CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103331_s0_p7 (3439)

Formula C₁₂H₂₀NO₃

MW 226.29

InChIKey MJIBJXKJBRLSQA-BNYCBDBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 0.8853

PSA 55.33

MR 64.4631

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.18186

PM7_Total_Energy_ev -2808.83929

PM7_Electronic_Energy_ev -18711.30008

PM7_Dipole_Debye 13.99919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.026

PM7_LUMO_Energy_ev -3.445

PM7_COSMO_Area_square_ang 269.26

PM7_COSMO_Volue_cubic_ang 292.84

PM7_Electron_Affinity_ev 3.445

PM7_Ionization_Energy_ev 11.026

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -7.2355

PM7_Electronigativity_ev 7.2355

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 6.905745976784066

OPENEYE_Name [(1~{S})-1-methyl-2-(2,3,5-trimethoxyphenyl)ethyl]ammonium

SMILES c1c(c(c(cc1OC)OC)OC)CC(C)[NH3+]

Canonical_SMILES COc1cc(OC)c(c(c1)C[C@@H]([NH3+])C)OC

InChI 1/C12H19NO3/c1-8(13)5-9-6-10(14-2)7-11(15-3)12(9)16-4/h6-8H,5,13H2,1-4H3/p+1/fC12H20NO3/h13H/q+1

InChI_3D 1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)7-11(15-3)12(9)16-4/h6-8H,5,13H2,1-4H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:7,8,9,10,11,1,2,12,3,4,5,6,13,14,15,16/F:m/rA:36cCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;;;;s3;s7s11;s12;s4s8;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-4.1206,3.3681,0;.866,-1.5,0;2.3886,3.3732,0;-.866,3.5104,0;-2.3856,2.3732,0;-3.2531,2.8707,0;-3.7506,2.0032,0;0,-1,0;2.3856,2.3732,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8719,3.8019,0;-4.3693,2.9344,0;-4.5544,3.6168,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-2.1369,2.807,0;-2.6343,1.9395,0;-3.0044,3.3044,0;-4.1843,2.2519,0;-3.3168,1.7544,0;-3.9993,1.5694,0;

Duplicates CHEMBL103331_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103331_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103331_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103331_s0_p7.sdf

Formula	C₁₂H₂₀NO₃
MW	226.29
InChIKey	MJIBJXKJBRLSQA-BNYCBDBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	0.8853
PSA	55.33
MR	64.4631
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.18186
PM7_Total_Energy_ev	-2808.83929
PM7_Electronic_Energy_ev	-18711.30008
PM7_Dipole_Debye	13.99919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.026
PM7_LUMO_Energy_ev	-3.445
PM7_COSMO_Area_square_ang	269.26
PM7_COSMO_Volue_cubic_ang	292.84
PM7_Electron_Affinity_ev	3.445
PM7_Ionization_Energy_ev	11.026
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-7.2355
PM7_Electronigativity_ev	7.2355
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	6.905745976784066
OPENEYE_Name	[(1~{S})-1-methyl-2-(2,3,5-trimethoxyphenyl)ethyl]ammonium
SMILES	c1c(c(c(cc1OC)OC)OC)CC(C)[NH3+]
Canonical_SMILES	COc1cc(OC)c(c(c1)C[C@@H]([NH3+])C)OC
InChI	1/C12H19NO3/c1-8(13)5-9-6-10(14-2)7-11(15-3)12(9)16-4/h6-8H,5,13H2,1-4H3/p+1/fC12H20NO3/h13H/q+1
InChI_3D	1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)7-11(15-3)12(9)16-4/h6-8H,5,13H2,1-4H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:7,8,9,10,11,1,2,12,3,4,5,6,13,14,15,16/F:m/rA:36cCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;;;;s3;s7s11;s12;s4s8;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-4.1206,3.3681,0;.866,-1.5,0;2.3886,3.3732,0;-.866,3.5104,0;-2.3856,2.3732,0;-3.2531,2.8707,0;-3.7506,2.0032,0;0,-1,0;2.3856,2.3732,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8719,3.8019,0;-4.3693,2.9344,0;-4.5544,3.6168,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-2.1369,2.807,0;-2.6343,1.9395,0;-3.0044,3.3044,0;-4.1843,2.2519,0;-3.3168,1.7544,0;-3.9993,1.5694,0;
Duplicates	CHEMBL103331_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103331_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103331_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103331_s0_p7.sdf