CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195508_s0 (108571)

Formula C₁₀H₁₆N

MW 150.24

InChIKey WECUIGDEWBNQJJ-XTLJOBFMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 2.36

logP 1.2496

PSA 27.64

MR 49.7941

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.20242

PM7_Total_Energy_ev -1624.11901

PM7_Electronic_Energy_ev -9416.97137

PM7_Dipole_Debye 14.585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.263

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 210.49

PM7_COSMO_Volue_cubic_ang 215.99

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 12.263

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -7.9985

PM7_Electronigativity_ev 7.9985

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 7.500996863641693

OPENEYE_Name [(1~{R})-1-methyl-3-phenyl-propyl]ammonium

SMILES c1ccc(cc1)CCC(C)[NH3+]

Canonical_SMILES C[C@H](CCc1ccccc1)[NH3+]

InChI 1/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/p+1/fC10H16N/h11H/q+1

InChI_3D 1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/p+1/t9-/m1/s1

AuxInfo 1/1/N:7,1,2,3,4,5,9,8,10,6,11/E:(3,4)(5,6)/F:m/E:m/rA:27cCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s7s9;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-1,5.5104,0;-1,4.5104,0;-1.5,5.0104,0;

Duplicates ChEBI195508_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195508_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195508_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195508_s0.sdf

Formula	C₁₀H₁₆N
MW	150.24
InChIKey	WECUIGDEWBNQJJ-XTLJOBFMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	2.36
logP	1.2496
PSA	27.64
MR	49.7941
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.20242
PM7_Total_Energy_ev	-1624.11901
PM7_Electronic_Energy_ev	-9416.97137
PM7_Dipole_Debye	14.585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.263
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	210.49
PM7_COSMO_Volue_cubic_ang	215.99
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	12.263
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-7.9985
PM7_Electronigativity_ev	7.9985
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	7.500996863641693
OPENEYE_Name	[(1~{R})-1-methyl-3-phenyl-propyl]ammonium
SMILES	c1ccc(cc1)CCC(C)[NH3+]
Canonical_SMILES	C[C@H](CCc1ccccc1)[NH3+]
InChI	1/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/p+1/fC10H16N/h11H/q+1
InChI_3D	1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/p+1/t9-/m1/s1
AuxInfo	1/1/N:7,1,2,3,4,5,9,8,10,6,11/E:(3,4)(5,6)/F:m/E:m/rA:27cCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s7s9;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-1,5.5104,0;-1,4.5104,0;-1.5,5.0104,0;
Duplicates	ChEBI195508_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195508_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195508_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195508_s0.sdf