CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9172 (4136)

Formula C₁₄H₁₃NO₄

MW 259.26

InChIKey SLSIBLKBHNKZTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

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 2.32

logP 3.0068

PSA 53.72

MR 70.991

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.91332

PM7_Total_Energy_ev -3259.44333

PM7_Electronic_Energy_ev -21524.62086

PM7_Dipole_Debye 5.40538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.375

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 269.49

PM7_COSMO_Volue_cubic_ang 293.89

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 8.375

PM7_Energy_Gap_ev 7.137

PM7_Global_Hardness_ev 3.5685

PM7_Global_Softness_ev 0.28022978842650975

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -0.892125

PM7_Electrophilicity_ev 3.2369962519265796

OPENEYE_Name 4,7,8-trimethoxyfuro[2,3-b]quinoline

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

Canonical_SMILES COc1ccc2c(c1OC)nc1c(c2OC)cco1

InChI 1/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3

InChI_3D 1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3

AuxInfo 1/0/N:12,13,14,1,2,3,4,5,6,8,7,9,10,11,15,17,18,19,16/rA:32nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;d5;s2;s5d6;s7d8;s6;;;;s7d11;s4s11;s8s12;s9s13;s10s14;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;/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;-1.7269,1.0141,0;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;-1.9758,1.4478,0;-2.1606,.7653,0;-1.4781,.5805,0;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;

Duplicates ChEBI9172

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9172.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9172.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9172.sdf

Formula	C₁₄H₁₃NO₄
MW	259.26
InChIKey	SLSIBLKBHNKZTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
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	2.32
logP	3.0068
PSA	53.72
MR	70.991
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.91332
PM7_Total_Energy_ev	-3259.44333
PM7_Electronic_Energy_ev	-21524.62086
PM7_Dipole_Debye	5.40538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.375
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	269.49
PM7_COSMO_Volue_cubic_ang	293.89
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	8.375
PM7_Energy_Gap_ev	7.137
PM7_Global_Hardness_ev	3.5685
PM7_Global_Softness_ev	0.28022978842650975
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-0.892125
PM7_Electrophilicity_ev	3.2369962519265796
OPENEYE_Name	4,7,8-trimethoxyfuro[2,3-b]quinoline
SMILES	c1cc(c(c2c1c(c3ccoc3n2)OC)OC)OC
Canonical_SMILES	COc1ccc2c(c1OC)nc1c(c2OC)cco1
InChI	1/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
InChI_3D	1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
AuxInfo	1/0/N:12,13,14,1,2,3,4,5,6,8,7,9,10,11,15,17,18,19,16/rA:32nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;d5;s2;s5d6;s7d8;s6;;;;s7d11;s4s11;s8s12;s9s13;s10s14;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;/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;-1.7269,1.0141,0;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;-1.9758,1.4478,0;-2.1606,.7653,0;-1.4781,.5805,0;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;
Duplicates	ChEBI9172
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9172.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9172.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9172.sdf