CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180381_p7 (96236)

Formula C₁₂H₁₆NO₅

MW 254.26

InChIKey YCUOBBBUKFJPOD-TWLIGFEUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP -0.3549

PSA 100.47

MR 64.6011

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.69022

PM7_Total_Energy_ev -3345.79542

PM7_Electronic_Energy_ev -22695.07992

PM7_Dipole_Debye 8.90267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.455

PM7_LUMO_Energy_ev -4.105

PM7_COSMO_Area_square_ang 252.96

PM7_COSMO_Volue_cubic_ang 299.47

PM7_Electron_Affinity_ev 4.105

PM7_Ionization_Energy_ev 12.455

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -8.28

PM7_Electronigativity_ev 8.28

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 8.210586826347305

OPENEYE_Name [2-[3-(4-hydroxy-3-methoxy-phenyl)propanoyloxy]-2-oxo-ethyl]ammonium

SMILES c1cc(c(cc1CCC(=O)OC(=O)C[NH3+])OC)O

Canonical_SMILES COc1cc(CCC(=O)OC(=O)C[NH3+])ccc1O

InChI 1/C12H15NO5/c1-17-10-6-8(2-4-9(10)14)3-5-11(15)18-12(16)7-13/h2,4,6,14H,3,5,7,13H2,1H3/p+1/fC12H16NO5/h13H/q+1

InChI_3D 1S/C12H15NO5/c1-17-10-6-8(2-4-9(10)14)3-5-11(15)18-12(16)7-13/h2,4,6,14H,3,5,7,13H2,1H3/p+1

AuxInfo 1/1/N:9,1,10,2,11,3,12,4,5,6,7,8,13,16,14,15,17,18/F:m/rA:34nCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7s10;s8;s12;d7;d8;s5;s6s9;s7s8;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;4.3272,-2.5075,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3258,-3.5075,0;4.3243,-4.5075,0;4.3301,-.5075,0;5.194,-2.0088,0;-1.735,2.0001,0;0,3.0104,0;3.4619,-2.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;2.8487,-.0724,0;2.3475,-.9377,0;3.8258,-3.5068,0;4.8258,-3.5082,0;3.8243,-4.5068,0;4.8243,-4.5082,0;-2.1673,1.7489,0;4.3236,-5.0075,0;

Duplicates ChEBI180381_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180381_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180381_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180381_p7.sdf

Formula	C₁₂H₁₆NO₅
MW	254.26
InChIKey	YCUOBBBUKFJPOD-TWLIGFEUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	-0.3549
PSA	100.47
MR	64.6011
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.69022
PM7_Total_Energy_ev	-3345.79542
PM7_Electronic_Energy_ev	-22695.07992
PM7_Dipole_Debye	8.90267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.455
PM7_LUMO_Energy_ev	-4.105
PM7_COSMO_Area_square_ang	252.96
PM7_COSMO_Volue_cubic_ang	299.47
PM7_Electron_Affinity_ev	4.105
PM7_Ionization_Energy_ev	12.455
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-8.28
PM7_Electronigativity_ev	8.28
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	8.210586826347305
OPENEYE_Name	[2-[3-(4-hydroxy-3-methoxy-phenyl)propanoyloxy]-2-oxo-ethyl]ammonium
SMILES	c1cc(c(cc1CCC(=O)OC(=O)C[NH3+])OC)O
Canonical_SMILES	COc1cc(CCC(=O)OC(=O)C[NH3+])ccc1O
InChI	1/C12H15NO5/c1-17-10-6-8(2-4-9(10)14)3-5-11(15)18-12(16)7-13/h2,4,6,14H,3,5,7,13H2,1H3/p+1/fC12H16NO5/h13H/q+1
InChI_3D	1S/C12H15NO5/c1-17-10-6-8(2-4-9(10)14)3-5-11(15)18-12(16)7-13/h2,4,6,14H,3,5,7,13H2,1H3/p+1
AuxInfo	1/1/N:9,1,10,2,11,3,12,4,5,6,7,8,13,16,14,15,17,18/F:m/rA:34nCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7s10;s8;s12;d7;d8;s5;s6s9;s7s8;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;4.3272,-2.5075,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3258,-3.5075,0;4.3243,-4.5075,0;4.3301,-.5075,0;5.194,-2.0088,0;-1.735,2.0001,0;0,3.0104,0;3.4619,-2.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;2.8487,-.0724,0;2.3475,-.9377,0;3.8258,-3.5068,0;4.8258,-3.5082,0;3.8243,-4.5068,0;4.8243,-4.5082,0;-2.1673,1.7489,0;4.3236,-5.0075,0;
Duplicates	ChEBI180381_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180381_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180381_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180381_p7.sdf