CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9373 (4257)

Formula C₁₁H₁₁NO₃

MW 205.21

InChIKey SZUBEJQEEOURQH-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.5453

PSA 51.32

MR 57.5527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.28853

PM7_Total_Energy_ev -2570.8195

PM7_Electronic_Energy_ev -15152.0245

PM7_Dipole_Debye 3.15314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 222.63

PM7_COSMO_Volue_cubic_ang 234.84

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.8075802259538216

OPENEYE_Name 3,4-dimethoxy-1~{H}-quinolin-2-one

SMILES c1ccc2c(c1)c(c(c(=O)[nH]2)OC)OC

Canonical_SMILES COc1c(OC)c(=O)[nH]c2c1cccc2

InChI 1/C11H11NO3/c1-14-9-7-5-3-4-6-8(7)12-11(13)10(9)15-2/h3-6H,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H11NO3/c1-14-9-7-5-3-4-6-8(7)12-11(13)10(9)15-2/h3-6H,1-2H3,(H,12,13)

AuxInfo 1/1/N:10,11,1,2,3,4,5,6,7,8,9,12,13,14,15/F:m/rA:26nCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;;s6s9;d9;s7s10;s8s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;3.4615,-2.0101,0;5.2125,-.017,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.714,-1.5785,0;3.8932,-2.2625,0;3.2091,-2.4417,0;4.965,.4174,0;5.4601,-.4514,0;5.6469,.2305,0;2.614,2.0125,0;

Duplicates ChEBI9373

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9373.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9373.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9373.sdf

Formula	C₁₁H₁₁NO₃
MW	205.21
InChIKey	SZUBEJQEEOURQH-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.5453
PSA	51.32
MR	57.5527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.28853
PM7_Total_Energy_ev	-2570.8195
PM7_Electronic_Energy_ev	-15152.0245
PM7_Dipole_Debye	3.15314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	222.63
PM7_COSMO_Volue_cubic_ang	234.84
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.8075802259538216
OPENEYE_Name	3,4-dimethoxy-1~{H}-quinolin-2-one
SMILES	c1ccc2c(c1)c(c(c(=O)[nH]2)OC)OC
Canonical_SMILES	COc1c(OC)c(=O)[nH]c2c1cccc2
InChI	1/C11H11NO3/c1-14-9-7-5-3-4-6-8(7)12-11(13)10(9)15-2/h3-6H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H11NO3/c1-14-9-7-5-3-4-6-8(7)12-11(13)10(9)15-2/h3-6H,1-2H3,(H,12,13)
AuxInfo	1/1/N:10,11,1,2,3,4,5,6,7,8,9,12,13,14,15/F:m/rA:26nCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;;s6s9;d9;s7s10;s8s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;3.4615,-2.0101,0;5.2125,-.017,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.714,-1.5785,0;3.8932,-2.2625,0;3.2091,-2.4417,0;4.965,.4174,0;5.4601,-.4514,0;5.6469,.2305,0;2.614,2.0125,0;
Duplicates	ChEBI9373
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9373.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9373.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9373.sdf