CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04677_p7 (4996)

Formula C₁₃H₂₀N

MW 190.31

InChIKey BVYBGDRWIWQPOV-YOOUXSRUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

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 3.47

logP 1.3183

PSA 4.44

MR 63.9297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.41592

PM7_Total_Energy_ev -2045.88893

PM7_Electronic_Energy_ev -13656.17366

PM7_Dipole_Debye 8.73178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.448

PM7_LUMO_Energy_ev -3.973

PM7_COSMO_Area_square_ang 252.44

PM7_COSMO_Volue_cubic_ang 280.14

PM7_Electron_Affinity_ev 3.973

PM7_Ionization_Energy_ev 12.448

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -8.2105

PM7_Electronigativity_ev 8.2105

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 7.954254896755162

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

SMILES c1ccc(cc1)CC(C)[NH+](C)CC=C

Canonical_SMILES C=CC[N@H+]([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/p+1/fC13H20N/h14H/q+1

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/p+1/t12-/m1/s1

AuxInfo 1/1/N:7,9,10,8,1,2,3,4,5,12,11,13,6,14/E:(6,7)(8,9)/F:m/E:m/rA:34cCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.5,3.1444,0;-3,4.0104,0;1,4.0104,0;-1,5.0104,0;0,3.0104,0;-2,4.0104,0;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;-4,3.1444,0;-3.25,2.7114,0;-3.25,4.4434,0;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;.5,3.0104,0;-.5,3.0104,0;-2,3.5104,0;-2,4.5104,0;0,4.5104,0;-1,3.5104,0;

Duplicates DB04677_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04677_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04677_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04677_p7.sdf

Formula	C₁₃H₂₀N
MW	190.31
InChIKey	BVYBGDRWIWQPOV-YOOUXSRUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
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	3.47
logP	1.3183
PSA	4.44
MR	63.9297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.41592
PM7_Total_Energy_ev	-2045.88893
PM7_Electronic_Energy_ev	-13656.17366
PM7_Dipole_Debye	8.73178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.448
PM7_LUMO_Energy_ev	-3.973
PM7_COSMO_Area_square_ang	252.44
PM7_COSMO_Volue_cubic_ang	280.14
PM7_Electron_Affinity_ev	3.973
PM7_Ionization_Energy_ev	12.448
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-8.2105
PM7_Electronigativity_ev	8.2105
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	7.954254896755162
OPENEYE_Name	(~{R})-allyl-methyl-[(1~{R})-1-methyl-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C)[NH+](C)CC=C
Canonical_SMILES	C=CC[N@H+]([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/p+1/fC13H20N/h14H/q+1
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/p+1/t12-/m1/s1
AuxInfo	1/1/N:7,9,10,8,1,2,3,4,5,12,11,13,6,14/E:(6,7)(8,9)/F:m/E:m/rA:34cCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.5,3.1444,0;-3,4.0104,0;1,4.0104,0;-1,5.0104,0;0,3.0104,0;-2,4.0104,0;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;-4,3.1444,0;-3.25,2.7114,0;-3.25,4.4434,0;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;.5,3.0104,0;-.5,3.0104,0;-2,3.5104,0;-2,4.5104,0;0,4.5104,0;-1,3.5104,0;
Duplicates	DB04677_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04677_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04677_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04677_p7.sdf