CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31492_m1_p7 (9479)

Formula C₆H₁₆N

MW 102.2

InChIKey UAOMVDZJSHZZME-JGBQSJEDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

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 1.92

logP 0.3666

PSA 16.61

MR 35.0154

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.69598

PM7_Total_Energy_ev -1133.5692

PM7_Electronic_Energy_ev -6033.9791

PM7_Dipole_Debye 1.70415

PM7_Point_Group C2

PM7_HOMO_Energy_ev -16.628

PM7_LUMO_Energy_ev -3.673

PM7_COSMO_Area_square_ang 166.22

PM7_COSMO_Volue_cubic_ang 165.97

PM7_Electron_Affinity_ev 3.673

PM7_Ionization_Energy_ev 16.628

PM7_Energy_Gap_ev 12.955

PM7_Global_Hardness_ev 6.4775

PM7_Global_Softness_ev 0.1543805480509456

PM7_Chemical_Potential_ev -10.1505

PM7_Electronigativity_ev 10.1505

PM7_Back_Donation_Energy_ev -1.619375

PM7_Electrophilicity_ev 7.953118506368198

OPENEYE_Name diisopropylammonium

SMILES CC(C)[NH2+]C(C)C

Canonical_SMILES CC([NH2+]C(C)C)C

InChI 1/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3/p+1/fC6H16N/h7H/q+1

InChI_3D 1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(1,2,3,4)(5,6)/F:m/E:m/rA:23nCCCCCCN+HHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;0,2,0;2,0,0;2,2,0;0,1,0;2,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;0,2.5,0;-.5,2,0;1.5,0,0;2,-.5,0;2.5,0,0;1.5,2,0;2.5,2,0;2,2.5,0;-.5,1,0;2.5,1,0;1,1.5,0;1,.5,0;

Duplicates ChEBI31492_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31492_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31492_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31492_m1_p7.sdf

Formula	C₆H₁₆N
MW	102.2
InChIKey	UAOMVDZJSHZZME-JGBQSJEDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
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	1.92
logP	0.3666
PSA	16.61
MR	35.0154
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.69598
PM7_Total_Energy_ev	-1133.5692
PM7_Electronic_Energy_ev	-6033.9791
PM7_Dipole_Debye	1.70415
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-16.628
PM7_LUMO_Energy_ev	-3.673
PM7_COSMO_Area_square_ang	166.22
PM7_COSMO_Volue_cubic_ang	165.97
PM7_Electron_Affinity_ev	3.673
PM7_Ionization_Energy_ev	16.628
PM7_Energy_Gap_ev	12.955
PM7_Global_Hardness_ev	6.4775
PM7_Global_Softness_ev	0.1543805480509456
PM7_Chemical_Potential_ev	-10.1505
PM7_Electronigativity_ev	10.1505
PM7_Back_Donation_Energy_ev	-1.619375
PM7_Electrophilicity_ev	7.953118506368198
OPENEYE_Name	diisopropylammonium
SMILES	CC(C)[NH2+]C(C)C
Canonical_SMILES	CC([NH2+]C(C)C)C
InChI	1/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3/p+1/fC6H16N/h7H/q+1
InChI_3D	1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(1,2,3,4)(5,6)/F:m/E:m/rA:23nCCCCCCN+HHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;0,2,0;2,0,0;2,2,0;0,1,0;2,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;0,2.5,0;-.5,2,0;1.5,0,0;2,-.5,0;2.5,0,0;1.5,2,0;2.5,2,0;2,2.5,0;-.5,1,0;2.5,1,0;1,1.5,0;1,.5,0;
Duplicates	ChEBI31492_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31492_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31492_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31492_m1_p7.sdf