CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189377_s0_p7 (103618)

Formula C₁₂H₁₈NO

MW 192.28

InChIKey IBZRXTVDTGVBIS-PKWPMFEMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 1.0678

PSA 33.68

MR 60.2419

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.33455

PM7_Total_Energy_ev -2192.25678

PM7_Electronic_Energy_ev -13913.15865

PM7_Dipole_Debye 11.2947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.436

PM7_LUMO_Energy_ev -4.128

PM7_COSMO_Area_square_ang 245.8

PM7_COSMO_Volue_cubic_ang 260.63

PM7_Electron_Affinity_ev 4.128

PM7_Ionization_Energy_ev 12.436

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -8.282

PM7_Electronigativity_ev 8.282

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 8.256081367356764

OPENEYE_Name [(1~{S})-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl]-methyl-ammonium

SMILES c1cc(c(cc1C(=O)C(C)[NH2+]C)C)C

Canonical_SMILES C[NH2+][C@H](C(=O)c1ccc(c(c1)C)C)C

InChI 1/C12H17NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h5-7,10,13H,1-4H3/p+1/fC12H18NO/h13H/q+1

InChI_3D 1S/C12H17NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h5-7,10,13H,1-4H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:8,9,10,11,2,1,3,5,6,12,4,7,13,14/F:m/rA:32cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;;;s7s10;s11s12;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;2.7313,-1.0052,0;1.7284,-3.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.7321,-.5052,0;2.7306,-1.5052,0;3.2313,-1.0059,0;1.2284,-3.003,0;2.2284,-3.0045,0;1.7277,-3.5038,0;1.2313,-1.003,0;2.2299,-2.0045,0;1.2299,-2.003,0;

Duplicates ChEBI189377_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189377_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189377_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189377_s0_p7.sdf

Formula	C₁₂H₁₈NO
MW	192.28
InChIKey	IBZRXTVDTGVBIS-PKWPMFEMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	1.0678
PSA	33.68
MR	60.2419
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.33455
PM7_Total_Energy_ev	-2192.25678
PM7_Electronic_Energy_ev	-13913.15865
PM7_Dipole_Debye	11.2947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.436
PM7_LUMO_Energy_ev	-4.128
PM7_COSMO_Area_square_ang	245.8
PM7_COSMO_Volue_cubic_ang	260.63
PM7_Electron_Affinity_ev	4.128
PM7_Ionization_Energy_ev	12.436
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-8.282
PM7_Electronigativity_ev	8.282
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	8.256081367356764
OPENEYE_Name	[(1~{S})-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1cc(c(cc1C(=O)C(C)[NH2+]C)C)C
Canonical_SMILES	C[NH2+][C@H](C(=O)c1ccc(c(c1)C)C)C
InChI	1/C12H17NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h5-7,10,13H,1-4H3/p+1/fC12H18NO/h13H/q+1
InChI_3D	1S/C12H17NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h5-7,10,13H,1-4H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:8,9,10,11,2,1,3,5,6,12,4,7,13,14/F:m/rA:32cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;;;s7s10;s11s12;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;2.7313,-1.0052,0;1.7284,-3.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.7321,-.5052,0;2.7306,-1.5052,0;3.2313,-1.0059,0;1.2284,-3.003,0;2.2284,-3.0045,0;1.7277,-3.5038,0;1.2313,-1.003,0;2.2299,-2.0045,0;1.2299,-2.003,0;
Duplicates	ChEBI189377_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189377_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189377_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189377_s0_p7.sdf