CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9798_p7 (4513)

Formula C₁₁H₁₆NO₃

MW 210.25

InChIKey SBBWEQLNKVHYCX-YUORIWCDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 0.1083

PSA 74.17

MR 57.9091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.19457

PM7_Total_Energy_ev -2632.66894

PM7_Electronic_Energy_ev -16222.19389

PM7_Dipole_Debye 12.55725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.092

PM7_LUMO_Energy_ev -4.218

PM7_COSMO_Area_square_ang 241.78

PM7_COSMO_Volue_cubic_ang 269.23

PM7_Electron_Affinity_ev 4.218

PM7_Ionization_Energy_ev 12.092

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -8.155

PM7_Electronigativity_ev 8.155

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 8.446028067056135

OPENEYE_Name [(1~{S})-2-ethoxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1CC(C(=O)OCC)[NH3+])O

Canonical_SMILES CCOC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]

InChI 1/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/p+1/fC11H16NO3/h12H/q+1

InChI_3D 1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:8,10,1,2,3,4,9,5,6,11,7,12,14,13,15/E:(3,4)(5,6)/F:m/E:m/rA:31cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s8;s7s9;s11;d7;s6;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-3.5,-2.866,0;0,-1,0;-2.5,-2.866,0;0,-2,0;1,-2,0;-1.5,-1.134,0;0,3.0104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,-3.366,0;-3.5,-2.366,0;-4,-2.866,0;.5,-1,0;-.5,-1,0;-2.5,-2.366,0;-2.5,-3.366,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;-.433,3.2604,0;1.5,-2,0;

Duplicates ChEBI9798_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9798_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9798_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9798_p7.sdf

Formula	C₁₁H₁₆NO₃
MW	210.25
InChIKey	SBBWEQLNKVHYCX-YUORIWCDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	0.1083
PSA	74.17
MR	57.9091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.19457
PM7_Total_Energy_ev	-2632.66894
PM7_Electronic_Energy_ev	-16222.19389
PM7_Dipole_Debye	12.55725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.092
PM7_LUMO_Energy_ev	-4.218
PM7_COSMO_Area_square_ang	241.78
PM7_COSMO_Volue_cubic_ang	269.23
PM7_Electron_Affinity_ev	4.218
PM7_Ionization_Energy_ev	12.092
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-8.155
PM7_Electronigativity_ev	8.155
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	8.446028067056135
OPENEYE_Name	[(1~{S})-2-ethoxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)OCC)[NH3+])O
Canonical_SMILES	CCOC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]
InChI	1/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/p+1/fC11H16NO3/h12H/q+1
InChI_3D	1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:8,10,1,2,3,4,9,5,6,11,7,12,14,13,15/E:(3,4)(5,6)/F:m/E:m/rA:31cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s8;s7s9;s11;d7;s6;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-3.5,-2.866,0;0,-1,0;-2.5,-2.866,0;0,-2,0;1,-2,0;-1.5,-1.134,0;0,3.0104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,-3.366,0;-3.5,-2.366,0;-4,-2.866,0;.5,-1,0;-.5,-1,0;-2.5,-2.366,0;-2.5,-3.366,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;-.433,3.2604,0;1.5,-2,0;
Duplicates	ChEBI9798_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9798_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9798_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9798_p7.sdf