CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13875 (11679)

Formula C₁₃H₁₄N₂O

MW 214.27

InChIKey RERZNCLIYCABFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.9772

PSA 37.38

MR 69.2337

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.29591

PM7_Total_Energy_ev -2452.61179

PM7_Electronic_Energy_ev -15645.60969

PM7_Dipole_Debye 3.38308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.281

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 245.3

PM7_COSMO_Volue_cubic_ang 257.93

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 8.281

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -4.355

PM7_Electronigativity_ev 4.355

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 2.415438741721854

OPENEYE_Name 7-methoxy-1-methyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indole

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

Canonical_SMILES COc1ccc2c(c1)[nH]c1c2CCN=C1C

InChI 1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3

InChI_3D 1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3

AuxInfo 1/0/N:12,13,2,1,10,11,3,9,7,4,5,6,8,14,15,16/rA:30nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;s8;s5;s10;s9;;d9s11;s6s8;s7s13;s1;s2;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;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;3.9487,1.7045,0;3.3258,-.2052,0;4.3095,.0013,0;4.2571,2.6558,0;-1.9615,.4251,0;4.6201,.9615,0;2.1552,2.0893,0;-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;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-1.5898,.0906,0;-2.296,.0534,0;-2.3331,.7596,0;2.1548,2.5893,0;

Duplicates DB13875

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13875.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13875.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13875.sdf

Formula	C₁₃H₁₄N₂O
MW	214.27
InChIKey	RERZNCLIYCABFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.9772
PSA	37.38
MR	69.2337
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.29591
PM7_Total_Energy_ev	-2452.61179
PM7_Electronic_Energy_ev	-15645.60969
PM7_Dipole_Debye	3.38308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.281
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	245.3
PM7_COSMO_Volue_cubic_ang	257.93
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	8.281
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-4.355
PM7_Electronigativity_ev	4.355
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	2.415438741721854
OPENEYE_Name	7-methoxy-1-methyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indole
SMILES	c1cc(cc2c1c3c([nH]2)C(=NCC3)C)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]c1c2CCN=C1C
InChI	1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
InChI_3D	1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
AuxInfo	1/0/N:12,13,2,1,10,11,3,9,7,4,5,6,8,14,15,16/rA:30nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;s8;s5;s10;s9;;d9s11;s6s8;s7s13;s1;s2;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;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;3.9487,1.7045,0;3.3258,-.2052,0;4.3095,.0013,0;4.2571,2.6558,0;-1.9615,.4251,0;4.6201,.9615,0;2.1552,2.0893,0;-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;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-1.5898,.0906,0;-2.296,.0534,0;-2.3331,.7596,0;2.1548,2.5893,0;
Duplicates	DB13875
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13875.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13875.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13875.sdf