang	272.16
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	7.197
PM7_Global_Hardness_ev	3.5985
PM7_Global_Softness_ev	0.2778935667639294
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-0.899625
PM7_Electrophilicity_ev	3.3956082048075586
OPENEYE_Name	4,8-dimethoxyfuro[2,3-b]quinolin-7-ol
SMILES	c1cc(c(c2c1c(c3ccoc3n2)OC)OC)O
Canonical_SMILES	COc1c(O)ccc2c1nc1occc1c2OC
InChI	1/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3
InChI_3D	1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,6,8,7,9,10,11,14,16,17,18,15/rA:29nCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;d3;s1;s3;d5;s2;s5d6;s7d8;s6;;;s7d11;s4s11;s8;s9s12;s10s13;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s16;/rC:.8671,-.5065,0;;4.4389,-.3208,0;5.0282,.4889,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.0051,1.0096,0;2.6071,-.5099,0;.8772,1.5129,0;3.4876,.9907,0;3.4631,-2.0156,0;1.7486,3.0098,0;2.6189,1.5014,0;4.4402,1.2993,0;-.8596,1.5119,0;2.6004,-1.5099,0;.8808,2.5129,0;.8649,-1.0065,0;-.4343,-.2478,0;4.593,-.7964,0;5.5282,.4885,0;3.716,-1.5843,0;3.2102,-2.447,0;3.8945,-2.2685,0;1.9971,2.5758,0;1.5002,3.4437,0;2.1826,3.2582,0;-1.2933,1.263,0;
Duplicates	ChEBI5620
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5620.sdf