CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187735 (102139)

Formula C₁₅H₂₂NO₅

MW 296.34

InChIKey ZXGJGAAWPIAKMZ-FDBKSDNFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.369

PSA 75.99

MR 79.5724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.56009

PM7_Total_Energy_ev -3794.36075

PM7_Electronic_Energy_ev -25376.93895

PM7_Dipole_Debye 28.3054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.493

PM7_LUMO_Energy_ev -4.391

PM7_COSMO_Area_square_ang 342.87

PM7_COSMO_Volue_cubic_ang 365.8

PM7_Electron_Affinity_ev 4.391

PM7_Ionization_Energy_ev 10.493

PM7_Energy_Gap_ev 6.102

PM7_Global_Hardness_ev 3.051

PM7_Global_Softness_ev 0.3277613897082924

PM7_Chemical_Potential_ev -7.442

PM7_Electronigativity_ev 7.442

PM7_Back_Donation_Energy_ev -0.76275

PM7_Electrophilicity_ev 9.076264175680105

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

SMILES c1c(cc(c(c1O)O)OC)C=CC(=O)OCC[N+](C)(C)C

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

InChI 1/C15H21NO5/c1-16(2,3)7-8-21-14(18)6-5-11-9-12(17)15(19)13(10-11)20-4/h5-6,9-10H,7-8H2,1-4H3,(H-,17,18,19)/p+1/fC15H22NO5/h17,19H/q+1

InChI_3D 1S/C15H21NO5/c1-16(2,3)7-8-21-14(18)6-5-11-9-12(17)15(19)13(10-11)20-4/h5-6,9-10H,7-8H2,1-4H3,(H-,17,18,19)/p+1

AuxInfo 1/2/N:10,11,12,13,7,8,14,15,1,2,3,4,5,9,6,16,18,17,19,20,21/E:(1,2,3)/F:m/E:m/CRV:16+1,17-1/rA:43nCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;;;s14;s10s11s12s14;d9;s4;s6;s5s13;s9s15;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;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;1.7379,3.0001,0;1.7321,-5,0;1.7321,-4,0;1.7321,-6,0;0,-3,0;-1.735,2.0001,0;0,3.0104,0;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;1.2379,3.0016,0;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;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI187735

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187735.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187735.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187735.sdf

Formula	C₁₅H₂₂NO₅
MW	296.34
InChIKey	ZXGJGAAWPIAKMZ-FDBKSDNFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.369
PSA	75.99
MR	79.5724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.56009
PM7_Total_Energy_ev	-3794.36075
PM7_Electronic_Energy_ev	-25376.93895
PM7_Dipole_Debye	28.3054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.493
PM7_LUMO_Energy_ev	-4.391
PM7_COSMO_Area_square_ang	342.87
PM7_COSMO_Volue_cubic_ang	365.8
PM7_Electron_Affinity_ev	4.391
PM7_Ionization_Energy_ev	10.493
PM7_Energy_Gap_ev	6.102
PM7_Global_Hardness_ev	3.051
PM7_Global_Softness_ev	0.3277613897082924
PM7_Chemical_Potential_ev	-7.442
PM7_Electronigativity_ev	7.442
PM7_Back_Donation_Energy_ev	-0.76275
PM7_Electrophilicity_ev	9.076264175680105
OPENEYE_Name	2-[(~{E})-3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enoyl]oxyethyl-trimethyl-ammonium
SMILES	c1c(cc(c(c1O)O)OC)C=CC(=O)OCC[N+](C)(C)C
Canonical_SMILES	COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(c1O)O
InChI	1/C15H21NO5/c1-16(2,3)7-8-21-14(18)6-5-11-9-12(17)15(19)13(10-11)20-4/h5-6,9-10H,7-8H2,1-4H3,(H-,17,18,19)/p+1/fC15H22NO5/h17,19H/q+1
InChI_3D	1S/C15H21NO5/c1-16(2,3)7-8-21-14(18)6-5-11-9-12(17)15(19)13(10-11)20-4/h5-6,9-10H,7-8H2,1-4H3,(H-,17,18,19)/p+1
AuxInfo	1/2/N:10,11,12,13,7,8,14,15,1,2,3,4,5,9,6,16,18,17,19,20,21/E:(1,2,3)/F:m/E:m/CRV:16+1,17-1/rA:43nCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;;;s14;s10s11s12s14;d9;s4;s6;s5s13;s9s15;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;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;1.7379,3.0001,0;1.7321,-5,0;1.7321,-4,0;1.7321,-6,0;0,-3,0;-1.735,2.0001,0;0,3.0104,0;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;1.2379,3.0016,0;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;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI187735
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187735.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187735.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187735.sdf