CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103779_p0 (3889)

Formula C₁₂H₁₉NO₂

MW 209.29

InChIKey FLGXFZDJPYGBNA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 1.8079

PSA 21.7

MR 61.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.8809

PM7_Total_Energy_ev -2506.3116

PM7_Electronic_Energy_ev -15902.10014

PM7_Dipole_Debye 2.81624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.337

PM7_LUMO_Energy_ev 0.117

PM7_COSMO_Area_square_ang 264.15

PM7_COSMO_Volue_cubic_ang 279.23

PM7_Electron_Affinity_ev -0.117

PM7_Ionization_Energy_ev 8.337

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -4.11

PM7_Electronigativity_ev 4.11

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 1.9981192334989355

OPENEYE_Name 2-(2,5-dimethoxyphenyl)-~{N},~{N}-dimethyl-ethanamine

SMILES c1cc(c(cc1OC)CCN(C)C)OC

Canonical_SMILES COc1ccc(cc1CCN(C)C)OC

InChI 1/C12H19NO2/c1-13(2)8-7-10-9-11(14-3)5-6-12(10)15-4/h5-6,9H,7-8H2,1-4H3

InChI_3D 1S/C12H19NO2/c1-13(2)8-7-10-9-11(14-3)5-6-12(10)15-4/h5-6,9H,7-8H2,1-4H3

AuxInfo 1/0/N:7,8,9,10,1,2,11,12,3,4,5,6,13,14,15/E:(1,2)/rA:34nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s4;s11;s7s8s12;s5s9;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.4729,3.995,0;4.3345,2.4925,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.9729,3.9965,0;3.9729,3.9935,0;3.4744,4.495,0;4.5858,2.9247,0;4.0833,2.0602,0;4.7668,2.2412,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;

Duplicates CHEMBL103779_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103779_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103779_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103779_p0.sdf

Formula	C₁₂H₁₉NO₂
MW	209.29
InChIKey	FLGXFZDJPYGBNA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	1.8079
PSA	21.7
MR	61.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.8809
PM7_Total_Energy_ev	-2506.3116
PM7_Electronic_Energy_ev	-15902.10014
PM7_Dipole_Debye	2.81624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.337
PM7_LUMO_Energy_ev	0.117
PM7_COSMO_Area_square_ang	264.15
PM7_COSMO_Volue_cubic_ang	279.23
PM7_Electron_Affinity_ev	-0.117
PM7_Ionization_Energy_ev	8.337
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-4.11
PM7_Electronigativity_ev	4.11
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	1.9981192334989355
OPENEYE_Name	2-(2,5-dimethoxyphenyl)-~{N},~{N}-dimethyl-ethanamine
SMILES	c1cc(c(cc1OC)CCN(C)C)OC
Canonical_SMILES	COc1ccc(cc1CCN(C)C)OC
InChI	1/C12H19NO2/c1-13(2)8-7-10-9-11(14-3)5-6-12(10)15-4/h5-6,9H,7-8H2,1-4H3
InChI_3D	1S/C12H19NO2/c1-13(2)8-7-10-9-11(14-3)5-6-12(10)15-4/h5-6,9H,7-8H2,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,11,12,3,4,5,6,13,14,15/E:(1,2)/rA:34nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s4;s11;s7s8s12;s5s9;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.4729,3.995,0;4.3345,2.4925,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.9729,3.9965,0;3.9729,3.9935,0;3.4744,4.495,0;4.5858,2.9247,0;4.0833,2.0602,0;4.7668,2.2412,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;
Duplicates	CHEMBL103779_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103779_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103779_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103779_p0.sdf