CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07412_p7 (6855)

Formula C₁₃H₁₄N

MW 184.26

InChIKey YHXKXVFQHWJYOD-FRUIJRIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

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 3.11

logP 2.0955

PSA 27.64

MR 60.8091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.39904

PM7_Total_Energy_ev -1964.99639

PM7_Electronic_Energy_ev -12465.76785

PM7_Dipole_Debye 9.71913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.861

PM7_LUMO_Energy_ev -4.029

PM7_COSMO_Area_square_ang 223.45

PM7_COSMO_Volue_cubic_ang 242.37

PM7_Electron_Affinity_ev 4.029

PM7_Ionization_Energy_ev 12.861

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -8.445

PM7_Electronigativity_ev 8.445

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 8.07495754076087

OPENEYE_Name (2-phenylphenyl)methylammonium

SMILES c1ccc(cc1)c2ccccc2C[NH3+]

Canonical_SMILES [NH3+]Cc1ccccc1c1ccccc1

InChI 1/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2/p+1/fC13H14N/h14H/q+1

InChI_3D 1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2/p+1

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,8,13,10,12,11,14/E:(2,3)(6,7)/F:m/E:m/rA:28nCCCCCCCCCCCCCN+HHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.0089,5.7655,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;.8631,5.2655,0;0,2.0104,0;0,3.7604,0;.872,4.2604,0;1.7395,3.763,0;2.607,3.2655,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-.0111,6.2655,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;1.2946,5.5181,0;1.4907,3.3292,0;1.9882,4.1967,0;2.3582,2.8318,0;2.8557,3.6993,0;3.0407,3.0168,0;

Duplicates DB07412_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07412_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07412_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07412_p7.sdf

Formula	C₁₃H₁₄N
MW	184.26
InChIKey	YHXKXVFQHWJYOD-FRUIJRIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
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	3.11
logP	2.0955
PSA	27.64
MR	60.8091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.39904
PM7_Total_Energy_ev	-1964.99639
PM7_Electronic_Energy_ev	-12465.76785
PM7_Dipole_Debye	9.71913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.861
PM7_LUMO_Energy_ev	-4.029
PM7_COSMO_Area_square_ang	223.45
PM7_COSMO_Volue_cubic_ang	242.37
PM7_Electron_Affinity_ev	4.029
PM7_Ionization_Energy_ev	12.861
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-8.445
PM7_Electronigativity_ev	8.445
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	8.07495754076087
OPENEYE_Name	(2-phenylphenyl)methylammonium
SMILES	c1ccc(cc1)c2ccccc2C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccccc1c1ccccc1
InChI	1/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2/p+1/fC13H14N/h14H/q+1
InChI_3D	1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2/p+1
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,8,13,10,12,11,14/E:(2,3)(6,7)/F:m/E:m/rA:28nCCCCCCCCCCCCCN+HHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.0089,5.7655,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;.8631,5.2655,0;0,2.0104,0;0,3.7604,0;.872,4.2604,0;1.7395,3.763,0;2.607,3.2655,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-.0111,6.2655,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;1.2946,5.5181,0;1.4907,3.3292,0;1.9882,4.1967,0;2.3582,2.8318,0;2.8557,3.6993,0;3.0407,3.0168,0;
Duplicates	DB07412_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07412_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07412_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07412_p7.sdf