CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9485_p7 (4327)

Formula C₁₃H₁₇N₂O

MW 217.29

InChIKey ZXLDQJLIBNPEFJ-VPFVEKRPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.9262

PSA 41.63

MR 69.9021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.36096

PM7_Total_Energy_ev -2487.06737

PM7_Electronic_Energy_ev -16608.71985

PM7_Dipole_Debye 14.43515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.295

PM7_LUMO_Energy_ev -3.712

PM7_COSMO_Area_square_ang 251.61

PM7_COSMO_Volue_cubic_ang 269.57

PM7_Electron_Affinity_ev 3.712

PM7_Ionization_Energy_ev 11.295

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -7.5035

PM7_Electronigativity_ev 7.5035

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 7.424833476196756

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

SMILES c1cc(cc2c1c3c([nH]2)C([NH2+]CC3)C)OC

Canonical_SMILES COc1ccc2c(c1)[nH]c1c2CC[NH2+][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/p+1/fC13H17N2O/h14H/q+1

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/p+1/t8-/m1/s1

AuxInfo 1/1/N:12,13,2,1,9,10,3,11,7,4,5,6,8,15,14,16/F:m/rA:33cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/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;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;4.9273,1.356,0;5.0619,.7274,0;

Duplicates ChEBI9485_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9485_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9485_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9485_p7.sdf

Formula	C₁₃H₁₇N₂O
MW	217.29
InChIKey	ZXLDQJLIBNPEFJ-VPFVEKRPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.9262
PSA	41.63
MR	69.9021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.36096
PM7_Total_Energy_ev	-2487.06737
PM7_Electronic_Energy_ev	-16608.71985
PM7_Dipole_Debye	14.43515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.295
PM7_LUMO_Energy_ev	-3.712
PM7_COSMO_Area_square_ang	251.61
PM7_COSMO_Volue_cubic_ang	269.57
PM7_Electron_Affinity_ev	3.712
PM7_Ionization_Energy_ev	11.295
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-7.5035
PM7_Electronigativity_ev	7.5035
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	7.424833476196756
OPENEYE_Name	(1~{R})-7-methoxy-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium
SMILES	c1cc(cc2c1c3c([nH]2)C([NH2+]CC3)C)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]c1c2CC[NH2+][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/p+1/fC13H17N2O/h14H/q+1
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/p+1/t8-/m1/s1
AuxInfo	1/1/N:12,13,2,1,9,10,3,11,7,4,5,6,8,15,14,16/F:m/rA:33cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/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;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;4.9273,1.356,0;5.0619,.7274,0;
Duplicates	ChEBI9485_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9485_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9485_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9485_p7.sdf