CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35615_p0 (11584)

Formula C₈H₁₅N

MW 125.21

InChIKey XLRPYZSEQKXZAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 2.04

logP 1.571

PSA 3.24

MR 43.153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.38467

PM7_Total_Energy_ev -1371.5453

PM7_Electronic_Energy_ev -8110.79723

PM7_Dipole_Debye 1.57726

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev 3.047

PM7_COSMO_Area_square_ang 165.33

PM7_COSMO_Volue_cubic_ang 174.68

PM7_Electron_Affinity_ev -3.047

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 11.777

PM7_Global_Hardness_ev 5.8885

PM7_Global_Softness_ev 0.16982253545045428

PM7_Chemical_Potential_ev -2.8415

PM7_Electronigativity_ev 2.8415

PM7_Back_Donation_Energy_ev -1.472125

PM7_Electrophilicity_ev 0.6855839560159633

OPENEYE_Name (1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octane

SMILES C1CC2CCC(C1)N2C

Canonical_SMILES CN1[C@@H]2CCC[C@H]1CC2

InChI 1/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3

InChI_3D 1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/t7-,8+

AuxInfo 1/0/N:8,1,2,3,4,5,6,7,9/E:(3,4)(5,6)(7,8)/rA:24cCCCCCCCCNHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;s6s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-1.9728,3.8288,0;.4938,-.0786,0;-.2476,-.4344,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;

Duplicates ChEBI35615_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35615_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35615_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35615_p0.sdf

Formula	C₈H₁₅N
MW	125.21
InChIKey	XLRPYZSEQKXZAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	2.04
logP	1.571
PSA	3.24
MR	43.153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.38467
PM7_Total_Energy_ev	-1371.5453
PM7_Electronic_Energy_ev	-8110.79723
PM7_Dipole_Debye	1.57726
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	3.047
PM7_COSMO_Area_square_ang	165.33
PM7_COSMO_Volue_cubic_ang	174.68
PM7_Electron_Affinity_ev	-3.047
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	11.777
PM7_Global_Hardness_ev	5.8885
PM7_Global_Softness_ev	0.16982253545045428
PM7_Chemical_Potential_ev	-2.8415
PM7_Electronigativity_ev	2.8415
PM7_Back_Donation_Energy_ev	-1.472125
PM7_Electrophilicity_ev	0.6855839560159633
OPENEYE_Name	(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octane
SMILES	C1CC2CCC(C1)N2C
Canonical_SMILES	CN1[C@@H]2CCC[C@H]1CC2
InChI	1/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3
InChI_3D	1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/t7-,8+
AuxInfo	1/0/N:8,1,2,3,4,5,6,7,9/E:(3,4)(5,6)(7,8)/rA:24cCCCCCCCCNHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;s6s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-1.9728,3.8288,0;.4938,-.0786,0;-.2476,-.4344,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;
Duplicates	ChEBI35615_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35615_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35615_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35615_p0.sdf