CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16353 (5580)

Formula C₁₆H₂₄NO₅

MW 310.37

InChIKey HUJXHFRXWWGYQH-JHMBMFBYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 1.672

PSA 64.99

MR 84.0414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.65785

PM7_Total_Energy_ev -3943.87445

PM7_Electronic_Energy_ev -27375.38577

PM7_Dipole_Debye 28.79906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.319

PM7_LUMO_Energy_ev -4.364

PM7_COSMO_Area_square_ang 362.3

PM7_COSMO_Volue_cubic_ang 386.12

PM7_Electron_Affinity_ev 4.364

PM7_Ionization_Energy_ev 10.319

PM7_Energy_Gap_ev 5.955

PM7_Global_Hardness_ev 2.9775

PM7_Global_Softness_ev 0.33585222502099077

PM7_Chemical_Potential_ev -7.3415

PM7_Electronigativity_ev 7.3415

PM7_Back_Donation_Energy_ev -0.744375

PM7_Electrophilicity_ev 9.050818178001679

OPENEYE_Name 2-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxyethyl-trimethyl-ammonium

SMILES c1c(cc(c(c1OC)O)OC)C=CC(=O)OCC[N+](C)(C)C

Canonical_SMILES COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(c1O)OC

InChI 1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1

InChI_3D 1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1

AuxInfo 1/1/N:10,11,12,13,14,7,8,15,16,1,2,3,4,5,9,6,17,18,19,20,21,22/E:(1,2,3)(4,5)(10,11)(13,14)(20,21)/F:m/E:m/CRV:17+1,19-1/rA:46nCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;;;;s15;s10s11s12s15;d9;s6;s4s13;s5s14;s9s16;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-7,0;.7321,-6,0;2.7321,-6,0;-2.3886,3.3732,0;1.7379,3.0001,0;1.7321,-5,0;1.7321,-4,0;1.7321,-6,0;0,-3,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-7,0;1.2321,-7,0;1.7321,-7.5,0;.7321,-6.5,0;.7321,-5.5,0;.2321,-6,0;2.7321,-5.5,0;2.7321,-6.5,0;3.2321,-6,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.2321,-5,0;1.2321,-5,0;1.2321,-4,0;2.2321,-4,0;-.433,3.2604,0;

Duplicates ChEBI16353

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16353.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16353.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16353.sdf

Formula	C₁₆H₂₄NO₅
MW	310.37
InChIKey	HUJXHFRXWWGYQH-JHMBMFBYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	1.672
PSA	64.99
MR	84.0414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.65785
PM7_Total_Energy_ev	-3943.87445
PM7_Electronic_Energy_ev	-27375.38577
PM7_Dipole_Debye	28.79906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.319
PM7_LUMO_Energy_ev	-4.364
PM7_COSMO_Area_square_ang	362.3
PM7_COSMO_Volue_cubic_ang	386.12
PM7_Electron_Affinity_ev	4.364
PM7_Ionization_Energy_ev	10.319
PM7_Energy_Gap_ev	5.955
PM7_Global_Hardness_ev	2.9775
PM7_Global_Softness_ev	0.33585222502099077
PM7_Chemical_Potential_ev	-7.3415
PM7_Electronigativity_ev	7.3415
PM7_Back_Donation_Energy_ev	-0.744375
PM7_Electrophilicity_ev	9.050818178001679
OPENEYE_Name	2-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxyethyl-trimethyl-ammonium
SMILES	c1c(cc(c(c1OC)O)OC)C=CC(=O)OCC[N+](C)(C)C
Canonical_SMILES	COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(c1O)OC
InChI	1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1
InChI_3D	1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
AuxInfo	1/1/N:10,11,12,13,14,7,8,15,16,1,2,3,4,5,9,6,17,18,19,20,21,22/E:(1,2,3)(4,5)(10,11)(13,14)(20,21)/F:m/E:m/CRV:17+1,19-1/rA:46nCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;;;;s15;s10s11s12s15;d9;s6;s4s13;s5s14;s9s16;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-7,0;.7321,-6,0;2.7321,-6,0;-2.3886,3.3732,0;1.7379,3.0001,0;1.7321,-5,0;1.7321,-4,0;1.7321,-6,0;0,-3,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-7,0;1.2321,-7,0;1.7321,-7.5,0;.7321,-6.5,0;.7321,-5.5,0;.2321,-6,0;2.7321,-5.5,0;2.7321,-6.5,0;3.2321,-6,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.2321,-5,0;1.2321,-5,0;1.2321,-4,0;2.2321,-4,0;-.433,3.2604,0;
Duplicates	ChEBI16353
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16353.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16353.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16353.sdf