CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI670_s0_p7 (160)

Formula C₈H₁₂N

MW 122.19

InChIKey RQEUFEKYXDPUSK-ROAXUCPFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

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 1.78

logP 0.9895

PSA 27.64

MR 40.1801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.47888

PM7_Total_Energy_ev -1324.14594

PM7_Electronic_Energy_ev -6938.26369

PM7_Dipole_Debye 9.01289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.47

PM7_LUMO_Energy_ev -4.139

PM7_COSMO_Area_square_ang 171.44

PM7_COSMO_Volue_cubic_ang 170.78

PM7_Electron_Affinity_ev 4.139

PM7_Ionization_Energy_ev 13.47

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -8.8045

PM7_Electronigativity_ev 8.8045

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 8.307707667988426

OPENEYE_Name [(1~{R})-1-phenylethyl]ammonium

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

Canonical_SMILES C[C@H](c1ccccc1)[NH3+]

InChI 1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1/fC8H12N/h9H/q+1

InChI_3D 1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1/t7-/m1/s1

AuxInfo 1/1/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/F:m/E:m/rA:21cCCCCCCCCN+HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;0,3.7604,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;0,4.2604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;

Duplicates ChEBI670_s0_p7;ChEBI35321_p7;ChEBI35322_p7;ChEBI141108;ChEBI141112

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI670_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI670_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI670_s0_p7.sdf

Formula	C₈H₁₂N
MW	122.19
InChIKey	RQEUFEKYXDPUSK-ROAXUCPFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
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	1.78
logP	0.9895
PSA	27.64
MR	40.1801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.47888
PM7_Total_Energy_ev	-1324.14594
PM7_Electronic_Energy_ev	-6938.26369
PM7_Dipole_Debye	9.01289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.47
PM7_LUMO_Energy_ev	-4.139
PM7_COSMO_Area_square_ang	171.44
PM7_COSMO_Volue_cubic_ang	170.78
PM7_Electron_Affinity_ev	4.139
PM7_Ionization_Energy_ev	13.47
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-8.8045
PM7_Electronigativity_ev	8.8045
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	8.307707667988426
OPENEYE_Name	[(1~{R})-1-phenylethyl]ammonium
SMILES	c1ccc(cc1)C(C)[NH3+]
Canonical_SMILES	C[C@H](c1ccccc1)[NH3+]
InChI	1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1/fC8H12N/h9H/q+1
InChI_3D	1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1/t7-/m1/s1
AuxInfo	1/1/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/F:m/E:m/rA:21cCCCCCCCCN+HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;0,3.7604,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;0,4.2604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;
Duplicates	ChEBI670_s0_p7;ChEBI35321_p7;ChEBI35322_p7;ChEBI141108;ChEBI141112
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI670_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI670_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI670_s0_p7.sdf