CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9485_p0 (4326)

Formula C₁₃H₁₆N₂O

MW 216.28

InChIKey ZXLDQJLIBNPEFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.712

PSA 37.05

MR 68.9394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.20254

PM7_Total_Energy_ev -2479.99751

PM7_Electronic_Energy_ev -16300.72371

PM7_Dipole_Debye 2.68758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.105

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 248.9

PM7_COSMO_Volue_cubic_ang 265.96

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 8.105

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.064

PM7_Electronigativity_ev 4.064

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.043565454095521

OPENEYE_Name (1~{R})-7-methoxy-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

SMILES c1cc(cc2c1c3c([nH]2)C(NCC3)C)OC

Canonical_SMILES COc1ccc2c(c1)[nH]c1c2CCN[C@@H]1C

InChI 1/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3

InChI_3D 1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1

AuxInfo 1/0/N:12,13,2,1,9,10,3,11,7,4,5,6,8,15,14,16/rA:32cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;s5;s9;s8;s11;;s6s8;s10s11;s7s13;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:.9816,-.2059,0;;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;-.3143,.9606,0;2.9705,1.497,0;3.3258,-.2052,0;4.3095,.0013,0;3.9487,1.7045,0;3.2926,3.3269,0;-1.9615,.4251,0;2.1552,2.0893,0;4.6201,.9615,0;-1.2925,1.1683,0;1.1369,-.6812,0;-.3337,-.3724,0;.2068,2.1833,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;4.3724,1.9699,0;2.8291,3.1394,0;3.7562,3.5143,0;3.1052,3.7904,0;-1.5898,.0906,0;-2.296,.0534,0;-2.3331,.7596,0;2.1548,2.5893,0;5.109,1.0662,0;

Duplicates ChEBI9485_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9485_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9485_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9485_p0.sdf

Formula	C₁₃H₁₆N₂O
MW	216.28
InChIKey	ZXLDQJLIBNPEFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.712
PSA	37.05
MR	68.9394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.20254
PM7_Total_Energy_ev	-2479.99751
PM7_Electronic_Energy_ev	-16300.72371
PM7_Dipole_Debye	2.68758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.105
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	248.9
PM7_COSMO_Volue_cubic_ang	265.96
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	8.105
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.064
PM7_Electronigativity_ev	4.064
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.043565454095521
OPENEYE_Name	(1~{R})-7-methoxy-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
SMILES	c1cc(cc2c1c3c([nH]2)C(NCC3)C)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]c1c2CCN[C@@H]1C
InChI	1/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3
InChI_3D	1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1
AuxInfo	1/0/N:12,13,2,1,9,10,3,11,7,4,5,6,8,15,14,16/rA:32cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;s5;s9;s8;s11;;s6s8;s10s11;s7s13;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:.9816,-.2059,0;;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;-.3143,.9606,0;2.9705,1.497,0;3.3258,-.2052,0;4.3095,.0013,0;3.9487,1.7045,0;3.2926,3.3269,0;-1.9615,.4251,0;2.1552,2.0893,0;4.6201,.9615,0;-1.2925,1.1683,0;1.1369,-.6812,0;-.3337,-.3724,0;.2068,2.1833,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;4.3724,1.9699,0;2.8291,3.1394,0;3.7562,3.5143,0;3.1052,3.7904,0;-1.5898,.0906,0;-2.296,.0534,0;-2.3331,.7596,0;2.1548,2.5893,0;5.109,1.0662,0;
Duplicates	ChEBI9485_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9485_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9485_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9485_p0.sdf