CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191056 (104916)

Formula C₁₁H₁₁NO₂

MW 189.21

InChIKey VXLZVELXYBOECH-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 1.8451

PSA 42.09

MR 56.0267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.78924

PM7_Total_Energy_ev -2276.23623

PM7_Electronic_Energy_ev -12866.75951

PM7_Dipole_Debye 5.38611

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 219.37

PM7_COSMO_Volue_cubic_ang 225.83

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 2.4678608476585655

OPENEYE_Name 7-methoxy-2-methyl-1~{H}-quinolin-4-one

SMILES c1cc(cc2c1c(=O)cc([nH]2)C)OC

Canonical_SMILES COc1ccc2c(c1)[nH]c(cc2=O)C

InChI 1/C11H11NO2/c1-7-5-11(13)9-4-3-8(14-2)6-10(9)12-7/h3-6H,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H11NO2/c1-7-5-11(13)9-4-3-8(14-2)6-10(9)12-7/h3-6H,1-2H3,(H,12,13)

AuxInfo 1/1/N:10,11,2,1,7,3,9,6,4,5,8,12,13,14/F:m/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4s7;d7;s9;;s5s9;d8;s6s11;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;5.005,1.8683,0;-.8705,2.5063,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;4.7573,2.3026,0;5.2527,1.434,0;5.4393,2.116,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.614,2.0125,0;

Duplicates ChEBI191056

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191056.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191056.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191056.sdf

Formula	C₁₁H₁₁NO₂
MW	189.21
InChIKey	VXLZVELXYBOECH-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	1.8451
PSA	42.09
MR	56.0267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.78924
PM7_Total_Energy_ev	-2276.23623
PM7_Electronic_Energy_ev	-12866.75951
PM7_Dipole_Debye	5.38611
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	219.37
PM7_COSMO_Volue_cubic_ang	225.83
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	2.4678608476585655
OPENEYE_Name	7-methoxy-2-methyl-1~{H}-quinolin-4-one
SMILES	c1cc(cc2c1c(=O)cc([nH]2)C)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]c(cc2=O)C
InChI	1/C11H11NO2/c1-7-5-11(13)9-4-3-8(14-2)6-10(9)12-7/h3-6H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H11NO2/c1-7-5-11(13)9-4-3-8(14-2)6-10(9)12-7/h3-6H,1-2H3,(H,12,13)
AuxInfo	1/1/N:10,11,2,1,7,3,9,6,4,5,8,12,13,14/F:m/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4s7;d7;s9;;s5s9;d8;s6s11;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;5.005,1.8683,0;-.8705,2.5063,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;4.7573,2.3026,0;5.2527,1.434,0;5.4393,2.116,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.614,2.0125,0;
Duplicates	ChEBI191056
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191056.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191056.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191056.sdf