CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04677_p0 (4995)

Formula C₁₃H₁₉N

MW 189.3

InChIKey BVYBGDRWIWQPOV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 33

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 3.47

logP 2.7354

PSA 3.24

MR 62.672

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.04045

PM7_Total_Energy_ev -2038.6546

PM7_Electronic_Energy_ev -13347.37618

PM7_Dipole_Debye 1.21277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev 0.247

PM7_COSMO_Area_square_ang 251.02

PM7_COSMO_Volue_cubic_ang 276.91

PM7_Electron_Affinity_ev -0.247

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.953

PM7_Global_Hardness_ev 4.4765

PM7_Global_Softness_ev 0.22338880822070814

PM7_Chemical_Potential_ev -4.2295

PM7_Electronigativity_ev 4.2295

PM7_Back_Donation_Energy_ev -1.119125

PM7_Electrophilicity_ev 1.9980643639003686

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

SMILES c1ccc(cc1)CC(C)N(C)CC=C

Canonical_SMILES C=CCN([C@@H](Cc1ccccc1)C)C

InChI 1/C13H19N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3

InChI_3D 1S/C13H19N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3/t12-/m1/s1

AuxInfo 1/0/N:7,9,10,8,1,2,3,4,5,12,11,13,6,14/E:(6,7)(8,9)/rA:33cCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s6;s8;s9s11;s10s12s13;s1;s2;s3;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3,5.7425,0;2,5.7425,0;0,5.0104,0;1.5,3.1444,0;0,3.0104,0;1.5,4.8764,0;0,4.0104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.25,6.1755,0;3.25,5.3094,0;1.75,6.1755,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;1.933,3.3944,0;1.067,2.8944,0;1.75,2.7114,0;.5,3.0104,0;-.5,3.0104,0;1.067,5.1264,0;1.933,4.6264,0;-.5,4.0104,0;

Duplicates DB04677_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04677_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04677_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04677_p0.sdf

Formula	C₁₃H₁₉N
MW	189.3
InChIKey	BVYBGDRWIWQPOV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	33
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	3.47
logP	2.7354
PSA	3.24
MR	62.672
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.04045
PM7_Total_Energy_ev	-2038.6546
PM7_Electronic_Energy_ev	-13347.37618
PM7_Dipole_Debye	1.21277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	0.247
PM7_COSMO_Area_square_ang	251.02
PM7_COSMO_Volue_cubic_ang	276.91
PM7_Electron_Affinity_ev	-0.247
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.953
PM7_Global_Hardness_ev	4.4765
PM7_Global_Softness_ev	0.22338880822070814
PM7_Chemical_Potential_ev	-4.2295
PM7_Electronigativity_ev	4.2295
PM7_Back_Donation_Energy_ev	-1.119125
PM7_Electrophilicity_ev	1.9980643639003686
OPENEYE_Name	(2~{R})-~{N}-allyl-~{N}-methyl-1-phenyl-propan-2-amine
SMILES	c1ccc(cc1)CC(C)N(C)CC=C
Canonical_SMILES	C=CCN([C@@H](Cc1ccccc1)C)C
InChI	1/C13H19N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3
InChI_3D	1S/C13H19N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3/t12-/m1/s1
AuxInfo	1/0/N:7,9,10,8,1,2,3,4,5,12,11,13,6,14/E:(6,7)(8,9)/rA:33cCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s6;s8;s9s11;s10s12s13;s1;s2;s3;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3,5.7425,0;2,5.7425,0;0,5.0104,0;1.5,3.1444,0;0,3.0104,0;1.5,4.8764,0;0,4.0104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.25,6.1755,0;3.25,5.3094,0;1.75,6.1755,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;1.933,3.3944,0;1.067,2.8944,0;1.75,2.7114,0;.5,3.0104,0;-.5,3.0104,0;1.067,5.1264,0;1.933,4.6264,0;-.5,4.0104,0;
Duplicates	DB04677_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04677_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04677_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04677_p0.sdf