CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4749 (1927)

Formula C₁₀H₉NO

MW 159.19

InChIKey CSJAXRKDCCWCSJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 1.5385

PSA 22

MR 49.47

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.93989

PM7_Total_Energy_ev -1830.70821

PM7_Electronic_Energy_ev -9870.35301

PM7_Dipole_Debye 6.51032

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 187.22

PM7_COSMO_Volue_cubic_ang 192.01

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.5285

PM7_Electronigativity_ev 4.5285

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.511612033067973

OPENEYE_Name 1-methylquinolin-4-one

SMILES c1ccc2c(c1)c(=O)ccn2C

Canonical_SMILES Cn1ccc(=O)c2c1cccc2

InChI 1/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3

InChI_3D 1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3

AuxInfo 1/0/N:10,1,2,3,4,7,8,5,6,9,11,12/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5s7;;s6s8s10;d9;s1;s2;s3;s4;s7;s8;s10;s10;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;2.6154,2.5125,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;

Duplicates ChEBI4749

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4749.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4749.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4749.sdf

Formula	C₁₀H₉NO
MW	159.19
InChIKey	CSJAXRKDCCWCSJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	1.5385
PSA	22
MR	49.47
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.93989
PM7_Total_Energy_ev	-1830.70821
PM7_Electronic_Energy_ev	-9870.35301
PM7_Dipole_Debye	6.51032
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	187.22
PM7_COSMO_Volue_cubic_ang	192.01
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.5285
PM7_Electronigativity_ev	4.5285
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.511612033067973
OPENEYE_Name	1-methylquinolin-4-one
SMILES	c1ccc2c(c1)c(=O)ccn2C
Canonical_SMILES	Cn1ccc(=O)c2c1cccc2
InChI	1/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3
InChI_3D	1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3
AuxInfo	1/0/N:10,1,2,3,4,7,8,5,6,9,11,12/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5s7;;s6s8s10;d9;s1;s2;s3;s4;s7;s8;s10;s10;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;2.6154,2.5125,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;
Duplicates	ChEBI4749
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4749.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4749.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4749.sdf