CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194943_m2 (108131)

Formula C₁₀H₁₁NO

MW 161.2

InChIKey JPPNDGIYIIKFLF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.909

PSA 29.96

MR 47.0565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.14949

PM7_Total_Energy_ev -1858.63399

PM7_Electronic_Energy_ev -10294.3674

PM7_Dipole_Debye 1.04429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.901

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 193.36

PM7_COSMO_Volue_cubic_ang 197.65

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 9.901

PM7_Energy_Gap_ev 9.129

PM7_Global_Hardness_ev 4.5645

PM7_Global_Softness_ev 0.21908204622631175

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -1.141125

PM7_Electrophilicity_ev 3.119534697119071

OPENEYE_Name 3-methyl-7,8-dihydro-6~{H}-quinolin-5-one

SMILES c1c2c(ncc1C)CCCC2=O

Canonical_SMILES Cc1cnc2c(c1)C(=O)CCC2

InChI 1/C10H11NO/c1-7-5-8-9(11-6-7)3-2-4-10(8)12/h5-6H,2-4H2,1H3

InChI_3D 1S/C10H11NO/c1-7-5-8-9(11-6-7)3-2-4-10(8)12/h5-6H,2-4H2,1H3

AuxInfo 1/0/N:10,9,7,8,1,2,4,3,5,6,11,12/rA:23nCCCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s5;s6;s7s8;s4;s2d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;4.3437,-.5122,0;2.6125,1.5125,0;.8718,-1.4993,0;2.6011,-1.0053,0;3.9191,1.2491,0;.5486,1.9009,0;1.1929,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;

Duplicates ChEBI194943_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194943_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194943_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194943_m2.sdf

Formula	C₁₀H₁₁NO
MW	161.2
InChIKey	JPPNDGIYIIKFLF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.909
PSA	29.96
MR	47.0565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.14949
PM7_Total_Energy_ev	-1858.63399
PM7_Electronic_Energy_ev	-10294.3674
PM7_Dipole_Debye	1.04429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.901
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	193.36
PM7_COSMO_Volue_cubic_ang	197.65
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	9.901
PM7_Energy_Gap_ev	9.129
PM7_Global_Hardness_ev	4.5645
PM7_Global_Softness_ev	0.21908204622631175
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-1.141125
PM7_Electrophilicity_ev	3.119534697119071
OPENEYE_Name	3-methyl-7,8-dihydro-6~{H}-quinolin-5-one
SMILES	c1c2c(ncc1C)CCCC2=O
Canonical_SMILES	Cc1cnc2c(c1)C(=O)CCC2
InChI	1/C10H11NO/c1-7-5-8-9(11-6-7)3-2-4-10(8)12/h5-6H,2-4H2,1H3
InChI_3D	1S/C10H11NO/c1-7-5-8-9(11-6-7)3-2-4-10(8)12/h5-6H,2-4H2,1H3
AuxInfo	1/0/N:10,9,7,8,1,2,4,3,5,6,11,12/rA:23nCCCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s5;s6;s7s8;s4;s2d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;4.3437,-.5122,0;2.6125,1.5125,0;.8718,-1.4993,0;2.6011,-1.0053,0;3.9191,1.2491,0;.5486,1.9009,0;1.1929,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;
Duplicates	ChEBI194943_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194943_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194943_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194943_m2.sdf