CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48984 (14139)

Formula C₁₀H₉N

MW 143.19

InChIKey JRLTTZUODKEYDH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.5432

PSA 12.89

MR 46.709

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.98849

PM7_Total_Energy_ev -1535.47619

PM7_Electronic_Energy_ev -8248.86978

PM7_Dipole_Debye 1.72928

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 178.91

PM7_COSMO_Volue_cubic_ang 181.41

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 3.071322243822902

OPENEYE_Name 8-methylquinoline

SMILES c1cc2cccnc2c(c1)C

Canonical_SMILES Cc1cccc2c1nccc2

InChI 1/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3

InChI_3D 1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3

AuxInfo 1/0/N:10,1,2,5,3,4,6,8,7,9,11/rA:20nCCCCCCCCCCNHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d5;d7s8;s8;d6s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;.8707,1.5185,0;1.7414,1.0089,0;.8707,2.5185,0;2.6125,1.5125,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;.3707,2.5185,0;1.3707,2.5185,0;.8707,3.0185,0;

Duplicates ChEBI48984

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48984.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48984.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48984.sdf

Formula	C₁₀H₉N
MW	143.19
InChIKey	JRLTTZUODKEYDH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.5432
PSA	12.89
MR	46.709
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.98849
PM7_Total_Energy_ev	-1535.47619
PM7_Electronic_Energy_ev	-8248.86978
PM7_Dipole_Debye	1.72928
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	178.91
PM7_COSMO_Volue_cubic_ang	181.41
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	3.071322243822902
OPENEYE_Name	8-methylquinoline
SMILES	c1cc2cccnc2c(c1)C
Canonical_SMILES	Cc1cccc2c1nccc2
InChI	1/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3
InChI_3D	1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3
AuxInfo	1/0/N:10,1,2,5,3,4,6,8,7,9,11/rA:20nCCCCCCCCCCNHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d5;d7s8;s8;d6s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;.8707,1.5185,0;1.7414,1.0089,0;.8707,2.5185,0;2.6125,1.5125,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;.3707,2.5185,0;1.3707,2.5185,0;.8707,3.0185,0;
Duplicates	ChEBI48984
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48984.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48984.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48984.sdf