CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6001 (2619)

Formula C₁₂H₉NO₂

MW 199.21

InChIKey FUVCJKNEOUWLPI-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 0

Unbranched_Chain 1

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 1.81

logP 2.2847

PSA 35.14

MR 59.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.51515

PM7_Total_Energy_ev -2370.81763

PM7_Electronic_Energy_ev -13952.45114

PM7_Dipole_Debye 5.81685

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 214.03

PM7_COSMO_Volue_cubic_ang 227.06

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 2.5075670468948035

OPENEYE_Name 9-methylfuro[2,3-b]quinolin-4-one

SMILES c1ccc2c(c1)c(=O)c3ccoc3n2C

Canonical_SMILES Cn1c2ccccc2c(=O)c2c1occ2

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

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

AuxInfo 1/0/N:12,1,2,3,4,5,6,7,8,9,11,10,13,14,15/rA:24nCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s7s8;;s9s10s12;d11;s6s10;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;3.4876,.9907,0;2.6071,-.5099,0;2.6233,2.5014,0;2.6189,1.5014,0;2.6004,-1.5099,0;4.4402,1.2993,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;4.593,-.7964,0;5.5282,.4885,0;2.1233,2.5036,0;3.1233,2.4992,0;2.6255,3.0014,0;

Duplicates ChEBI6001

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6001.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6001.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6001.sdf

Formula	C₁₂H₉NO₂
MW	199.21
InChIKey	FUVCJKNEOUWLPI-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	0
Unbranched_Chain	1
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	1.81
logP	2.2847
PSA	35.14
MR	59.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.51515
PM7_Total_Energy_ev	-2370.81763
PM7_Electronic_Energy_ev	-13952.45114
PM7_Dipole_Debye	5.81685
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	214.03
PM7_COSMO_Volue_cubic_ang	227.06
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	2.5075670468948035
OPENEYE_Name	9-methylfuro[2,3-b]quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)c3ccoc3n2C
Canonical_SMILES	Cn1c2ccccc2c(=O)c2c1occ2
InChI	1/C12H9NO2/c1-13-10-5-3-2-4-8(10)11(14)9-6-7-15-12(9)13/h2-7H,1H3
InChI_3D	1S/C12H9NO2/c1-13-10-5-3-2-4-8(10)11(14)9-6-7-15-12(9)13/h2-7H,1H3
AuxInfo	1/0/N:12,1,2,3,4,5,6,7,8,9,11,10,13,14,15/rA:24nCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s7s8;;s9s10s12;d11;s6s10;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;3.4876,.9907,0;2.6071,-.5099,0;2.6233,2.5014,0;2.6189,1.5014,0;2.6004,-1.5099,0;4.4402,1.2993,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;4.593,-.7964,0;5.5282,.4885,0;2.1233,2.5036,0;3.1233,2.4992,0;2.6255,3.0014,0;
Duplicates	ChEBI6001
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6001.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6001.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6001.sdf