CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35615_p7 (11585)

Formula C₈H₁₆N

MW 126.22

InChIKey XLRPYZSEQKXZAA-HZJIQRPYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 1.7852

PSA 4.44

MR 44.1157

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.83863

PM7_Total_Energy_ev -1378.91632

PM7_Electronic_Energy_ev -8369.36366

PM7_Dipole_Debye 3.28855

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.59

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 167.91

PM7_COSMO_Volue_cubic_ang 179.04

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 15.59

PM7_Energy_Gap_ev 11.927

PM7_Global_Hardness_ev 5.9635

PM7_Global_Softness_ev 0.16768676113020878

PM7_Chemical_Potential_ev -9.6265

PM7_Electronigativity_ev 9.6265

PM7_Back_Donation_Energy_ev -1.490875

PM7_Electrophilicity_ev 7.769724343925547

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

SMILES C1CC2CCC(C1)[NH+]2C

Canonical_SMILES C[N@@H+]1[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/p+1/fC8H16N/h9H/q+1

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

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:25cCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;s6s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;/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;-2.8595,4.2911,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;

Duplicates ChEBI35615_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35615_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35615_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35615_p7.sdf

Formula	C₈H₁₆N
MW	126.22
InChIKey	XLRPYZSEQKXZAA-HZJIQRPYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	1.7852
PSA	4.44
MR	44.1157
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.83863
PM7_Total_Energy_ev	-1378.91632
PM7_Electronic_Energy_ev	-8369.36366
PM7_Dipole_Debye	3.28855
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.59
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	167.91
PM7_COSMO_Volue_cubic_ang	179.04
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	15.59
PM7_Energy_Gap_ev	11.927
PM7_Global_Hardness_ev	5.9635
PM7_Global_Softness_ev	0.16768676113020878
PM7_Chemical_Potential_ev	-9.6265
PM7_Electronigativity_ev	9.6265
PM7_Back_Donation_Energy_ev	-1.490875
PM7_Electrophilicity_ev	7.769724343925547
OPENEYE_Name	(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octane
SMILES	C1CC2CCC(C1)[NH+]2C
Canonical_SMILES	C[N@@H+]1[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/p+1/fC8H16N/h9H/q+1
InChI_3D	1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/p+1/t7-,8+
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:25cCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;s6s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;/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;-2.8595,4.2911,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;
Duplicates	ChEBI35615_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35615_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35615_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35615_p7.sdf