CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01037_p7 (1214)

Formula C₁₃H₁₈N

MW 188.29

InChIKey MEZLKOACVSPNER-VIWNSQEYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 0.7655

PSA 4.44

MR 62.5657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.11279

PM7_Total_Energy_ev -2017.78433

PM7_Electronic_Energy_ev -13112.19849

PM7_Dipole_Debye 8.97583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.478

PM7_LUMO_Energy_ev -4.034

PM7_COSMO_Area_square_ang 249.6

PM7_COSMO_Volue_cubic_ang 274.25

PM7_Electron_Affinity_ev 4.034

PM7_Ionization_Energy_ev 12.478

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -8.256

PM7_Electronigativity_ev 8.256

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 8.072185693983894

OPENEYE_Name (~{R})-methyl-[(1~{R})-1-methyl-2-phenyl-ethyl]-prop-2-ynyl-ammonium

SMILES C#CC[NH+](C)C(C)Cc1ccccc1

Canonical_SMILES C[C@@H]([N@@H+](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/p+1/fC13H18N/h14H/q+1

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/p+1/t12-/m1/s1

AuxInfo 1/1/N:1,9,10,2,3,4,5,6,7,11,12,13,8,14/E:(6,7)(8,9)/F:m/E:m/rA:32cCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/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;s14;/rC:-4,4.0104,0;-3,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-1,5.0104,0;-2,4.0104,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;-4.5,4.0104,0;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;-1.5,5.0104,0;-.5,5.0104,0;-1,5.5104,0;-2,3.5104,0;-2,4.5104,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;-1,3.5104,0;

Duplicates DB01037_p7;DB12650_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01037_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01037_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01037_p7.sdf

Formula	C₁₃H₁₈N
MW	188.29
InChIKey	MEZLKOACVSPNER-VIWNSQEYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	0.7655
PSA	4.44
MR	62.5657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.11279
PM7_Total_Energy_ev	-2017.78433
PM7_Electronic_Energy_ev	-13112.19849
PM7_Dipole_Debye	8.97583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.478
PM7_LUMO_Energy_ev	-4.034
PM7_COSMO_Area_square_ang	249.6
PM7_COSMO_Volue_cubic_ang	274.25
PM7_Electron_Affinity_ev	4.034
PM7_Ionization_Energy_ev	12.478
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-8.256
PM7_Electronigativity_ev	8.256
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	8.072185693983894
OPENEYE_Name	(~{R})-methyl-[(1~{R})-1-methyl-2-phenyl-ethyl]-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)C(C)Cc1ccccc1
Canonical_SMILES	C[C@@H]([N@@H+](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/p+1/fC13H18N/h14H/q+1
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/p+1/t12-/m1/s1
AuxInfo	1/1/N:1,9,10,2,3,4,5,6,7,11,12,13,8,14/E:(6,7)(8,9)/F:m/E:m/rA:32cCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/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;s14;/rC:-4,4.0104,0;-3,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-1,5.0104,0;-2,4.0104,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;-4.5,4.0104,0;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;-1.5,5.0104,0;-.5,5.0104,0;-1,5.5104,0;-2,3.5104,0;-2,4.5104,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;-1,3.5104,0;
Duplicates	DB01037_p7;DB12650_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01037_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01037_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01037_p7.sdf