CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193061 (106505)

Formula C₁₃H₁₉N₂O

MW 219.31

InChIKey RMPOMMZKJNCOTM-HVCKUVCYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.1222

PSA 36.02

MR 66.8901

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.43358

PM7_Total_Energy_ev -2514.35139

PM7_Electronic_Energy_ev -17258.65906

PM7_Dipole_Debye 11.36069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.953

PM7_LUMO_Energy_ev -3.746

PM7_COSMO_Area_square_ang 257.47

PM7_COSMO_Volue_cubic_ang 289.8

PM7_Electron_Affinity_ev 3.746

PM7_Ionization_Energy_ev 10.953

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -7.3495

PM7_Electronigativity_ev 7.3495

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 7.494817573192729

OPENEYE_Name 2-(4-hydroxy-1~{H}-indol-3-yl)ethyl-trimethyl-ammonium

SMILES c1cc2c(c(c[nH]2)CC[N+](C)(C)C)c(c1)O

Canonical_SMILES Oc1cccc2c1c(c[nH]2)CC[N+](C)(C)C

InChI 1/C13H18N2O/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(16)13(10)11/h4-6,9,14H,7-8H2,1-3H3/p+1/fC13H19N2O/h16H/q+1

InChI_3D 1S/C13H18N2O/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(16)13(10)11/h4-6,9,14H,7-8H2,1-3H3/p+1

AuxInfo 1/1/N:9,10,11,1,2,3,12,13,4,6,7,8,5,14,15,16/E:(1,2,3)/F:m/E:m/CRV:15+1,16-1/rA:35nCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;;s6;s12;s4s7;s9s10s11s13;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;4.1614,-4.8301,0;4.8035,-3.57,0;2.9014,-4.188,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;3.6859,-4.9846,0;4.6369,-4.6756,0;4.3159,-5.3056,0;4.958,-4.0456,0;4.649,-3.0945,0;5.279,-3.4156,0;2.7469,-3.7125,0;3.0559,-4.6635,0;2.4258,-4.3425,0;2.759,-2.1314,0;3.71,-1.8224,0;3.0679,-3.0824,0;4.019,-2.7735,0;2.8483,1.7924,0;1.3004,-1.748,0;

Duplicates ChEBI193061

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193061.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193061.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193061.sdf

Formula	C₁₃H₁₉N₂O
MW	219.31
InChIKey	RMPOMMZKJNCOTM-HVCKUVCYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.1222
PSA	36.02
MR	66.8901
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.43358
PM7_Total_Energy_ev	-2514.35139
PM7_Electronic_Energy_ev	-17258.65906
PM7_Dipole_Debye	11.36069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.953
PM7_LUMO_Energy_ev	-3.746
PM7_COSMO_Area_square_ang	257.47
PM7_COSMO_Volue_cubic_ang	289.8
PM7_Electron_Affinity_ev	3.746
PM7_Ionization_Energy_ev	10.953
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-7.3495
PM7_Electronigativity_ev	7.3495
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	7.494817573192729
OPENEYE_Name	2-(4-hydroxy-1~{H}-indol-3-yl)ethyl-trimethyl-ammonium
SMILES	c1cc2c(c(c[nH]2)CC[N+](C)(C)C)c(c1)O
Canonical_SMILES	Oc1cccc2c1c(c[nH]2)CC[N+](C)(C)C
InChI	1/C13H18N2O/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(16)13(10)11/h4-6,9,14H,7-8H2,1-3H3/p+1/fC13H19N2O/h16H/q+1
InChI_3D	1S/C13H18N2O/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(16)13(10)11/h4-6,9,14H,7-8H2,1-3H3/p+1
AuxInfo	1/1/N:9,10,11,1,2,3,12,13,4,6,7,8,5,14,15,16/E:(1,2,3)/F:m/E:m/CRV:15+1,16-1/rA:35nCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;;s6;s12;s4s7;s9s10s11s13;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;4.1614,-4.8301,0;4.8035,-3.57,0;2.9014,-4.188,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;3.6859,-4.9846,0;4.6369,-4.6756,0;4.3159,-5.3056,0;4.958,-4.0456,0;4.649,-3.0945,0;5.279,-3.4156,0;2.7469,-3.7125,0;3.0559,-4.6635,0;2.4258,-4.3425,0;2.759,-2.1314,0;3.71,-1.8224,0;3.0679,-3.0824,0;4.019,-2.7735,0;2.8483,1.7924,0;1.3004,-1.748,0;
Duplicates	ChEBI193061
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193061.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193061.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193061.sdf