CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI213323 (108680)

Formula C₉H₁₁N

MW 133.19

InChIKey LBUJPTNKIBCYBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.1827

PSA 12.03

MR 46.3417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.69913

PM7_Total_Energy_ev -1440.18967

PM7_Electronic_Energy_ev -7811.22849

PM7_Dipole_Debye 2.31577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.939

PM7_LUMO_Energy_ev 0.508

PM7_COSMO_Area_square_ang 171.18

PM7_COSMO_Volue_cubic_ang 171.05

PM7_Electron_Affinity_ev -0.508

PM7_Ionization_Energy_ev 7.939

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -3.7155

PM7_Electronigativity_ev 3.7155

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 1.634300964839588

OPENEYE_Name 1,2,3,4-tetrahydroquinoline

SMILES c1ccc2c(c1)CCCN2

Canonical_SMILES C1CCc2c(N1)cccc2

InChI 1/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2

InChI_3D 1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2

AuxInfo 1/0/N:1,2,8,3,7,4,9,5,6,10/rA:21nCCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;s6s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;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;2.6125,1.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;2.614,2.0125,0;

Duplicates ChEBI213323

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000213250-0000213499/ChEBI213323.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000213250-0000213499/ChEBI213323.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000213250-0000213499/ChEBI213323.sdf

Formula	C₉H₁₁N
MW	133.19
InChIKey	LBUJPTNKIBCYBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.1827
PSA	12.03
MR	46.3417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.69913
PM7_Total_Energy_ev	-1440.18967
PM7_Electronic_Energy_ev	-7811.22849
PM7_Dipole_Debye	2.31577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.939
PM7_LUMO_Energy_ev	0.508
PM7_COSMO_Area_square_ang	171.18
PM7_COSMO_Volue_cubic_ang	171.05
PM7_Electron_Affinity_ev	-0.508
PM7_Ionization_Energy_ev	7.939
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-3.7155
PM7_Electronigativity_ev	3.7155
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	1.634300964839588
OPENEYE_Name	1,2,3,4-tetrahydroquinoline
SMILES	c1ccc2c(c1)CCCN2
Canonical_SMILES	C1CCc2c(N1)cccc2
InChI	1/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2
InChI_3D	1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2
AuxInfo	1/0/N:1,2,8,3,7,4,9,5,6,10/rA:21nCCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;s6s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;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;2.6125,1.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;2.614,2.0125,0;
Duplicates	ChEBI213323
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000213250-0000213499/ChEBI213323.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000213250-0000213499/ChEBI213323.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000213250-0000213499/ChEBI213323.sdf