CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38792_p0 (12480)

Formula C₇H₁₅N

MW 113.2

InChIKey QXNDZONIWRINJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 1.8689

PSA 12.03

MR 40.3657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.13545

PM7_Total_Energy_ev -1248.78827

PM7_Electronic_Energy_ev -6933.72728

PM7_Dipole_Debye 1.97671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev 3.493

PM7_COSMO_Area_square_ang 158.11

PM7_COSMO_Volue_cubic_ang 163.6

PM7_Electron_Affinity_ev -3.493

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 12.121

PM7_Global_Hardness_ev 6.0605

PM7_Global_Softness_ev 0.16500288755053213

PM7_Chemical_Potential_ev -2.5675

PM7_Electronigativity_ev 2.5675

PM7_Back_Donation_Energy_ev -1.515125

PM7_Electrophilicity_ev 0.5438541580727663

OPENEYE_Name azocane

SMILES C1CCCNCCC1

Canonical_SMILES C1CCCCNCC1

InChI 1/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2

InChI_3D 1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)(6,7)/rA:23nCCCCCCCNHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;1.0151,2.4262,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;1.9773,2.1478,0;2.208,1.5829,0;1.2064,2.8882,0;

Duplicates ChEBI38792_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38792_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38792_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38792_p0.sdf

Formula	C₇H₁₅N
MW	113.2
InChIKey	QXNDZONIWRINJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	1.8689
PSA	12.03
MR	40.3657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.13545
PM7_Total_Energy_ev	-1248.78827
PM7_Electronic_Energy_ev	-6933.72728
PM7_Dipole_Debye	1.97671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	3.493
PM7_COSMO_Area_square_ang	158.11
PM7_COSMO_Volue_cubic_ang	163.6
PM7_Electron_Affinity_ev	-3.493
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	12.121
PM7_Global_Hardness_ev	6.0605
PM7_Global_Softness_ev	0.16500288755053213
PM7_Chemical_Potential_ev	-2.5675
PM7_Electronigativity_ev	2.5675
PM7_Back_Donation_Energy_ev	-1.515125
PM7_Electrophilicity_ev	0.5438541580727663
OPENEYE_Name	azocane
SMILES	C1CCCNCCC1
Canonical_SMILES	C1CCCCNCC1
InChI	1/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2
InChI_3D	1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)(6,7)/rA:23nCCCCCCCNHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;1.0151,2.4262,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;1.9773,2.1478,0;2.208,1.5829,0;1.2064,2.8882,0;
Duplicates	ChEBI38792_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38792_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38792_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38792_p0.sdf