CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103299_p7 (3405)

Formula C₉H₁₄N

MW 136.22

InChIKey VKJXAQYPOTYDLO-XZKWUUSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

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 1.63

logP 0.7794

PSA 27.64

MR 45.1461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.47163

PM7_Total_Energy_ev -1474.15123

PM7_Electronic_Energy_ev -8027.82777

PM7_Dipole_Debye 16.02939

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.264

PM7_LUMO_Energy_ev -3.937

PM7_COSMO_Area_square_ang 193.82

PM7_COSMO_Volue_cubic_ang 192.55

PM7_Electron_Affinity_ev 3.937

PM7_Ionization_Energy_ev 12.264

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -8.1005

PM7_Electronigativity_ev 8.1005

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 7.880160952323766

OPENEYE_Name 2-(p-tolyl)ethylammonium

SMILES c1cc(ccc1C)CC[NH3+]

Canonical_SMILES [NH3+]CCc1ccc(cc1)C

InChI 1/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3/p+1/fC9H14N/h10H/q+1

InChI_3D 1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3/p+1

AuxInfo 1/1/N:7,1,2,3,4,8,9,5,6,10/E:(2,3)(4,5)/F:m/E:m/rA:24nCCCCCCCCCN+HHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;

Duplicates CHEMBL103299_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103299_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103299_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103299_p7.sdf

Formula	C₉H₁₄N
MW	136.22
InChIKey	VKJXAQYPOTYDLO-XZKWUUSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
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	1.63
logP	0.7794
PSA	27.64
MR	45.1461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.47163
PM7_Total_Energy_ev	-1474.15123
PM7_Electronic_Energy_ev	-8027.82777
PM7_Dipole_Debye	16.02939
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.264
PM7_LUMO_Energy_ev	-3.937
PM7_COSMO_Area_square_ang	193.82
PM7_COSMO_Volue_cubic_ang	192.55
PM7_Electron_Affinity_ev	3.937
PM7_Ionization_Energy_ev	12.264
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-8.1005
PM7_Electronigativity_ev	8.1005
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	7.880160952323766
OPENEYE_Name	2-(p-tolyl)ethylammonium
SMILES	c1cc(ccc1C)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1ccc(cc1)C
InChI	1/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3/p+1/fC9H14N/h10H/q+1
InChI_3D	1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3/p+1
AuxInfo	1/1/N:7,1,2,3,4,8,9,5,6,10/E:(2,3)(4,5)/F:m/E:m/rA:24nCCCCCCCCCN+HHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;
Duplicates	CHEMBL103299_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103299_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103299_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103299_p7.sdf