CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4512 (1793)

Formula C₁₂H₉NO₂

MW 199.21

InChIKey WIONIXOBNMDJFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.9896

PSA 35.26

MR 58.007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.14264

PM7_Total_Energy_ev -2370.01159

PM7_Electronic_Energy_ev -13924.15214

PM7_Dipole_Debye 3.50323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 215.1

PM7_COSMO_Volue_cubic_ang 227.79

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 7.422

PM7_Global_Hardness_ev 3.711

PM7_Global_Softness_ev 0.2694691457828079

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -0.92775

PM7_Electrophilicity_ev 3.4021321746160065

OPENEYE_Name 4-methoxyfuro[2,3-b]quinoline

SMILES c1ccc2c(c1)c(c3ccoc3n2)OC

Canonical_SMILES COc1c2ccccc2nc2c1cco2

InChI 1/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3

InChI_3D 1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3

AuxInfo 1/0/N:12,1,2,3,4,5,6,7,8,9,10,11,13,15,14/rA:24nCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;s7d8;s8;;s9d11;s6s11;s10s12;s1;s2;s3;s4;s5;s6;s12;s12;s12;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;4.4389,-.3208,0;5.0282,.4889,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;2.6071,-.5099,0;3.4876,.9907,0;3.4631,-2.0156,0;2.6189,1.5014,0;4.4402,1.2993,0;2.6004,-1.5099,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;4.593,-.7964,0;5.5282,.4885,0;3.2102,-2.447,0;3.716,-1.5843,0;3.8944,-2.2685,0;

Duplicates ChEBI4512

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4512.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4512.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4512.sdf

Formula	C₁₂H₉NO₂
MW	199.21
InChIKey	WIONIXOBNMDJFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.9896
PSA	35.26
MR	58.007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.14264
PM7_Total_Energy_ev	-2370.01159
PM7_Electronic_Energy_ev	-13924.15214
PM7_Dipole_Debye	3.50323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	215.1
PM7_COSMO_Volue_cubic_ang	227.79
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	7.422
PM7_Global_Hardness_ev	3.711
PM7_Global_Softness_ev	0.2694691457828079
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-0.92775
PM7_Electrophilicity_ev	3.4021321746160065
OPENEYE_Name	4-methoxyfuro[2,3-b]quinoline
SMILES	c1ccc2c(c1)c(c3ccoc3n2)OC
Canonical_SMILES	COc1c2ccccc2nc2c1cco2
InChI	1/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3
InChI_3D	1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3
AuxInfo	1/0/N:12,1,2,3,4,5,6,7,8,9,10,11,13,15,14/rA:24nCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;s7d8;s8;;s9d11;s6s11;s10s12;s1;s2;s3;s4;s5;s6;s12;s12;s12;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;4.4389,-.3208,0;5.0282,.4889,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;2.6071,-.5099,0;3.4876,.9907,0;3.4631,-2.0156,0;2.6189,1.5014,0;4.4402,1.2993,0;2.6004,-1.5099,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;4.593,-.7964,0;5.5282,.4885,0;3.2102,-2.447,0;3.716,-1.5843,0;3.8944,-2.2685,0;
Duplicates	ChEBI4512
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4512.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4512.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4512.sdf