CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08839_p7 (8474)

Formula C₁₀H₁₃N₂O

MW 177.23

InChIKey QZAYGJVTTNCVMB-JKSSFTOINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 0.6579

PSA 63.66

MR 54.0598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.68649

PM7_Total_Energy_ev -2064.51428

PM7_Electronic_Energy_ev -11890.20764

PM7_Dipole_Debye 18.07085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.219

PM7_LUMO_Energy_ev -3.795

PM7_COSMO_Area_square_ang 214.85

PM7_COSMO_Volue_cubic_ang 218.77

PM7_Electron_Affinity_ev 3.795

PM7_Ionization_Energy_ev 11.219

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -7.507

PM7_Electronigativity_ev 7.507

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 7.590927936422414

OPENEYE_Name 2-(5-hydroxy-1~{H}-indol-3-yl)ethylammonium

SMILES c1cc(cc2c1[nH]cc2CC[NH3+])O

Canonical_SMILES [NH3+]CCc1c[nH]c2c1cc(O)cc2

InChI 1/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1/fC10H13N2O/h11H/q+1

InChI_3D 1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1

AuxInfo 1/1/N:2,1,9,10,3,4,6,8,5,7,12,11,13/F:m/rA:26nCCCCCCCCCCNN+OHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;s6;s9;s4s7;s10;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;s12;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;-.8646,-1.0013,0;3.7752,-3.6413,0;

Duplicates DB08839_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08839_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08839_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08839_p7.sdf

Formula	C₁₀H₁₃N₂O
MW	177.23
InChIKey	QZAYGJVTTNCVMB-JKSSFTOINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	0.6579
PSA	63.66
MR	54.0598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.68649
PM7_Total_Energy_ev	-2064.51428
PM7_Electronic_Energy_ev	-11890.20764
PM7_Dipole_Debye	18.07085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.219
PM7_LUMO_Energy_ev	-3.795
PM7_COSMO_Area_square_ang	214.85
PM7_COSMO_Volue_cubic_ang	218.77
PM7_Electron_Affinity_ev	3.795
PM7_Ionization_Energy_ev	11.219
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-7.507
PM7_Electronigativity_ev	7.507
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	7.590927936422414
OPENEYE_Name	2-(5-hydroxy-1~{H}-indol-3-yl)ethylammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH3+])O
Canonical_SMILES	[NH3+]CCc1c[nH]c2c1cc(O)cc2
InChI	1/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1/fC10H13N2O/h11H/q+1
InChI_3D	1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1
AuxInfo	1/1/N:2,1,9,10,3,4,6,8,5,7,12,11,13/F:m/rA:26nCCCCCCCCCCNN+OHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;s6;s9;s4s7;s10;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;s12;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;-.8646,-1.0013,0;3.7752,-3.6413,0;
Duplicates	DB08839_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08839_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08839_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08839_p7.sdf