CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01528_s0_p0 (1733)

Formula C₁₂H₁₉NO₂

MW 209.29

InChIKey NTJQREUGJKIARY-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 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.6022

PSA 44.48

MR 61.6794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.87054

PM7_Total_Energy_ev -2506.96727

PM7_Electronic_Energy_ev -16292.42402

PM7_Dipole_Debye 2.06374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev 0.141

PM7_COSMO_Area_square_ang 257.12

PM7_COSMO_Volue_cubic_ang 277.5

PM7_Electron_Affinity_ev -0.141

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.052

PM7_Electronigativity_ev 4.052

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 1.9578707369425232

OPENEYE_Name (2~{S})-1-(2,5-dimethoxy-4-methyl-phenyl)propan-2-amine

SMILES c1c(c(cc(c1OC)CC(C)N)OC)C

Canonical_SMILES COc1cc(C)c(cc1C[C@@H](N)C)OC

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

InChI_3D 1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3/t9-/m0/s1

AuxInfo 1/0/N:7,8,9,10,1,11,2,3,12,4,5,6,13,14,15/rA:34cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;s4;s8s11;s12;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.3818,-.3797,0;-3.47,2.995,0;.866,-1.5,0;.866,3.5104,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.0999,1.6301,0;0,-1,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-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;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-2.3538,2.9313,0;-3.5999,1.6286,0;-2.8487,1.1978,0;

Duplicates DB01528_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01528_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01528_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01528_s0_p0.sdf

Formula	C₁₂H₁₉NO₂
MW	209.29
InChIKey	NTJQREUGJKIARY-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	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.6022
PSA	44.48
MR	61.6794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.87054
PM7_Total_Energy_ev	-2506.96727
PM7_Electronic_Energy_ev	-16292.42402
PM7_Dipole_Debye	2.06374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	0.141
PM7_COSMO_Area_square_ang	257.12
PM7_COSMO_Volue_cubic_ang	277.5
PM7_Electron_Affinity_ev	-0.141
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.052
PM7_Electronigativity_ev	4.052
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	1.9578707369425232
OPENEYE_Name	(2~{S})-1-(2,5-dimethoxy-4-methyl-phenyl)propan-2-amine
SMILES	c1c(c(cc(c1OC)CC(C)N)OC)C
Canonical_SMILES	COc1cc(C)c(cc1C[C@@H](N)C)OC
InChI	1/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3
InChI_3D	1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3/t9-/m0/s1
AuxInfo	1/0/N:7,8,9,10,1,11,2,3,12,4,5,6,13,14,15/rA:34cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;s4;s8s11;s12;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.3818,-.3797,0;-3.47,2.995,0;.866,-1.5,0;.866,3.5104,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.0999,1.6301,0;0,-1,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-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;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-2.3538,2.9313,0;-3.5999,1.6286,0;-2.8487,1.1978,0;
Duplicates	DB01528_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01528_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01528_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01528_s0_p0.sdf