CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178112 (94271)

Formula C₁₂H₁₈NO₃

MW 224.28

InChIKey BAPAICNRGIBFJT-KTUZUWOANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.2552

PSA 46.53

MR 61.3469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.48344

PM7_Total_Energy_ev -2782.21559

PM7_Electronic_Energy_ev -17149.5892

PM7_Dipole_Debye 17.296

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.807

PM7_LUMO_Energy_ev -4.389

PM7_COSMO_Area_square_ang 270.32

PM7_COSMO_Volue_cubic_ang 288.62

PM7_Electron_Affinity_ev 4.389

PM7_Ionization_Energy_ev 11.807

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -8.098

PM7_Electronigativity_ev 8.098

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 8.840334861148557

OPENEYE_Name 2-(4-hydroxybenzoyl)oxyethyl-trimethyl-ammonium

SMILES c1cc(ccc1C(=O)OCC[N+](C)(C)C)O

Canonical_SMILES O=C(c1ccc(cc1)O)OCC[N+](C)(C)C

InChI 1/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1/fC12H18NO3/h14H/q+1

InChI_3D 1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1

AuxInfo 1/1/N:8,9,10,1,2,3,4,11,12,5,6,7,13,15,14,16/E:(1,2,3)(4,5)(6,7)/F:m/E:m/CRV:13+1,14-1/rA:34nCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s8s9s10s11;d7;s6;s7s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-5.5,0;-.134,-4.5,0;1.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;.866,-4.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;-.134,-5,0;-.134,-4,0;-.634,-4.5,0;1.866,-4,0;1.866,-5,0;2.366,-4.5,0;1.366,-3.5,0;.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;

Duplicates ChEBI178112

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178112.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178112.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178112.sdf

Formula	C₁₂H₁₈NO₃
MW	224.28
InChIKey	BAPAICNRGIBFJT-KTUZUWOANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.2552
PSA	46.53
MR	61.3469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.48344
PM7_Total_Energy_ev	-2782.21559
PM7_Electronic_Energy_ev	-17149.5892
PM7_Dipole_Debye	17.296
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.807
PM7_LUMO_Energy_ev	-4.389
PM7_COSMO_Area_square_ang	270.32
PM7_COSMO_Volue_cubic_ang	288.62
PM7_Electron_Affinity_ev	4.389
PM7_Ionization_Energy_ev	11.807
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-8.098
PM7_Electronigativity_ev	8.098
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	8.840334861148557
OPENEYE_Name	2-(4-hydroxybenzoyl)oxyethyl-trimethyl-ammonium
SMILES	c1cc(ccc1C(=O)OCC[N+](C)(C)C)O
Canonical_SMILES	O=C(c1ccc(cc1)O)OCC[N+](C)(C)C
InChI	1/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1/fC12H18NO3/h14H/q+1
InChI_3D	1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1
AuxInfo	1/1/N:8,9,10,1,2,3,4,11,12,5,6,7,13,15,14,16/E:(1,2,3)(4,5)(6,7)/F:m/E:m/CRV:13+1,14-1/rA:34nCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s8s9s10s11;d7;s6;s7s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-5.5,0;-.134,-4.5,0;1.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;.866,-4.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;-.134,-5,0;-.134,-4,0;-.634,-4.5,0;1.866,-4,0;1.866,-5,0;2.366,-4.5,0;1.366,-3.5,0;.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;
Duplicates	ChEBI178112
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178112.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178112.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178112.sdf