CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186964 (101431)

Formula C₁₄H₂₀NO₄

MW 266.32

InChIKey HLGBXKIGYXVIFU-IUQQEFEINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.3604

PSA 66.76

MR 73.0804

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.33715

PM7_Total_Energy_ev -3349.59833

PM7_Electronic_Energy_ev -21264.99484

PM7_Dipole_Debye 25.6747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.736

PM7_LUMO_Energy_ev -4.37

PM7_COSMO_Area_square_ang 315.17

PM7_COSMO_Volue_cubic_ang 335.91

PM7_Electron_Affinity_ev 4.37

PM7_Ionization_Energy_ev 10.736

PM7_Energy_Gap_ev 6.366

PM7_Global_Hardness_ev 3.183

PM7_Global_Softness_ev 0.3141690229343387

PM7_Chemical_Potential_ev -7.553

PM7_Electronigativity_ev 7.553

PM7_Back_Donation_Energy_ev -0.79575

PM7_Electrophilicity_ev 8.961327207037385

OPENEYE_Name 2-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl-trimethyl-ammonium

SMILES c1cc(c(cc1C=CC(=O)OCC[N+](C)(C)C)O)O

Canonical_SMILES O=C(/C=C/c1ccc(c(c1)O)O)OCC[N+](C)(C)C

InChI 1/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1/fC14H20NO4/h16-17H/q+1

InChI_3D 1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1

AuxInfo 1/2/N:10,11,12,1,7,2,8,13,14,3,4,5,6,9,15,17,18,16,19/E:(1,2,3)/F:m/E:m/CRV:15+1,16-1/rA:39nCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s13;s10s11s12s13;d9;s5;s6;s9s14;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;3.2485,.119,0;3.25,1.119,0;4.1225,5.6178,0;3.1211,4.6192,0;5.1211,4.6163,0;4.1196,3.6178,0;4.1182,2.6178,0;4.1211,4.6178,0;2.3847,1.6203,0;-1.735,2.0001,0;0,3.0104,0;4.1167,1.6178,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.381,-.8797,0;3.6812,-.1316,0;4.6225,5.6171,0;3.6225,5.6185,0;4.1233,6.1178,0;3.1218,5.1192,0;3.1204,4.1192,0;2.6211,4.62,0;5.1203,4.1163,0;5.1218,5.1163,0;5.6211,4.6156,0;4.6196,3.6171,0;3.6196,3.6185,0;3.6182,2.6185,0;4.6182,2.6171,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI186964

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186964.sdf

Formula	C₁₄H₂₀NO₄
MW	266.32
InChIKey	HLGBXKIGYXVIFU-IUQQEFEINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.3604
PSA	66.76
MR	73.0804
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.33715
PM7_Total_Energy_ev	-3349.59833
PM7_Electronic_Energy_ev	-21264.99484
PM7_Dipole_Debye	25.6747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.736
PM7_LUMO_Energy_ev	-4.37
PM7_COSMO_Area_square_ang	315.17
PM7_COSMO_Volue_cubic_ang	335.91
PM7_Electron_Affinity_ev	4.37
PM7_Ionization_Energy_ev	10.736
PM7_Energy_Gap_ev	6.366
PM7_Global_Hardness_ev	3.183
PM7_Global_Softness_ev	0.3141690229343387
PM7_Chemical_Potential_ev	-7.553
PM7_Electronigativity_ev	7.553
PM7_Back_Donation_Energy_ev	-0.79575
PM7_Electrophilicity_ev	8.961327207037385
OPENEYE_Name	2-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl-trimethyl-ammonium
SMILES	c1cc(c(cc1C=CC(=O)OCC[N+](C)(C)C)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(c(c1)O)O)OCC[N+](C)(C)C
InChI	1/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1/fC14H20NO4/h16-17H/q+1
InChI_3D	1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1
AuxInfo	1/2/N:10,11,12,1,7,2,8,13,14,3,4,5,6,9,15,17,18,16,19/E:(1,2,3)/F:m/E:m/CRV:15+1,16-1/rA:39nCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s13;s10s11s12s13;d9;s5;s6;s9s14;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;3.2485,.119,0;3.25,1.119,0;4.1225,5.6178,0;3.1211,4.6192,0;5.1211,4.6163,0;4.1196,3.6178,0;4.1182,2.6178,0;4.1211,4.6178,0;2.3847,1.6203,0;-1.735,2.0001,0;0,3.0104,0;4.1167,1.6178,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.381,-.8797,0;3.6812,-.1316,0;4.6225,5.6171,0;3.6225,5.6185,0;4.1233,6.1178,0;3.1218,5.1192,0;3.1204,4.1192,0;2.6211,4.62,0;5.1203,4.1163,0;5.1218,5.1163,0;5.6211,4.6156,0;4.6196,3.6171,0;3.6196,3.6185,0;3.6182,2.6185,0;4.6182,2.6171,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI186964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186964.sdf