CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34327_p7 (10865)

Formula C₁₂H₁₈NO₂

MW 208.28

InChIKey HYFRSDYVPRIFOE-RLXFMVOHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 0.378

PSA 30.74

MR 61.1032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.76876

PM7_Total_Energy_ev -2486.93632

PM7_Electronic_Energy_ev -15057.2934

PM7_Dipole_Debye 20.44393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.011

PM7_LUMO_Energy_ev -4.286

PM7_COSMO_Area_square_ang 266.86

PM7_COSMO_Volue_cubic_ang 276.17

PM7_Electron_Affinity_ev 4.286

PM7_Ionization_Energy_ev 12.011

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -8.1485

PM7_Electronigativity_ev 8.1485

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 8.5952171197411

OPENEYE_Name 3-benzoyloxypropyl(dimethyl)ammonium

SMILES c1ccc(cc1)C(=O)OCCC[NH+](C)C

Canonical_SMILES O=C(c1ccccc1)OCCC[NH+](C)C

InChI 1/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3/p+1/fC12H18NO2/h13H/q+1

InChI_3D 1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3/p+1

AuxInfo 1/1/N:8,9,1,2,3,10,4,5,11,12,6,7,13,14,15/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s10;s10;s8s9s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-2.866,4.5104,0;-3.866,5.5104,0;-.866,5.5104,0;-1.866,5.5104,0;-.866,4.5104,0;-2.866,5.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.366,4.5104,0;-3.366,4.5104,0;-2.866,4.0104,0;-3.866,5.0104,0;-3.866,6.0104,0;-4.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-1.866,5.0104,0;-1.866,6.0104,0;-.366,4.5104,0;-1.366,4.5104,0;-2.866,6.0104,0;

Duplicates ChEBI34327_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34327_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34327_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34327_p7.sdf

Formula	C₁₂H₁₈NO₂
MW	208.28
InChIKey	HYFRSDYVPRIFOE-RLXFMVOHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	0.378
PSA	30.74
MR	61.1032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.76876
PM7_Total_Energy_ev	-2486.93632
PM7_Electronic_Energy_ev	-15057.2934
PM7_Dipole_Debye	20.44393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.011
PM7_LUMO_Energy_ev	-4.286
PM7_COSMO_Area_square_ang	266.86
PM7_COSMO_Volue_cubic_ang	276.17
PM7_Electron_Affinity_ev	4.286
PM7_Ionization_Energy_ev	12.011
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-8.1485
PM7_Electronigativity_ev	8.1485
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	8.5952171197411
OPENEYE_Name	3-benzoyloxypropyl(dimethyl)ammonium
SMILES	c1ccc(cc1)C(=O)OCCC[NH+](C)C
Canonical_SMILES	O=C(c1ccccc1)OCCC[NH+](C)C
InChI	1/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3/p+1/fC12H18NO2/h13H/q+1
InChI_3D	1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3/p+1
AuxInfo	1/1/N:8,9,1,2,3,10,4,5,11,12,6,7,13,14,15/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s10;s10;s8s9s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-2.866,4.5104,0;-3.866,5.5104,0;-.866,5.5104,0;-1.866,5.5104,0;-.866,4.5104,0;-2.866,5.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.366,4.5104,0;-3.366,4.5104,0;-2.866,4.0104,0;-3.866,5.0104,0;-3.866,6.0104,0;-4.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-1.866,5.0104,0;-1.866,6.0104,0;-.366,4.5104,0;-1.366,4.5104,0;-2.866,6.0104,0;
Duplicates	ChEBI34327_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34327_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34327_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34327_p7.sdf