CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01467_s0_p0 (1655)

Formula C₁₃H₂₁NO₂

MW 223.31

InChIKey HXJKWPGVENNMCC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 5

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 2.23

logP 2.8562

PSA 44.48

MR 66.4864

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.37598

PM7_Total_Energy_ev -2656.88554

PM7_Electronic_Energy_ev -18094.62183

PM7_Dipole_Debye 1.98503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev 0.138

PM7_COSMO_Area_square_ang 273.99

PM7_COSMO_Volue_cubic_ang 298.69

PM7_Electron_Affinity_ev -0.138

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.0515

PM7_Electronigativity_ev 4.0515

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 1.9590228249194415

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

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

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

InChI 1/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3

InChI_3D 1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3/t9-/m0/s1

AuxInfo 1/0/N:7,8,9,10,11,12,1,2,13,3,4,5,6,14,15,16/rA:37cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;;;s3s7;s4;s8s12;s13;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.5981,-.505,0;-3.47,2.995,0;.866,-1.5,0;.866,3.5104,0;1.7328,-.0038,0;-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;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-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;1.9834,.4289,0;1.4822,-.4364,0;-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 DB01467_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01467_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01467_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01467_s0_p0.sdf

Formula	C₁₃H₂₁NO₂
MW	223.31
InChIKey	HXJKWPGVENNMCC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	5
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	2.23
logP	2.8562
PSA	44.48
MR	66.4864
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.37598
PM7_Total_Energy_ev	-2656.88554
PM7_Electronic_Energy_ev	-18094.62183
PM7_Dipole_Debye	1.98503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	0.138
PM7_COSMO_Area_square_ang	273.99
PM7_COSMO_Volue_cubic_ang	298.69
PM7_Electron_Affinity_ev	-0.138
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.0515
PM7_Electronigativity_ev	4.0515
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	1.9590228249194415
OPENEYE_Name	(2~{S})-1-(4-ethyl-2,5-dimethoxy-phenyl)propan-2-amine
SMILES	c1c(c(cc(c1OC)CC(C)N)OC)CC
Canonical_SMILES	COc1cc(CC)c(cc1C[C@@H](N)C)OC
InChI	1/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3
InChI_3D	1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3/t9-/m0/s1
AuxInfo	1/0/N:7,8,9,10,11,12,1,2,13,3,4,5,6,14,15,16/rA:37cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;;;s3s7;s4;s8s12;s13;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.5981,-.505,0;-3.47,2.995,0;.866,-1.5,0;.866,3.5104,0;1.7328,-.0038,0;-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;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-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;1.9834,.4289,0;1.4822,-.4364,0;-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	DB01467_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01467_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01467_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01467_s0_p0.sdf