CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04311_p7 (4622)

Formula C₁₀H₁₆N

MW 150.24

InChIKey AGNFWIZBEATIAK-XTLJOBFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 5

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 2.32

logP 1.2512

PSA 27.64

MR 49.7941

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.23626

PM7_Total_Energy_ev -1623.86868

PM7_Electronic_Energy_ev -9199.12991

PM7_Dipole_Debye 21.63879

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.743

PM7_LUMO_Energy_ev -4.05

PM7_COSMO_Area_square_ang 215.08

PM7_COSMO_Volue_cubic_ang 215.33

PM7_Electron_Affinity_ev 4.05

PM7_Ionization_Energy_ev 11.743

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -7.8965

PM7_Electronigativity_ev 7.8965

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 8.105383108020279

OPENEYE_Name 4-phenylbutylammonium

SMILES c1ccc(cc1)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCCc1ccccc1

InChI 1/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2/p+1/fC10H16N/h11H/q+1

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/p+1

AuxInfo 1/1/N:1,2,3,8,9,4,5,7,10,6,11/E:(2,3)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCN+HHHHHHHHHHHHHHHH/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;s11;/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;-3,3.0104,0;-4,3.0104,0;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;-3,2.5104,0;-3,3.5104,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;

Duplicates DB04311_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04311_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04311_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04311_p7.sdf

Formula	C₁₀H₁₆N
MW	150.24
InChIKey	AGNFWIZBEATIAK-XTLJOBFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	5
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	2.32
logP	1.2512
PSA	27.64
MR	49.7941
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.23626
PM7_Total_Energy_ev	-1623.86868
PM7_Electronic_Energy_ev	-9199.12991
PM7_Dipole_Debye	21.63879
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.743
PM7_LUMO_Energy_ev	-4.05
PM7_COSMO_Area_square_ang	215.08
PM7_COSMO_Volue_cubic_ang	215.33
PM7_Electron_Affinity_ev	4.05
PM7_Ionization_Energy_ev	11.743
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-7.8965
PM7_Electronigativity_ev	7.8965
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	8.105383108020279
OPENEYE_Name	4-phenylbutylammonium
SMILES	c1ccc(cc1)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCc1ccccc1
InChI	1/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2/p+1/fC10H16N/h11H/q+1
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/p+1
AuxInfo	1/1/N:1,2,3,8,9,4,5,7,10,6,11/E:(2,3)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCN+HHHHHHHHHHHHHHHH/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;s11;/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;-3,3.0104,0;-4,3.0104,0;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;-3,2.5104,0;-3,3.5104,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;
Duplicates	DB04311_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04311_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04311_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04311_p7.sdf