CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35645_p0 (11603)

Formula C₁₆H₂₁N

MW 227.35

InChIKey PERYEAFHHZTAKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 0

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 3.63

logP 3.2718

PSA 3.24

MR 75.182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.14242

PM7_Total_Energy_ev -2435.21683

PM7_Electronic_Energy_ev -19096.88264

PM7_Dipole_Debye 0.89388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev 0.333

PM7_COSMO_Area_square_ang 248.93

PM7_COSMO_Volue_cubic_ang 295.48

PM7_Electron_Affinity_ev -0.333

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 8.898

PM7_Global_Hardness_ev 4.449

PM7_Global_Softness_ev 0.22476961114857272

PM7_Chemical_Potential_ev -4.116

PM7_Electronigativity_ev 4.116

PM7_Back_Donation_Energy_ev -1.11225

PM7_Electrophilicity_ev 1.903962238705327

OPENEYE_Name (4~{a}~{S},7~{R},13~{b}~{S})-2,3,4,4~{a},5,6,8,9-octahydro-1~{H}-indolo[7~{a},1-a]isoquinoline

SMILES c1ccc2c(c1)CCN3C24CCCCC4CC3

Canonical_SMILES C1CC[C@@]23[C@@H](C1)CCN2CCc1c3cccc1

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

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/t14-,16-/m0/s1

AuxInfo 1/0/N:1,2,8,9,3,10,4,7,12,11,13,14,5,15,6,16,17/rA:38cCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI35645_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35645_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35645_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35645_p0.sdf

Formula	C₁₆H₂₁N
MW	227.35
InChIKey	PERYEAFHHZTAKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	0
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	3.63
logP	3.2718
PSA	3.24
MR	75.182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.14242
PM7_Total_Energy_ev	-2435.21683
PM7_Electronic_Energy_ev	-19096.88264
PM7_Dipole_Debye	0.89388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	0.333
PM7_COSMO_Area_square_ang	248.93
PM7_COSMO_Volue_cubic_ang	295.48
PM7_Electron_Affinity_ev	-0.333
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	8.898
PM7_Global_Hardness_ev	4.449
PM7_Global_Softness_ev	0.22476961114857272
PM7_Chemical_Potential_ev	-4.116
PM7_Electronigativity_ev	4.116
PM7_Back_Donation_Energy_ev	-1.11225
PM7_Electrophilicity_ev	1.903962238705327
OPENEYE_Name	(4~{a}~{S},7~{R},13~{b}~{S})-2,3,4,4~{a},5,6,8,9-octahydro-1~{H}-indolo[7~{a},1-a]isoquinoline
SMILES	c1ccc2c(c1)CCN3C24CCCCC4CC3
Canonical_SMILES	C1CC[C@@]23[C@@H](C1)CCN2CCc1c3cccc1
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
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/t14-,16-/m0/s1
AuxInfo	1/0/N:1,2,8,9,3,10,4,7,12,11,13,14,5,15,6,16,17/rA:38cCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI35645_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35645_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35645_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35645_p0.sdf