CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35026_p0 (11430)

Formula C₆H₁₅N

MW 101.19

InChIKey ZMANZCXQSJIPKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.3481

PSA 3.24

MR 33.852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.13631

PM7_Total_Energy_ev -1125.82495

PM7_Electronic_Energy_ev -5799.07641

PM7_Dipole_Debye 1.45382

PM7_Point_Group C3

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev 3.014

PM7_COSMO_Area_square_ang 164.18

PM7_COSMO_Volue_cubic_ang 161.31

PM7_Electron_Affinity_ev -3.014

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 11.601

PM7_Global_Hardness_ev 5.8005

PM7_Global_Softness_ev 0.17239893112662702

PM7_Chemical_Potential_ev -2.7865

PM7_Electronigativity_ev 2.7865

PM7_Back_Donation_Energy_ev -1.450125

PM7_Electrophilicity_ev 0.6693028402723903

OPENEYE_Name ~{N},~{N}-diethylethanamine

SMILES CCN(CC)CC

Canonical_SMILES CCN(CC)CC

InChI 1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3

InChI_3D 1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2,3)(4,5,6)/rA:22nCCCCCCNHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-1.7321,3,0;1.7321,3,0;0,1,0;-.866,2.5,0;.866,2.5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.9821,2.567,0;-1.4821,3.433,0;-2.1651,3.25,0;1.4821,3.433,0;1.9821,2.567,0;2.1651,3.25,0;-.5,1,0;.5,1,0;-.616,2.933,0;-1.116,2.067,0;1.116,2.067,0;.616,2.933,0;

Duplicates ChEBI35026_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35026_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35026_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35026_p0.sdf

Formula	C₆H₁₅N
MW	101.19
InChIKey	ZMANZCXQSJIPKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.3481
PSA	3.24
MR	33.852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.13631
PM7_Total_Energy_ev	-1125.82495
PM7_Electronic_Energy_ev	-5799.07641
PM7_Dipole_Debye	1.45382
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	3.014
PM7_COSMO_Area_square_ang	164.18
PM7_COSMO_Volue_cubic_ang	161.31
PM7_Electron_Affinity_ev	-3.014
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	11.601
PM7_Global_Hardness_ev	5.8005
PM7_Global_Softness_ev	0.17239893112662702
PM7_Chemical_Potential_ev	-2.7865
PM7_Electronigativity_ev	2.7865
PM7_Back_Donation_Energy_ev	-1.450125
PM7_Electrophilicity_ev	0.6693028402723903
OPENEYE_Name	~{N},~{N}-diethylethanamine
SMILES	CCN(CC)CC
Canonical_SMILES	CCN(CC)CC
InChI	1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
InChI_3D	1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2,3)(4,5,6)/rA:22nCCCCCCNHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-1.7321,3,0;1.7321,3,0;0,1,0;-.866,2.5,0;.866,2.5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.9821,2.567,0;-1.4821,3.433,0;-2.1651,3.25,0;1.4821,3.433,0;1.9821,2.567,0;2.1651,3.25,0;-.5,1,0;.5,1,0;-.616,2.933,0;-1.116,2.067,0;1.116,2.067,0;.616,2.933,0;
Duplicates	ChEBI35026_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35026_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35026_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35026_p0.sdf