CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04580 (4887)

Formula C₁₀H₉NO

MW 159.19

InChIKey QYEMNJMSULGQRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 1.71

logP 1.5385

PSA 22

MR 49.47

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.77439

PM7_Total_Energy_ev -1831.04351

PM7_Electronic_Energy_ev -9872.96144

PM7_Dipole_Debye 4.10902

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 187.22

PM7_COSMO_Volue_cubic_ang 191.78

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.9469751196465825

OPENEYE_Name 1-methylquinolin-2-one

SMILES c1ccc2c(c1)ccc(=O)n2C

Canonical_SMILES Cn1c(=O)ccc2c1cccc2

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

InChI_3D 1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/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;s5;d7;s8;;s6s9s10;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;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;

Duplicates DB04580

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04580.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04580.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04580.sdf

Formula	C₁₀H₉NO
MW	159.19
InChIKey	QYEMNJMSULGQRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	1.71
logP	1.5385
PSA	22
MR	49.47
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.77439
PM7_Total_Energy_ev	-1831.04351
PM7_Electronic_Energy_ev	-9872.96144
PM7_Dipole_Debye	4.10902
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	187.22
PM7_COSMO_Volue_cubic_ang	191.78
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.9469751196465825
OPENEYE_Name	1-methylquinolin-2-one
SMILES	c1ccc2c(c1)ccc(=O)n2C
Canonical_SMILES	Cn1c(=O)ccc2c1cccc2
InChI	1/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
InChI_3D	1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/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;s5;d7;s8;;s6s9s10;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;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;
Duplicates	DB04580
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04580.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04580.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04580.sdf