CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103299_p0 (3404)

Formula C₉H₁₃N

MW 135.21

InChIKey VKJXAQYPOTYDLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

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 1.63

logP 2.1965

PSA 26.02

MR 43.8884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.87337

PM7_Total_Energy_ev -1467.22766

PM7_Electronic_Energy_ev -7803.25629

PM7_Dipole_Debye 2.21719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev 0.278

PM7_COSMO_Area_square_ang 191.52

PM7_COSMO_Volue_cubic_ang 190.12

PM7_Electron_Affinity_ev -0.278

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 9.512

PM7_Global_Hardness_ev 4.756

PM7_Global_Softness_ev 0.21026072329688814

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -1.189

PM7_Electrophilicity_ev 2.1081248948696385

OPENEYE_Name 2-(p-tolyl)ethanamine

SMILES c1cc(ccc1C)CCN

Canonical_SMILES NCCc1ccc(cc1)C

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

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

AuxInfo 1/0/N:7,1,2,3,4,8,9,5,6,10/E:(2,3)(4,5)/rA:23nCCCCCCCCCNHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;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;-.433,5.2604,0;.433,5.2604,0;

Duplicates CHEMBL103299_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103299_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103299_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103299_p0.sdf

Formula	C₉H₁₃N
MW	135.21
InChIKey	VKJXAQYPOTYDLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
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	1.63
logP	2.1965
PSA	26.02
MR	43.8884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.87337
PM7_Total_Energy_ev	-1467.22766
PM7_Electronic_Energy_ev	-7803.25629
PM7_Dipole_Debye	2.21719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	0.278
PM7_COSMO_Area_square_ang	191.52
PM7_COSMO_Volue_cubic_ang	190.12
PM7_Electron_Affinity_ev	-0.278
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	9.512
PM7_Global_Hardness_ev	4.756
PM7_Global_Softness_ev	0.21026072329688814
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-1.189
PM7_Electrophilicity_ev	2.1081248948696385
OPENEYE_Name	2-(p-tolyl)ethanamine
SMILES	c1cc(ccc1C)CCN
Canonical_SMILES	NCCc1ccc(cc1)C
InChI	1/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
InChI_3D	1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,8,9,5,6,10/E:(2,3)(4,5)/rA:23nCCCCCCCCCNHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;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;-.433,5.2604,0;.433,5.2604,0;
Duplicates	CHEMBL103299_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103299_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103299_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103299_p0.sdf