CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04325_p0 (4636)

Formula C₈H₁₁N

MW 121.18

InChIKey BHHGXPLMPWCGHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 1.8881

PSA 26.02

MR 38.9224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.33817

PM7_Total_Energy_ev -1317.08144

PM7_Electronic_Energy_ev -6566.3655

PM7_Dipole_Debye 1.95698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev 0.216

PM7_COSMO_Area_square_ang 172.77

PM7_COSMO_Volue_cubic_ang 168.52

PM7_Electron_Affinity_ev -0.216

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 9.751

PM7_Global_Hardness_ev 4.8755

PM7_Global_Softness_ev 0.20510716849553892

PM7_Chemical_Potential_ev -4.6595

PM7_Electronigativity_ev 4.6595

PM7_Back_Donation_Energy_ev -1.218875

PM7_Electrophilicity_ev 2.226534740026664

OPENEYE_Name 2-phenylethanamine

SMILES c1ccc(cc1)CCN

Canonical_SMILES NCCc1ccccc1

InChI 1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2

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

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,9/E:(2,3)(4,5)/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;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;0,4.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.433,5.2604,0;.433,5.2604,0;

Duplicates DB04325_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04325_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04325_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04325_p0.sdf

Formula	C₈H₁₁N
MW	121.18
InChIKey	BHHGXPLMPWCGHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	1.8881
PSA	26.02
MR	38.9224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.33817
PM7_Total_Energy_ev	-1317.08144
PM7_Electronic_Energy_ev	-6566.3655
PM7_Dipole_Debye	1.95698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	0.216
PM7_COSMO_Area_square_ang	172.77
PM7_COSMO_Volue_cubic_ang	168.52
PM7_Electron_Affinity_ev	-0.216
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	9.751
PM7_Global_Hardness_ev	4.8755
PM7_Global_Softness_ev	0.20510716849553892
PM7_Chemical_Potential_ev	-4.6595
PM7_Electronigativity_ev	4.6595
PM7_Back_Donation_Energy_ev	-1.218875
PM7_Electrophilicity_ev	2.226534740026664
OPENEYE_Name	2-phenylethanamine
SMILES	c1ccc(cc1)CCN
Canonical_SMILES	NCCc1ccccc1
InChI	1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
InChI_3D	1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,9/E:(2,3)(4,5)/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;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;0,4.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.433,5.2604,0;.433,5.2604,0;
Duplicates	DB04325_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04325_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04325_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04325_p0.sdf