CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193590_p7 (106910)

Formula C₈H₂₀N

MW 130.25

InChIKey JGFZNNIVVJXRND-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 0.708

PSA 4.44

MR 44.7237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.7651

PM7_Total_Energy_ev -1433.2694

PM7_Electronic_Energy_ev -8926.55502

PM7_Dipole_Debye 1.09118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.102

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 192.08

PM7_COSMO_Volue_cubic_ang 209.26

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 16.102

PM7_Energy_Gap_ev 12.439

PM7_Global_Hardness_ev 6.2195

PM7_Global_Softness_ev 0.1607846289894686

PM7_Chemical_Potential_ev -9.8825

PM7_Electronigativity_ev 9.8825

PM7_Back_Donation_Energy_ev -1.554875

PM7_Electrophilicity_ev 7.8514194268027975

OPENEYE_Name ethyl(diisopropyl)ammonium

SMILES CC[NH+](C(C)C)C(C)C

Canonical_SMILES CC[NH+](C(C)C)C(C)C

InChI 1/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3/p+1/fC8H20N/h9H/q+1

InChI_3D 1S/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3,4,5)(7,8)/F:m/E:m/rA:29nCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3;s4s5;s6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;/rC:;3,1,0;2,2,0;2,-2,0;3,-1,0;1,0,0;2,1,0;2,-1,0;2,0,0;0,-.5,0;0,.5,0;-.5,0,0;3,.5,0;3,1.5,0;3.5,1,0;1.5,2,0;2.5,2,0;2,2.5,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;3,-1.5,0;3,-.5,0;3.5,-1,0;1,.5,0;1,-.5,0;1.5,1,0;1.5,-1,0;2.5,0,0;

Duplicates ChEBI193590_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193590_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193590_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193590_p7.sdf

Formula	C₈H₂₀N
MW	130.25
InChIKey	JGFZNNIVVJXRND-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	0.708
PSA	4.44
MR	44.7237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.7651
PM7_Total_Energy_ev	-1433.2694
PM7_Electronic_Energy_ev	-8926.55502
PM7_Dipole_Debye	1.09118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.102
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	192.08
PM7_COSMO_Volue_cubic_ang	209.26
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	16.102
PM7_Energy_Gap_ev	12.439
PM7_Global_Hardness_ev	6.2195
PM7_Global_Softness_ev	0.1607846289894686
PM7_Chemical_Potential_ev	-9.8825
PM7_Electronigativity_ev	9.8825
PM7_Back_Donation_Energy_ev	-1.554875
PM7_Electrophilicity_ev	7.8514194268027975
OPENEYE_Name	ethyl(diisopropyl)ammonium
SMILES	CC[NH+](C(C)C)C(C)C
Canonical_SMILES	CC[NH+](C(C)C)C(C)C
InChI	1/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3/p+1/fC8H20N/h9H/q+1
InChI_3D	1S/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3,4,5)(7,8)/F:m/E:m/rA:29nCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3;s4s5;s6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;/rC:;3,1,0;2,2,0;2,-2,0;3,-1,0;1,0,0;2,1,0;2,-1,0;2,0,0;0,-.5,0;0,.5,0;-.5,0,0;3,.5,0;3,1.5,0;3.5,1,0;1.5,2,0;2.5,2,0;2,2.5,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;3,-1.5,0;3,-.5,0;3.5,-1,0;1,.5,0;1,-.5,0;1.5,1,0;1.5,-1,0;2.5,0,0;
Duplicates	ChEBI193590_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193590_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193590_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193590_p7.sdf