CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8883 (3982)

Formula C₁₂H₉NO₃

MW 215.21

InChIKey VGVNNMLKTSWBAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.6952

PSA 55.49

MR 60.03

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.44795

PM7_Total_Energy_ev -2665.2226

PM7_Electronic_Energy_ev -15802.5954

PM7_Dipole_Debye 3.35042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -1.309

PM7_COSMO_Area_square_ang 224.15

PM7_COSMO_Volue_cubic_ang 238.83

PM7_Electron_Affinity_ev 1.309

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.174

PM7_Global_Hardness_ev 3.587

PM7_Global_Softness_ev 0.2787844995818233

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -0.89675

PM7_Electrophilicity_ev 3.341345971563981

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

SMILES c1cc2c(c(c1)O)nc3c(c2OC)cco3

Canonical_SMILES COc1c2cccc(c2nc2c1cco2)O

InChI 1/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3

InChI_3D 1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3

AuxInfo 1/0/N:12,1,2,3,4,5,6,7,9,8,10,11,13,15,16,14/rA:25nCCCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;;d4;s2;s4;d6;d3s8;s6d7;s7;;s8d11;s5s11;s9;s10s12;s1;s2;s3;s4;s5;s12;s12;s12;s15;/rC:;.8671,-.5065,0;.0051,1.0096,0;4.4389,-.3208,0;5.0282,.4889,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.8772,1.5129,0;2.6071,-.5099,0;3.4876,.9907,0;3.4631,-2.0156,0;2.6189,1.5014,0;4.4402,1.2993,0;.8808,2.5129,0;2.6004,-1.5099,0;-.4343,-.2478,0;.8649,-1.0065,0;-.4273,1.2607,0;4.593,-.7964,0;5.5282,.4885,0;3.716,-1.5843,0;3.2102,-2.447,0;3.8945,-2.2685,0;.4487,2.7645,0;

Duplicates ChEBI8883

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8883.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8883.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8883.sdf

Formula	C₁₂H₉NO₃
MW	215.21
InChIKey	VGVNNMLKTSWBAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.6952
PSA	55.49
MR	60.03
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.44795
PM7_Total_Energy_ev	-2665.2226
PM7_Electronic_Energy_ev	-15802.5954
PM7_Dipole_Debye	3.35042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-1.309
PM7_COSMO_Area_square_ang	224.15
PM7_COSMO_Volue_cubic_ang	238.83
PM7_Electron_Affinity_ev	1.309
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.174
PM7_Global_Hardness_ev	3.587
PM7_Global_Softness_ev	0.2787844995818233
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-0.89675
PM7_Electrophilicity_ev	3.341345971563981
OPENEYE_Name	4-methoxyfuro[2,3-b]quinolin-8-ol
SMILES	c1cc2c(c(c1)O)nc3c(c2OC)cco3
Canonical_SMILES	COc1c2cccc(c2nc2c1cco2)O
InChI	1/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3
InChI_3D	1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3
AuxInfo	1/0/N:12,1,2,3,4,5,6,7,9,8,10,11,13,15,16,14/rA:25nCCCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;;d4;s2;s4;d6;d3s8;s6d7;s7;;s8d11;s5s11;s9;s10s12;s1;s2;s3;s4;s5;s12;s12;s12;s15;/rC:;.8671,-.5065,0;.0051,1.0096,0;4.4389,-.3208,0;5.0282,.4889,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.8772,1.5129,0;2.6071,-.5099,0;3.4876,.9907,0;3.4631,-2.0156,0;2.6189,1.5014,0;4.4402,1.2993,0;.8808,2.5129,0;2.6004,-1.5099,0;-.4343,-.2478,0;.8649,-1.0065,0;-.4273,1.2607,0;4.593,-.7964,0;5.5282,.4885,0;3.716,-1.5843,0;3.2102,-2.447,0;3.8945,-2.2685,0;.4487,2.7645,0;
Duplicates	ChEBI8883
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8883.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8883.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8883.sdf