CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7728_p7 (3449)

Formula C₈H₂₀N

MW 130.25

InChIKey IOQPZZOEVPZRBK-OQZZPTBJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 9

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 2.92

logP 1.5888

PSA 27.64

MR 44.5351

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.14663

PM7_Total_Energy_ev -1433.05708

PM7_Electronic_Energy_ev -7954.00918

PM7_Dipole_Debye 21.04184

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.223

PM7_LUMO_Energy_ev -4.039

PM7_COSMO_Area_square_ang 213.79

PM7_COSMO_Volue_cubic_ang 206.78

PM7_Electron_Affinity_ev 4.039

PM7_Ionization_Energy_ev 13.223

PM7_Energy_Gap_ev 9.184

PM7_Global_Hardness_ev 4.592

PM7_Global_Softness_ev 0.21777003484320556

PM7_Chemical_Potential_ev -8.631

PM7_Electronigativity_ev 8.631

PM7_Back_Donation_Energy_ev -1.148

PM7_Electrophilicity_ev 8.111298018292683

OPENEYE_Name octylammonium

SMILES CCCCCCCC[NH3+]

Canonical_SMILES CCCCCCCC[NH3+]

InChI 1/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3/p+1/fC8H20N/h9H/q+1

InChI_3D 1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/F:m/rA:29nCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;-.5,8,0;.5,8,0;0,8.5,0;

Duplicates ChEBI7728_p7;ChEBI195453

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7728_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7728_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7728_p7.sdf

Formula	C₈H₂₀N
MW	130.25
InChIKey	IOQPZZOEVPZRBK-OQZZPTBJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	9
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	2.92
logP	1.5888
PSA	27.64
MR	44.5351
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.14663
PM7_Total_Energy_ev	-1433.05708
PM7_Electronic_Energy_ev	-7954.00918
PM7_Dipole_Debye	21.04184
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.223
PM7_LUMO_Energy_ev	-4.039
PM7_COSMO_Area_square_ang	213.79
PM7_COSMO_Volue_cubic_ang	206.78
PM7_Electron_Affinity_ev	4.039
PM7_Ionization_Energy_ev	13.223
PM7_Energy_Gap_ev	9.184
PM7_Global_Hardness_ev	4.592
PM7_Global_Softness_ev	0.21777003484320556
PM7_Chemical_Potential_ev	-8.631
PM7_Electronigativity_ev	8.631
PM7_Back_Donation_Energy_ev	-1.148
PM7_Electrophilicity_ev	8.111298018292683
OPENEYE_Name	octylammonium
SMILES	CCCCCCCC[NH3+]
Canonical_SMILES	CCCCCCCC[NH3+]
InChI	1/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3/p+1/fC8H20N/h9H/q+1
InChI_3D	1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/F:m/rA:29nCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;-.5,8,0;.5,8,0;0,8.5,0;
Duplicates	ChEBI7728_p7;ChEBI195453
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7728_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7728_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7728_p7.sdf