CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187221 (2529118)

Formula C₁₄H₂₁N₂O₃

MW 265.33

InChIKey TXTFWJUWTBOXCY-VFXIGYDYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.3243

PSA 69.56

MR 74.7971

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.25394

PM7_Total_Energy_ev -3254.48861

PM7_Electronic_Energy_ev -21544.59196

PM7_Dipole_Debye 22.64244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.779

PM7_LUMO_Energy_ev -3.954

PM7_COSMO_Area_square_ang 310.2

PM7_COSMO_Volue_cubic_ang 339.09

PM7_Electron_Affinity_ev 3.954

PM7_Ionization_Energy_ev 10.779

PM7_Energy_Gap_ev 6.825

PM7_Global_Hardness_ev 3.4125

PM7_Global_Softness_ev 0.29304029304029305

PM7_Chemical_Potential_ev -7.3665

PM7_Electronigativity_ev 7.3665

PM7_Back_Donation_Energy_ev -0.853125

PM7_Electrophilicity_ev 7.950962967032967

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

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

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

InChI 1/C14H20N2O3/c1-16(2,3)9-8-15-14(19)7-5-11-4-6-12(17)13(18)10-11/h4-7,10H,8-9H2,1-3H3,(H2-,15,17,18,19)/p+1/fC14H21N2O3/h15,17-18H/q+1

InChI_3D 1S/C14H20N2O3/c1-16(2,3)9-8-15-14(19)7-5-11-4-6-12(17)13(18)10-11/h4-7,10H,8-9H2,1-3H3,(H2-,15,17,18,19)/p+1

AuxInfo 1/2/N:10,11,12,1,7,2,8,13,14,3,4,5,6,9,15,16,18,19,17/E:(1,2,3)/F:m/E:m/CRV:16+1,17-1/rA:40nCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s13;s9s13;s10s11s12s14;d9;s5;s6;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;s19;/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;4.1182,2.6178,0;4.1196,3.6178,0;4.1167,1.6178,0;4.1211,4.6178,0;2.3847,1.6203,0;-1.735,2.0001,0;0,3.0104,0;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;3.6182,2.6185,0;4.6182,2.6171,0;4.6196,3.6171,0;3.6196,3.6185,0;4.5494,1.3672,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates CHEMBL5187221

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187221.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187221.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187221.sdf

Formula	C₁₄H₂₁N₂O₃
MW	265.33
InChIKey	TXTFWJUWTBOXCY-VFXIGYDYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.3243
PSA	69.56
MR	74.7971
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.25394
PM7_Total_Energy_ev	-3254.48861
PM7_Electronic_Energy_ev	-21544.59196
PM7_Dipole_Debye	22.64244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.779
PM7_LUMO_Energy_ev	-3.954
PM7_COSMO_Area_square_ang	310.2
PM7_COSMO_Volue_cubic_ang	339.09
PM7_Electron_Affinity_ev	3.954
PM7_Ionization_Energy_ev	10.779
PM7_Energy_Gap_ev	6.825
PM7_Global_Hardness_ev	3.4125
PM7_Global_Softness_ev	0.29304029304029305
PM7_Chemical_Potential_ev	-7.3665
PM7_Electronigativity_ev	7.3665
PM7_Back_Donation_Energy_ev	-0.853125
PM7_Electrophilicity_ev	7.950962967032967
OPENEYE_Name	2-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl-trimethyl-ammonium
SMILES	c1cc(c(cc1C=CC(=O)NCC[N+](C)(C)C)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(c(c1)O)O)NCC[N+](C)(C)C
InChI	1/C14H20N2O3/c1-16(2,3)9-8-15-14(19)7-5-11-4-6-12(17)13(18)10-11/h4-7,10H,8-9H2,1-3H3,(H2-,15,17,18,19)/p+1/fC14H21N2O3/h15,17-18H/q+1
InChI_3D	1S/C14H20N2O3/c1-16(2,3)9-8-15-14(19)7-5-11-4-6-12(17)13(18)10-11/h4-7,10H,8-9H2,1-3H3,(H2-,15,17,18,19)/p+1
AuxInfo	1/2/N:10,11,12,1,7,2,8,13,14,3,4,5,6,9,15,16,18,19,17/E:(1,2,3)/F:m/E:m/CRV:16+1,17-1/rA:40nCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s13;s9s13;s10s11s12s14;d9;s5;s6;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;s19;/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;4.1182,2.6178,0;4.1196,3.6178,0;4.1167,1.6178,0;4.1211,4.6178,0;2.3847,1.6203,0;-1.735,2.0001,0;0,3.0104,0;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;3.6182,2.6185,0;4.6182,2.6171,0;4.6196,3.6171,0;3.6196,3.6185,0;4.5494,1.3672,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	CHEMBL5187221
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187221.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187221.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187221.sdf