CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10562 (4754)

Formula C₁₃H₁₁NO₃

MW 229.23

InChIKey KFBCTNNQFGONHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.9982

PSA 44.49

MR 64.499

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.22399

PM7_Total_Energy_ev -2814.84532

PM7_Electronic_Energy_ev -17656.16101

PM7_Dipole_Debye 3.03271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.28

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 240.31

PM7_COSMO_Volue_cubic_ang 260.11

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 8.28

PM7_Energy_Gap_ev 7.016

PM7_Global_Hardness_ev 3.508

PM7_Global_Softness_ev 0.28506271379703535

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -0.877

PM7_Electrophilicity_ev 3.245721778791334

OPENEYE_Name 4,8-dimethoxyfuro[2,3-b]quinoline

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

Canonical_SMILES COc1cccc2c1nc1occc1c2OC

InChI 1/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3

InChI_3D 1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,6,7,9,8,10,11,14,16,17,15/rA:28nCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4;d6;d3s8;s6d7;s7;;;s8d11;s5s11;s9s12;s10s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;/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;1.7486,3.0098,0;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;1.5002,3.4437,0;1.9971,2.5758,0;2.1826,3.2582,0;3.716,-1.5843,0;3.2102,-2.447,0;3.8945,-2.2685,0;

Duplicates ChEBI10562

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10562.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10562.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10562.sdf

Formula	C₁₃H₁₁NO₃
MW	229.23
InChIKey	KFBCTNNQFGONHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.9982
PSA	44.49
MR	64.499
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.22399
PM7_Total_Energy_ev	-2814.84532
PM7_Electronic_Energy_ev	-17656.16101
PM7_Dipole_Debye	3.03271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.28
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	240.31
PM7_COSMO_Volue_cubic_ang	260.11
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	8.28
PM7_Energy_Gap_ev	7.016
PM7_Global_Hardness_ev	3.508
PM7_Global_Softness_ev	0.28506271379703535
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-0.877
PM7_Electrophilicity_ev	3.245721778791334
OPENEYE_Name	4,8-dimethoxyfuro[2,3-b]quinoline
SMILES	c1cc2c(c(c1)OC)nc3c(c2OC)cco3
Canonical_SMILES	COc1cccc2c1nc1occc1c2OC
InChI	1/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3
InChI_3D	1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,6,7,9,8,10,11,14,16,17,15/rA:28nCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4;d6;d3s8;s6d7;s7;;;s8d11;s5s11;s9s12;s10s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;/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;1.7486,3.0098,0;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;1.5002,3.4437,0;1.9971,2.5758,0;2.1826,3.2582,0;3.716,-1.5843,0;3.2102,-2.447,0;3.8945,-2.2685,0;
Duplicates	ChEBI10562
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10562.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10562.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10562.sdf