CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04325_p7 (4637)

Formula C₈H₁₂N

MW 122.19

InChIKey BHHGXPLMPWCGHP-ROAXUCPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 0.471

PSA 27.64

MR 40.1801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.09434

PM7_Total_Energy_ev -1323.95487

PM7_Electronic_Energy_ev -6780.44928

PM7_Dipole_Debye 14.71117

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.727

PM7_LUMO_Energy_ev -4.014

PM7_COSMO_Area_square_ang 175.11

PM7_COSMO_Volue_cubic_ang 170.69

PM7_Electron_Affinity_ev 4.014

PM7_Ionization_Energy_ev 12.727

PM7_Energy_Gap_ev 8.713

PM7_Global_Hardness_ev 4.3565

PM7_Global_Softness_ev 0.2295420635831516

PM7_Chemical_Potential_ev -8.3705

PM7_Electronigativity_ev 8.3705

PM7_Back_Donation_Energy_ev -1.089125

PM7_Electrophilicity_ev 8.0414633593481

OPENEYE_Name 2-phenylethylammonium

SMILES c1ccc(cc1)CC[NH3+]

Canonical_SMILES [NH3+]CCc1ccccc1

InChI 1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1/fC8H12N/h9H/q+1

InChI_3D 1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9/E:(2,3)(4,5)/F:m/E:m/rA:21nCCCCCCCCN+HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;

Duplicates DB04325_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04325_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04325_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04325_p7.sdf

Formula	C₈H₁₂N
MW	122.19
InChIKey	BHHGXPLMPWCGHP-ROAXUCPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	0.471
PSA	27.64
MR	40.1801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.09434
PM7_Total_Energy_ev	-1323.95487
PM7_Electronic_Energy_ev	-6780.44928
PM7_Dipole_Debye	14.71117
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.727
PM7_LUMO_Energy_ev	-4.014
PM7_COSMO_Area_square_ang	175.11
PM7_COSMO_Volue_cubic_ang	170.69
PM7_Electron_Affinity_ev	4.014
PM7_Ionization_Energy_ev	12.727
PM7_Energy_Gap_ev	8.713
PM7_Global_Hardness_ev	4.3565
PM7_Global_Softness_ev	0.2295420635831516
PM7_Chemical_Potential_ev	-8.3705
PM7_Electronigativity_ev	8.3705
PM7_Back_Donation_Energy_ev	-1.089125
PM7_Electrophilicity_ev	8.0414633593481
OPENEYE_Name	2-phenylethylammonium
SMILES	c1ccc(cc1)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1ccccc1
InChI	1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1/fC8H12N/h9H/q+1
InChI_3D	1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9/E:(2,3)(4,5)/F:m/E:m/rA:21nCCCCCCCCN+HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;
Duplicates	DB04325_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04325_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04325_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04325_p7.sdf