CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01037_p0 (1213)

Formula C₁₃H₁₇N

MW 187.28

InChIKey MEZLKOACVSPNER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 2.1826

PSA 3.24

MR 61.308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.43346

PM7_Total_Energy_ev -2010.60658

PM7_Electronic_Energy_ev -12803.25242

PM7_Dipole_Debye 1.72048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 247.71

PM7_COSMO_Volue_cubic_ang 271.14

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -4.3075

PM7_Electronigativity_ev 4.3075

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 2.0595578033078032

OPENEYE_Name (2~{R})-~{N}-methyl-1-phenyl-~{N}-prop-2-ynyl-propan-2-amine

SMILES C#CCN(C)C(C)Cc1ccccc1

Canonical_SMILES C[C@@H](N(CC#C)C)Cc1ccccc1

InChI 1/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3

InChI_3D 1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1

AuxInfo 1/0/N:1,9,10,2,3,4,5,6,7,11,12,13,8,14/E:(6,7)(8,9)/rA:31cCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s2;s8;s9s12;s10s11s13;s1;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:2.5,6.6085,0;2,5.7425,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;1.5,3.1444,0;1.5,4.8764,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;2.75,7.0415,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;1.933,3.3944,0;1.067,2.8944,0;1.75,2.7114,0;1.067,5.1264,0;1.933,4.6264,0;-.5,3.0104,0;.5,3.0104,0;0,4.5104,0;

Duplicates DB01037_p0;DB12650_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01037_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01037_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01037_p0.sdf

Formula	C₁₃H₁₇N
MW	187.28
InChIKey	MEZLKOACVSPNER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	2.1826
PSA	3.24
MR	61.308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.43346
PM7_Total_Energy_ev	-2010.60658
PM7_Electronic_Energy_ev	-12803.25242
PM7_Dipole_Debye	1.72048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	247.71
PM7_COSMO_Volue_cubic_ang	271.14
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-4.3075
PM7_Electronigativity_ev	4.3075
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	2.0595578033078032
OPENEYE_Name	(2~{R})-~{N}-methyl-1-phenyl-~{N}-prop-2-ynyl-propan-2-amine
SMILES	C#CCN(C)C(C)Cc1ccccc1
Canonical_SMILES	C[C@@H](N(CC#C)C)Cc1ccccc1
InChI	1/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
InChI_3D	1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
AuxInfo	1/0/N:1,9,10,2,3,4,5,6,7,11,12,13,8,14/E:(6,7)(8,9)/rA:31cCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s2;s8;s9s12;s10s11s13;s1;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:2.5,6.6085,0;2,5.7425,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;1.5,3.1444,0;1.5,4.8764,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;2.75,7.0415,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;1.933,3.3944,0;1.067,2.8944,0;1.75,2.7114,0;1.067,5.1264,0;1.933,4.6264,0;-.5,3.0104,0;.5,3.0104,0;0,4.5104,0;
Duplicates	DB01037_p0;DB12650_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01037_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01037_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01037_p0.sdf