CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2089_p7 (460)

Formula C₁₁H₁₅N₂O

MW 191.25

InChIKey JTEJPPKMYBDEMY-AUNUCSJXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 0.9609

PSA 52.66

MR 58.5288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.73196

PM7_Total_Energy_ev -2214.02502

PM7_Electronic_Energy_ev -13483.73889

PM7_Dipole_Debye 18.31172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.996

PM7_LUMO_Energy_ev -3.744

PM7_COSMO_Area_square_ang 234.69

PM7_COSMO_Volue_cubic_ang 241.86

PM7_Electron_Affinity_ev 3.744

PM7_Ionization_Energy_ev 10.996

PM7_Energy_Gap_ev 7.252

PM7_Global_Hardness_ev 3.626

PM7_Global_Softness_ev 0.27578599007170435

PM7_Chemical_Potential_ev -7.37

PM7_Electronigativity_ev 7.37

PM7_Back_Donation_Energy_ev -0.9065

PM7_Electrophilicity_ev 7.489920022062879

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

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

Canonical_SMILES COc1ccc2c(c1)c(c[nH]2)CC[NH3+]

InChI 1/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1/fC11H15N2O/h12H/q+1

InChI_3D 1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1

AuxInfo 1/1/N:9,2,1,10,11,3,4,6,8,5,7,13,12,14/F:m/rA:29nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s10;s4s7;s11;s8s9;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;/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;;-.8639,-1.5013,0;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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;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;3.7752,-3.6413,0;

Duplicates ChEBI2089_p7;ChEBI166874

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2089_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2089_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2089_p7.sdf

Formula	C₁₁H₁₅N₂O
MW	191.25
InChIKey	JTEJPPKMYBDEMY-AUNUCSJXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	0.9609
PSA	52.66
MR	58.5288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.73196
PM7_Total_Energy_ev	-2214.02502
PM7_Electronic_Energy_ev	-13483.73889
PM7_Dipole_Debye	18.31172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.996
PM7_LUMO_Energy_ev	-3.744
PM7_COSMO_Area_square_ang	234.69
PM7_COSMO_Volue_cubic_ang	241.86
PM7_Electron_Affinity_ev	3.744
PM7_Ionization_Energy_ev	10.996
PM7_Energy_Gap_ev	7.252
PM7_Global_Hardness_ev	3.626
PM7_Global_Softness_ev	0.27578599007170435
PM7_Chemical_Potential_ev	-7.37
PM7_Electronigativity_ev	7.37
PM7_Back_Donation_Energy_ev	-0.9065
PM7_Electrophilicity_ev	7.489920022062879
OPENEYE_Name	2-(5-methoxy-1~{H}-indol-3-yl)ethylammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH3+])OC
Canonical_SMILES	COc1ccc2c(c1)c(c[nH]2)CC[NH3+]
InChI	1/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1/fC11H15N2O/h12H/q+1
InChI_3D	1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1
AuxInfo	1/1/N:9,2,1,10,11,3,4,6,8,5,7,13,12,14/F:m/rA:29nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s10;s4s7;s11;s8s9;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;/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;;-.8639,-1.5013,0;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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;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;3.7752,-3.6413,0;
Duplicates	ChEBI2089_p7;ChEBI166874
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2089_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2089_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2089_p7.sdf