CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38897_p0 (12543)

Formula C₁₁H₂₁N

MW 167.29

InChIKey DSSKLTAHHALFRW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 0

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 3.39

logP 2.7429

PSA 3.24

MR 57.574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.08775

PM7_Total_Energy_ev -1821.33711

PM7_Electronic_Energy_ev -12236.89013

PM7_Dipole_Debye 1.4038

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.399

PM7_LUMO_Energy_ev 2.894

PM7_COSMO_Area_square_ang 218.59

PM7_COSMO_Volue_cubic_ang 235.5

PM7_Electron_Affinity_ev -2.894

PM7_Ionization_Energy_ev 8.399

PM7_Energy_Gap_ev 11.293

PM7_Global_Hardness_ev 5.6465

PM7_Global_Softness_ev 0.17710085893916586

PM7_Chemical_Potential_ev -2.7525

PM7_Electronigativity_ev 2.7525

PM7_Back_Donation_Energy_ev -1.411625

PM7_Electrophilicity_ev 0.6708807447091119

OPENEYE_Name 1-cyclohexylpiperidine

SMILES C1CCC(CC1)N2CCCCC2

Canonical_SMILES C1CCN(CC1)C1CCCCC1

InChI 1/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2

InChI_3D 1S/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2

AuxInfo 1/0/N:1,4,2,3,5,6,7,8,9,10,11,12/E:(3,4)(5,6)(7,8)(9,10)/rA:33nCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2;s3;s5;s6;s7s8;s9s10s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:1.2953,5.2979,0;1.6382,4.3585,0;.3113,5.4764,0;;-.8675,.4975,0;.8675,.4975,0;.9906,3.5898,0;-.3363,4.7076,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;0,2.0104,0;1.2968,5.7979,0;1.7878,5.3842,0;2.0712,4.6085,0;1.9592,3.9752,0;-.121,5.7276,0;.4841,5.9455,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.4236,3.3398,0;.8205,3.1196,0;-.7708,4.4602,0;-.6562,5.0919,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4927,3.6755,0;

Duplicates ChEBI38897_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38897_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38897_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38897_p0.sdf

Formula	C₁₁H₂₁N
MW	167.29
InChIKey	DSSKLTAHHALFRW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	0
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	3.39
logP	2.7429
PSA	3.24
MR	57.574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.08775
PM7_Total_Energy_ev	-1821.33711
PM7_Electronic_Energy_ev	-12236.89013
PM7_Dipole_Debye	1.4038
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.399
PM7_LUMO_Energy_ev	2.894
PM7_COSMO_Area_square_ang	218.59
PM7_COSMO_Volue_cubic_ang	235.5
PM7_Electron_Affinity_ev	-2.894
PM7_Ionization_Energy_ev	8.399
PM7_Energy_Gap_ev	11.293
PM7_Global_Hardness_ev	5.6465
PM7_Global_Softness_ev	0.17710085893916586
PM7_Chemical_Potential_ev	-2.7525
PM7_Electronigativity_ev	2.7525
PM7_Back_Donation_Energy_ev	-1.411625
PM7_Electrophilicity_ev	0.6708807447091119
OPENEYE_Name	1-cyclohexylpiperidine
SMILES	C1CCC(CC1)N2CCCCC2
Canonical_SMILES	C1CCN(CC1)C1CCCCC1
InChI	1/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2
InChI_3D	1S/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2
AuxInfo	1/0/N:1,4,2,3,5,6,7,8,9,10,11,12/E:(3,4)(5,6)(7,8)(9,10)/rA:33nCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2;s3;s5;s6;s7s8;s9s10s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:1.2953,5.2979,0;1.6382,4.3585,0;.3113,5.4764,0;;-.8675,.4975,0;.8675,.4975,0;.9906,3.5898,0;-.3363,4.7076,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;0,2.0104,0;1.2968,5.7979,0;1.7878,5.3842,0;2.0712,4.6085,0;1.9592,3.9752,0;-.121,5.7276,0;.4841,5.9455,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.4236,3.3398,0;.8205,3.1196,0;-.7708,4.4602,0;-.6562,5.0919,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4927,3.6755,0;
Duplicates	ChEBI38897_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38897_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38897_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38897_p0.sdf