CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31879 (9863)

Formula C₁₃H₁₉N₂O

MW 219.31

InChIKey HIYGARYIJIZXGW-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 134.70276

PM7_Total_Energy_ev -2514.14449

PM7_Electronic_Energy_ev -16855.66782

PM7_Dipole_Debye 14.75135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.045

PM7_LUMO_Energy_ev -3.968

PM7_COSMO_Area_square_ang 263.69

PM7_COSMO_Volue_cubic_ang 292.89

PM7_Electron_Affinity_ev 3.968

PM7_Ionization_Energy_ev 11.045

PM7_Energy_Gap_ev 7.077

PM7_Global_Hardness_ev 3.5385

PM7_Global_Softness_ev 0.2826056238519147

PM7_Chemical_Potential_ev -7.5065

PM7_Electronigativity_ev 7.5065

PM7_Back_Donation_Energy_ev -0.884625

PM7_Electrophilicity_ev 7.962066165041684

OPENEYE_Name 2-(5-hydroxy-1~{H}-indol-3-yl)ethyl-trimethyl-ammonium

SMILES c1cc(cc2c1[nH]cc2CC[N+](C)(C)C)O

Canonical_SMILES Oc1ccc2c(c1)c(CC[N+](C)(C)C)c[nH]2

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

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

AuxInfo 1/1/N:9,10,11,2,1,12,13,3,4,6,8,5,7,14,15,16/E:(1,2,3)/F:m/E:m/CRV:15+1,16-1/rA:35nCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;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:.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;;3.9297,-4.1168,0;2.6696,-3.4747,0;4.5718,-2.8567,0;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;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.8241,-3.9502,0;2.5152,-2.9991,0;2.1941,-3.6292,0;4.4173,-2.3812,0;4.7263,-3.3323,0;5.0473,-2.7023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-.8646,-1.0013,0;

Duplicates ChEBI31879

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31879.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31879.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31879.sdf

Formula	C₁₃H₁₉N₂O
MW	219.31
InChIKey	HIYGARYIJIZXGW-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	134.70276
PM7_Total_Energy_ev	-2514.14449
PM7_Electronic_Energy_ev	-16855.66782
PM7_Dipole_Debye	14.75135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.045
PM7_LUMO_Energy_ev	-3.968
PM7_COSMO_Area_square_ang	263.69
PM7_COSMO_Volue_cubic_ang	292.89
PM7_Electron_Affinity_ev	3.968
PM7_Ionization_Energy_ev	11.045
PM7_Energy_Gap_ev	7.077
PM7_Global_Hardness_ev	3.5385
PM7_Global_Softness_ev	0.2826056238519147
PM7_Chemical_Potential_ev	-7.5065
PM7_Electronigativity_ev	7.5065
PM7_Back_Donation_Energy_ev	-0.884625
PM7_Electrophilicity_ev	7.962066165041684
OPENEYE_Name	2-(5-hydroxy-1~{H}-indol-3-yl)ethyl-trimethyl-ammonium
SMILES	c1cc(cc2c1[nH]cc2CC[N+](C)(C)C)O
Canonical_SMILES	Oc1ccc2c(c1)c(CC[N+](C)(C)C)c[nH]2
InChI	1/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1/fC13H19N2O/h16H/q+1
InChI_3D	1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1
AuxInfo	1/1/N:9,10,11,2,1,12,13,3,4,6,8,5,7,14,15,16/E:(1,2,3)/F:m/E:m/CRV:15+1,16-1/rA:35nCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;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:.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;;3.9297,-4.1168,0;2.6696,-3.4747,0;4.5718,-2.8567,0;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;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.8241,-3.9502,0;2.5152,-2.9991,0;2.1941,-3.6292,0;4.4173,-2.3812,0;4.7263,-3.3323,0;5.0473,-2.7023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-.8646,-1.0013,0;
Duplicates	ChEBI31879
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31879.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31879.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31879.sdf