CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191189_p7 (105049)

Formula C₁₅H₂₃N₂O₃

MW 279.36

InChIKey WNIFWVAIYDYDNJ-IFTPODDTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.3333

PSA 86.2

MR 80.8568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.81734

PM7_Total_Energy_ev -3404.16677

PM7_Electronic_Energy_ev -23043.25865

PM7_Dipole_Debye 30.99642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.257

PM7_LUMO_Energy_ev -3.896

PM7_COSMO_Area_square_ang 340.37

PM7_COSMO_Volue_cubic_ang 356.79

PM7_Electron_Affinity_ev 3.896

PM7_Ionization_Energy_ev 10.257

PM7_Energy_Gap_ev 6.361

PM7_Global_Hardness_ev 3.1805

PM7_Global_Softness_ev 0.31441597233139446

PM7_Chemical_Potential_ev -7.0765

PM7_Electronigativity_ev 7.0765

PM7_Back_Donation_Energy_ev -0.795125

PM7_Electrophilicity_ev 7.872481095739664

OPENEYE_Name 5-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]pentylammonium

SMILES c1cc(c(cc1C=CC(=O)NCCCCC[NH3+])OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)NCCCCC[NH3+])ccc1O

InChI 1/C15H22N2O3/c1-20-14-11-12(5-7-13(14)18)6-8-15(19)17-10-4-2-3-9-16/h5-8,11,18H,2-4,9-10,16H2,1H3,(H,17,19)/p+1/fC15H23N2O3/h16-17H/q+1

InChI_3D 1S/C15H22N2O3/c1-20-14-11-12(5-7-13(14)18)6-8-15(19)17-10-4-2-3-9-16/h5-8,11,18H,2-4,9-10,16H2,1H3,(H,17,19)/p+1/b8-6+

AuxInfo 1/1/N:10,11,12,13,1,7,2,8,14,15,3,4,5,6,9,16,17,19,18,20/F:m/rA:43nCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s13;s14;s9s15;d9;s5;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;.866,3.5104,0;5.1911,-4.0088,0;6.0564,-4.51,0;4.3258,-3.5075,0;6.9217,-5.0113,0;3.4605,-3.0063,0;7.787,-5.5125,0;2.5952,-2.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.4417,-3.5761,0;4.9405,-4.4414,0;5.8058,-4.9427,0;6.307,-4.0774,0;4.5764,-3.0749,0;4.0752,-3.9402,0;6.6711,-5.4439,0;7.1723,-4.5786,0;3.7111,-2.5736,0;3.2099,-3.4389,0;7.5364,-5.9452,0;8.0376,-5.0799,0;2.1618,-2.7544,0;-2.1673,1.7489,0;8.2196,-5.7632,0;

Duplicates ChEBI191189_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191189_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191189_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191189_p7.sdf

Formula	C₁₅H₂₃N₂O₃
MW	279.36
InChIKey	WNIFWVAIYDYDNJ-IFTPODDTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.3333
PSA	86.2
MR	80.8568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.81734
PM7_Total_Energy_ev	-3404.16677
PM7_Electronic_Energy_ev	-23043.25865
PM7_Dipole_Debye	30.99642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.257
PM7_LUMO_Energy_ev	-3.896
PM7_COSMO_Area_square_ang	340.37
PM7_COSMO_Volue_cubic_ang	356.79
PM7_Electron_Affinity_ev	3.896
PM7_Ionization_Energy_ev	10.257
PM7_Energy_Gap_ev	6.361
PM7_Global_Hardness_ev	3.1805
PM7_Global_Softness_ev	0.31441597233139446
PM7_Chemical_Potential_ev	-7.0765
PM7_Electronigativity_ev	7.0765
PM7_Back_Donation_Energy_ev	-0.795125
PM7_Electrophilicity_ev	7.872481095739664
OPENEYE_Name	5-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]pentylammonium
SMILES	c1cc(c(cc1C=CC(=O)NCCCCC[NH3+])OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCCCC[NH3+])ccc1O
InChI	1/C15H22N2O3/c1-20-14-11-12(5-7-13(14)18)6-8-15(19)17-10-4-2-3-9-16/h5-8,11,18H,2-4,9-10,16H2,1H3,(H,17,19)/p+1/fC15H23N2O3/h16-17H/q+1
InChI_3D	1S/C15H22N2O3/c1-20-14-11-12(5-7-13(14)18)6-8-15(19)17-10-4-2-3-9-16/h5-8,11,18H,2-4,9-10,16H2,1H3,(H,17,19)/p+1/b8-6+
AuxInfo	1/1/N:10,11,12,13,1,7,2,8,14,15,3,4,5,6,9,16,17,19,18,20/F:m/rA:43nCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s13;s14;s9s15;d9;s5;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;.866,3.5104,0;5.1911,-4.0088,0;6.0564,-4.51,0;4.3258,-3.5075,0;6.9217,-5.0113,0;3.4605,-3.0063,0;7.787,-5.5125,0;2.5952,-2.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.4417,-3.5761,0;4.9405,-4.4414,0;5.8058,-4.9427,0;6.307,-4.0774,0;4.5764,-3.0749,0;4.0752,-3.9402,0;6.6711,-5.4439,0;7.1723,-4.5786,0;3.7111,-2.5736,0;3.2099,-3.4389,0;7.5364,-5.9452,0;8.0376,-5.0799,0;2.1618,-2.7544,0;-2.1673,1.7489,0;8.2196,-5.7632,0;
Duplicates	ChEBI191189_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191189_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191189_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191189_p7.sdf