CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04311_p0 (4621)

Formula C₁₀H₁₅N

MW 149.24

InChIKey AGNFWIZBEATIAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 5

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 2.32

logP 2.6683

PSA 26.02

MR 48.5364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.10743

PM7_Total_Energy_ev -1617.01034

PM7_Electronic_Energy_ev -8971.52967

PM7_Dipole_Debye 1.94049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev 0.266

PM7_COSMO_Area_square_ang 212.45

PM7_COSMO_Volue_cubic_ang 212.98

PM7_Electron_Affinity_ev -0.266

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 9.773

PM7_Global_Hardness_ev 4.8865

PM7_Global_Softness_ev 0.20464545175483476

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -1.221625

PM7_Electrophilicity_ev 2.1844899467921826

OPENEYE_Name 4-phenylbutan-1-amine

SMILES c1ccc(cc1)CCCCN

Canonical_SMILES NCCCCc1ccccc1

InChI 1/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2

InChI_3D 1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2

AuxInfo 1/0/N:1,2,3,8,9,4,5,7,10,6,11/E:(2,3)(6,7)/rA:26nCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s9;s10;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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;0,6.0104,0;0,7.0104,0;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;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.433,7.2604,0;.433,7.2604,0;

Duplicates DB04311_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04311_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04311_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04311_p0.sdf

Formula	C₁₀H₁₅N
MW	149.24
InChIKey	AGNFWIZBEATIAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	5
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	2.32
logP	2.6683
PSA	26.02
MR	48.5364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.10743
PM7_Total_Energy_ev	-1617.01034
PM7_Electronic_Energy_ev	-8971.52967
PM7_Dipole_Debye	1.94049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	0.266
PM7_COSMO_Area_square_ang	212.45
PM7_COSMO_Volue_cubic_ang	212.98
PM7_Electron_Affinity_ev	-0.266
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	9.773
PM7_Global_Hardness_ev	4.8865
PM7_Global_Softness_ev	0.20464545175483476
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-1.221625
PM7_Electrophilicity_ev	2.1844899467921826
OPENEYE_Name	4-phenylbutan-1-amine
SMILES	c1ccc(cc1)CCCCN
Canonical_SMILES	NCCCCc1ccccc1
InChI	1/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
InChI_3D	1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
AuxInfo	1/0/N:1,2,3,8,9,4,5,7,10,6,11/E:(2,3)(6,7)/rA:26nCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s9;s10;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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;0,6.0104,0;0,7.0104,0;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;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.433,7.2604,0;.433,7.2604,0;
Duplicates	DB04311_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04311_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04311_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04311_p0.sdf