CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17966_t1 (6745)

Formula C₇H₁₅N

MW 113.2

InChIKey XTUVJUMINZSXGF-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 1

Unbranched_Chain 2

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 2.09

logP 1.9294

PSA 12.03

MR 36.4507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.3041

PM7_Total_Energy_ev -1249.01617

PM7_Electronic_Energy_ev -6881.39982

PM7_Dipole_Debye 1.73545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev 3.377

PM7_COSMO_Area_square_ang 162.52

PM7_COSMO_Volue_cubic_ang 165.75

PM7_Electron_Affinity_ev -3.377

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 12.196

PM7_Global_Hardness_ev 6.098

PM7_Global_Softness_ev 0.1639881928501148

PM7_Chemical_Potential_ev -2.721

PM7_Electronigativity_ev 2.721

PM7_Back_Donation_Energy_ev -1.5245

PM7_Electrophilicity_ev 0.6070712528697934

OPENEYE_Name ~{N}-methylcyclohexanamine

SMILES CNC1CCCCC1

Canonical_SMILES CNC1CCCCC1

InChI 1/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3

InChI_3D 1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(3,4)(5,6)/rA:23nCCCCCCCNHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s1;s1;s1;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.6197,3.261,0;-1.2575,4.4592,0;-.3172,4.119,0;-.6173,4.7593,0;

Duplicates ChEBI17966_t1;ChEBI59018_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17966_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17966_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17966_t1.sdf

Formula	C₇H₁₅N
MW	113.2
InChIKey	XTUVJUMINZSXGF-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	1
Unbranched_Chain	2
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	2.09
logP	1.9294
PSA	12.03
MR	36.4507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.3041
PM7_Total_Energy_ev	-1249.01617
PM7_Electronic_Energy_ev	-6881.39982
PM7_Dipole_Debye	1.73545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	3.377
PM7_COSMO_Area_square_ang	162.52
PM7_COSMO_Volue_cubic_ang	165.75
PM7_Electron_Affinity_ev	-3.377
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	12.196
PM7_Global_Hardness_ev	6.098
PM7_Global_Softness_ev	0.1639881928501148
PM7_Chemical_Potential_ev	-2.721
PM7_Electronigativity_ev	2.721
PM7_Back_Donation_Energy_ev	-1.5245
PM7_Electrophilicity_ev	0.6070712528697934
OPENEYE_Name	~{N}-methylcyclohexanamine
SMILES	CNC1CCCCC1
Canonical_SMILES	CNC1CCCCC1
InChI	1/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3
InChI_3D	1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(3,4)(5,6)/rA:23nCCCCCCCNHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s1;s1;s1;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.6197,3.261,0;-1.2575,4.4592,0;-.3172,4.119,0;-.6173,4.7593,0;
Duplicates	ChEBI17966_t1;ChEBI59018_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17966_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17966_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17966_t1.sdf