CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35645_p7 (11604)

Formula C₁₆H₂₂N

MW 228.36

InChIKey PERYEAFHHZTAKL-KOPNKELMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 0

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 3.63

logP 3.486

PSA 4.44

MR 76.1447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.34327

PM7_Total_Energy_ev -2442.71455

PM7_Electronic_Energy_ev -19469.45699

PM7_Dipole_Debye 5.14338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.823

PM7_LUMO_Energy_ev -3.29

PM7_COSMO_Area_square_ang 249.74

PM7_COSMO_Volue_cubic_ang 298.38

PM7_Electron_Affinity_ev 3.29

PM7_Ionization_Energy_ev 12.823

PM7_Energy_Gap_ev 9.533

PM7_Global_Hardness_ev 4.7665

PM7_Global_Softness_ev 0.2097975453687192

PM7_Chemical_Potential_ev -8.0565

PM7_Electronigativity_ev 8.0565

PM7_Back_Donation_Energy_ev -1.191625

PM7_Electrophilicity_ev 6.808684805412777

OPENEYE_Name (4~{a}~{S},7~{R},13~{b}~{S})-1,2,3,4,4~{a},5,6,7,8,9-decahydroindolo[7~{a},1-a]isoquinolin-7-ium

SMILES c1ccc2c(c1)CC[NH+]3C24CCCCC4CC3

Canonical_SMILES C1CC[C@@]23[C@@H](C1)CC[N@@H+]2CCc1c3cccc1

InChI 1/C16H21N/c1-2-7-15-13(5-1)8-11-17-12-9-14-6-3-4-10-16(14,15)17/h1-2,5,7,14H,3-4,6,8-12H2/p+1/fC16H22N/h17H/q+1

InChI_3D 1S/C16H21N/c1-2-7-15-13(5-1)8-11-17-12-9-14-6-3-4-10-16(14,15)17/h1-2,5,7,14H,3-4,6,8-12H2/p+1/t14-,16-/m0/s1

AuxInfo 1/1/N:1,2,8,9,3,10,4,7,12,11,13,14,5,15,6,16,17/F:m/rA:39cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;;s7;s12;s10s12;s6s11s15;s13s14s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;-.4563,-3.0139,0;-.1473,-2.0628,0;.2128,-3.757,0;.8309,-1.8549,0;2,-4.1369,0;3,-1.7321,0;2.809,-3.5491,0;1.191,-3.5491,0;1.5,-2.5981,0;2.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.4132,-.3736,0;2.9698,-.695,0;-.7641,-3.4079,0;-.8978,-2.7792,0;-.6424,-1.9933,0;-.1647,-1.5631,0;.4001,-4.2206,0;-.2112,-4.022,0;.6436,-1.3913,0;1.2549,-1.59,0;2.3346,-4.5085,0;1.6654,-4.5085,0;3.383,-1.4107,0;3.383,-2.0534,0;3.2658,-3.3458,0;3.059,-3.9821,0;1.6665,-3.3946,0;2.25,-2.1651,0;

Duplicates ChEBI35645_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35645_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35645_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35645_p7.sdf

Formula	C₁₆H₂₂N
MW	228.36
InChIKey	PERYEAFHHZTAKL-KOPNKELMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	0
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	3.63
logP	3.486
PSA	4.44
MR	76.1447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.34327
PM7_Total_Energy_ev	-2442.71455
PM7_Electronic_Energy_ev	-19469.45699
PM7_Dipole_Debye	5.14338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.823
PM7_LUMO_Energy_ev	-3.29
PM7_COSMO_Area_square_ang	249.74
PM7_COSMO_Volue_cubic_ang	298.38
PM7_Electron_Affinity_ev	3.29
PM7_Ionization_Energy_ev	12.823
PM7_Energy_Gap_ev	9.533
PM7_Global_Hardness_ev	4.7665
PM7_Global_Softness_ev	0.2097975453687192
PM7_Chemical_Potential_ev	-8.0565
PM7_Electronigativity_ev	8.0565
PM7_Back_Donation_Energy_ev	-1.191625
PM7_Electrophilicity_ev	6.808684805412777
OPENEYE_Name	(4~{a}~{S},7~{R},13~{b}~{S})-1,2,3,4,4~{a},5,6,7,8,9-decahydroindolo[7~{a},1-a]isoquinolin-7-ium
SMILES	c1ccc2c(c1)CC[NH+]3C24CCCCC4CC3
Canonical_SMILES	C1CC[C@@]23[C@@H](C1)CC[N@@H+]2CCc1c3cccc1
InChI	1/C16H21N/c1-2-7-15-13(5-1)8-11-17-12-9-14-6-3-4-10-16(14,15)17/h1-2,5,7,14H,3-4,6,8-12H2/p+1/fC16H22N/h17H/q+1
InChI_3D	1S/C16H21N/c1-2-7-15-13(5-1)8-11-17-12-9-14-6-3-4-10-16(14,15)17/h1-2,5,7,14H,3-4,6,8-12H2/p+1/t14-,16-/m0/s1
AuxInfo	1/1/N:1,2,8,9,3,10,4,7,12,11,13,14,5,15,6,16,17/F:m/rA:39cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;;s7;s12;s10s12;s6s11s15;s13s14s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;-.4563,-3.0139,0;-.1473,-2.0628,0;.2128,-3.757,0;.8309,-1.8549,0;2,-4.1369,0;3,-1.7321,0;2.809,-3.5491,0;1.191,-3.5491,0;1.5,-2.5981,0;2.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.4132,-.3736,0;2.9698,-.695,0;-.7641,-3.4079,0;-.8978,-2.7792,0;-.6424,-1.9933,0;-.1647,-1.5631,0;.4001,-4.2206,0;-.2112,-4.022,0;.6436,-1.3913,0;1.2549,-1.59,0;2.3346,-4.5085,0;1.6654,-4.5085,0;3.383,-1.4107,0;3.383,-2.0534,0;3.2658,-3.3458,0;3.059,-3.9821,0;1.6665,-3.3946,0;2.25,-2.1651,0;
Duplicates	ChEBI35645_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35645_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35645_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35645_p7.sdf