CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8217_p0 (3674)

Formula C₉H₁₇N

MW 139.24

InChIKey CXQRNYIKPJXYLU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 2

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 2.51

logP 2.4219

PSA 12.03

MR 49.5057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.32232

PM7_Total_Energy_ev -1521.40715

PM7_Electronic_Energy_ev -8898.38003

PM7_Dipole_Debye 1.63919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev 1.132

PM7_COSMO_Area_square_ang 201.55

PM7_COSMO_Volue_cubic_ang 204.69

PM7_Electron_Affinity_ev -1.132

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 10

PM7_Global_Hardness_ev 5

PM7_Global_Softness_ev 0.2

PM7_Chemical_Potential_ev -3.868

PM7_Electronigativity_ev 3.868

PM7_Back_Donation_Energy_ev -1.25

PM7_Electrophilicity_ev 1.4961424

OPENEYE_Name (2~{R},6~{R})-2-methyl-6-[(~{E})-prop-1-enyl]piperidine

SMILES C(=CC)C1CCCC(N1)C

Canonical_SMILES C/C=C/[C@H]1CCC[C@H](N1)C

InChI 1/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3

InChI_3D 1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m1/s1

AuxInfo 1/0/N:8,9,2,3,1,5,4,7,6,10/rA:27cCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s1s4;s5;s2;s7;s6s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-1.4725,3.1448,0;-2.458,3.3146,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8037,4.2529,0;1.4725,3.1448,0;0,2.0104,0;-1.1526,3.5291,0;-2.7779,2.9303,0;.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;1.3597,1.4149,0;-2.3345,4.4258,0;-3.2729,4.0801,0;-2.9766,4.7221,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;0,2.5104,0;

Duplicates ChEBI8217_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8217_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8217_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8217_p0.sdf

Formula	C₉H₁₇N
MW	139.24
InChIKey	CXQRNYIKPJXYLU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	2
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	2.51
logP	2.4219
PSA	12.03
MR	49.5057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.32232
PM7_Total_Energy_ev	-1521.40715
PM7_Electronic_Energy_ev	-8898.38003
PM7_Dipole_Debye	1.63919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	1.132
PM7_COSMO_Area_square_ang	201.55
PM7_COSMO_Volue_cubic_ang	204.69
PM7_Electron_Affinity_ev	-1.132
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	10
PM7_Global_Hardness_ev	5
PM7_Global_Softness_ev	0.2
PM7_Chemical_Potential_ev	-3.868
PM7_Electronigativity_ev	3.868
PM7_Back_Donation_Energy_ev	-1.25
PM7_Electrophilicity_ev	1.4961424
OPENEYE_Name	(2~{R},6~{R})-2-methyl-6-[(~{E})-prop-1-enyl]piperidine
SMILES	C(=CC)C1CCCC(N1)C
Canonical_SMILES	C/C=C/[C@H]1CCC[C@H](N1)C
InChI	1/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3
InChI_3D	1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m1/s1
AuxInfo	1/0/N:8,9,2,3,1,5,4,7,6,10/rA:27cCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s1s4;s5;s2;s7;s6s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-1.4725,3.1448,0;-2.458,3.3146,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8037,4.2529,0;1.4725,3.1448,0;0,2.0104,0;-1.1526,3.5291,0;-2.7779,2.9303,0;.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;1.3597,1.4149,0;-2.3345,4.4258,0;-3.2729,4.0801,0;-2.9766,4.7221,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;0,2.5104,0;
Duplicates	ChEBI8217_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8217_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8217_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8217_p0.sdf