CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179419 (95415)

Formula C₁₁H₁₁NO₃

MW 205.21

InChIKey HPPSTURWGYFXQN-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 1.27

logP 1.5453

PSA 51.32

MR 57.5527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.73379

PM7_Total_Energy_ev -2571.10202

PM7_Electronic_Energy_ev -14902.94132

PM7_Dipole_Debye 4.97197

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 227.09

PM7_COSMO_Volue_cubic_ang 235.51

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 2.8198002050453583

OPENEYE_Name 4,8-dimethoxy-1~{H}-quinolin-2-one

SMILES c1cc2c(c(c1)OC)[nH]c(=O)cc2OC

Canonical_SMILES COc1cccc2c1[nH]c(=O)cc2OC

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

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

AuxInfo 1/1/N:10,11,1,2,3,7,4,6,8,9,5,12,13,14,15/F:m/rA:26nCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4d7;s7;;;s5s9;d9;s6s10;s8s11;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;.0047,3.0185,0;3.4615,-2.0101,0;2.6125,1.5125,0;4.3535,1.4968,0;.8707,2.5185,0;2.5983,-1.5053,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;3.2091,-2.4417,0;3.714,-1.5785,0;3.8932,-2.2625,0;2.614,2.0125,0;

Duplicates ChEBI179419

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179419.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179419.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179419.sdf

Formula	C₁₁H₁₁NO₃
MW	205.21
InChIKey	HPPSTURWGYFXQN-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	1.27
logP	1.5453
PSA	51.32
MR	57.5527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.73379
PM7_Total_Energy_ev	-2571.10202
PM7_Electronic_Energy_ev	-14902.94132
PM7_Dipole_Debye	4.97197
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	227.09
PM7_COSMO_Volue_cubic_ang	235.51
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	2.8198002050453583
OPENEYE_Name	4,8-dimethoxy-1~{H}-quinolin-2-one
SMILES	c1cc2c(c(c1)OC)[nH]c(=O)cc2OC
Canonical_SMILES	COc1cccc2c1[nH]c(=O)cc2OC
InChI	1/C11H11NO3/c1-14-8-5-3-4-7-9(15-2)6-10(13)12-11(7)8/h3-6H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H11NO3/c1-14-8-5-3-4-7-9(15-2)6-10(13)12-11(7)8/h3-6H,1-2H3,(H,12,13)
AuxInfo	1/1/N:10,11,1,2,3,7,4,6,8,9,5,12,13,14,15/F:m/rA:26nCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4d7;s7;;;s5s9;d9;s6s10;s8s11;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;.0047,3.0185,0;3.4615,-2.0101,0;2.6125,1.5125,0;4.3535,1.4968,0;.8707,2.5185,0;2.5983,-1.5053,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;3.2091,-2.4417,0;3.714,-1.5785,0;3.8932,-2.2625,0;2.614,2.0125,0;
Duplicates	ChEBI179419
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179419.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179419.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179419.sdf