CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191064_m2_p7 (104922)

Formula C₈H₁₂N

MW 122.19

InChIKey RIWRFSMVIUAEBX-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 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 0.3798

PSA 16.61

MR 40.2744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.90856

PM7_Total_Energy_ev -1323.91825

PM7_Electronic_Energy_ev -6828.18649

PM7_Dipole_Debye 8.51261

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.446

PM7_LUMO_Energy_ev -4.298

PM7_COSMO_Area_square_ang 176.51

PM7_COSMO_Volue_cubic_ang 172.39

PM7_Electron_Affinity_ev 4.298

PM7_Ionization_Energy_ev 13.446

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -8.872

PM7_Electronigativity_ev 8.872

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 8.60432706602536

OPENEYE_Name benzyl(methyl)ammonium

SMILES c1ccc(cc1)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccccc1

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

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

AuxInfo 1/1/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/F:m/E:m/rA:21nCCCCCCCCN+HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;

Duplicates ChEBI191064_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191064_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191064_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191064_m2_p7.sdf

Formula	C₈H₁₂N
MW	122.19
InChIKey	RIWRFSMVIUAEBX-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	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	0.3798
PSA	16.61
MR	40.2744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.90856
PM7_Total_Energy_ev	-1323.91825
PM7_Electronic_Energy_ev	-6828.18649
PM7_Dipole_Debye	8.51261
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.446
PM7_LUMO_Energy_ev	-4.298
PM7_COSMO_Area_square_ang	176.51
PM7_COSMO_Volue_cubic_ang	172.39
PM7_Electron_Affinity_ev	4.298
PM7_Ionization_Energy_ev	13.446
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-8.872
PM7_Electronigativity_ev	8.872
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	8.60432706602536
OPENEYE_Name	benzyl(methyl)ammonium
SMILES	c1ccc(cc1)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccccc1
InChI	1/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/p+1/fC8H12N/h9H/q+1
InChI_3D	1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/p+1
AuxInfo	1/1/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/F:m/E:m/rA:21nCCCCCCCCN+HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;
Duplicates	ChEBI191064_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191064_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191064_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191064_m2_p7.sdf