CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103331_s0_p0 (3438)

Formula C₁₂H₁₉NO₃

MW 225.29

InChIKey MJIBJXKJBRLSQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.3024

PSA 53.71

MR 63.2054

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.17058

PM7_Total_Energy_ev -2801.64727

PM7_Electronic_Energy_ev -18391.97515

PM7_Dipole_Debye 3.83649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 267.4

PM7_COSMO_Volue_cubic_ang 291.69

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 8.728

PM7_Global_Hardness_ev 4.364

PM7_Global_Softness_ev 0.229147571035747

PM7_Chemical_Potential_ev -4.174

PM7_Electronigativity_ev 4.174

PM7_Back_Donation_Energy_ev -1.091

PM7_Electrophilicity_ev 1.9961361136571953

OPENEYE_Name (2~{S})-1-(2,3,5-trimethoxyphenyl)propan-2-amine

SMILES c1c(c(c(cc1OC)OC)OC)CC(C)N

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

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/t8-/m0/s1

AuxInfo 1/0/N:7,8,9,10,11,1,2,12,3,4,5,6,13,14,15,16/rA:35cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-3.47,2.995,0;.866,-1.5,0;2.3886,3.3732,0;-.866,4.2604,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.0999,1.6301,0;0,-1,0;2.3856,2.3732,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-3.9037,3.2437,0;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;-1.116,3.8274,0;-.616,4.6934,0;-1.299,4.5104,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-2.3538,2.9313,0;-3.5999,1.6286,0;-2.8487,1.1978,0;

Duplicates CHEMBL103331_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103331_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103331_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103331_s0_p0.sdf

Formula	C₁₂H₁₉NO₃
MW	225.29
InChIKey	MJIBJXKJBRLSQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.3024
PSA	53.71
MR	63.2054
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.17058
PM7_Total_Energy_ev	-2801.64727
PM7_Electronic_Energy_ev	-18391.97515
PM7_Dipole_Debye	3.83649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	267.4
PM7_COSMO_Volue_cubic_ang	291.69
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	8.728
PM7_Global_Hardness_ev	4.364
PM7_Global_Softness_ev	0.229147571035747
PM7_Chemical_Potential_ev	-4.174
PM7_Electronigativity_ev	4.174
PM7_Back_Donation_Energy_ev	-1.091
PM7_Electrophilicity_ev	1.9961361136571953
OPENEYE_Name	(2~{S})-1-(2,3,5-trimethoxyphenyl)propan-2-amine
SMILES	c1c(c(c(cc1OC)OC)OC)CC(C)N
Canonical_SMILES	COc1cc(C[C@@H](N)C)c(c(c1)OC)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
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/t8-/m0/s1
AuxInfo	1/0/N:7,8,9,10,11,1,2,12,3,4,5,6,13,14,15,16/rA:35cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-3.47,2.995,0;.866,-1.5,0;2.3886,3.3732,0;-.866,4.2604,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.0999,1.6301,0;0,-1,0;2.3856,2.3732,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-3.9037,3.2437,0;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;-1.116,3.8274,0;-.616,4.6934,0;-1.299,4.5104,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-2.3538,2.9313,0;-3.5999,1.6286,0;-2.8487,1.1978,0;
Duplicates	CHEMBL103331_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103331_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103331_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103331_s0_p0.sdf