CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10445_p0 (4741)

Formula C₁₁H₂₁N

MW 167.29

InChIKey HGTMGCDIPYGVKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 2.49

logP 2.1681

PSA 3.24

MR 57.574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.46313

PM7_Total_Energy_ev -1821.28357

PM7_Electronic_Energy_ev -12598.13026

PM7_Dipole_Debye 1.60358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev 3.008

PM7_COSMO_Area_square_ang 215.1

PM7_COSMO_Volue_cubic_ang 239.28

PM7_Electron_Affinity_ev -3.008

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 11.51

PM7_Global_Hardness_ev 5.755

PM7_Global_Softness_ev 0.1737619461337967

PM7_Chemical_Potential_ev -2.747

PM7_Electronigativity_ev 2.747

PM7_Back_Donation_Energy_ev -1.43875

PM7_Electrophilicity_ev 0.6556046046915726

OPENEYE_Name (2~{R},4~{S},4~{a}~{R},7~{S},7~{a}~{S})-2,4,7-trimethyl-1,3,4,4~{a},5,6,7,7~{a}-octahydrocyclopenta[c]pyridine

SMILES C1CC(C2C1C(CN(C2)C)C)C

Canonical_SMILES CN1C[C@@H](C)[C@@H]2[C@@H](C1)[C@@H](C)CC2

InChI 1/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3

InChI_3D 1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/t8-,9+,10+,11-/m0/s1

AuxInfo 1/0/N:9,10,11,2,1,4,3,7,8,5,6,12/rA:33cCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3s5;s2s6;s4s5;s7;s8;;s3s4s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.5993,-.8135,0;;-2.4205,1.0255,0;-3.2942,-.4813,0;-1.5581,-.4948,0;-1.5515,.5155,0;-.5885,.8212,0;-2.4307,-.9857,0;.9328,1.6862,0;-3.5651,-2.3183,0;-4.1539,1.0266,0;-3.2892,.5243,0;-.168,-1.0664,0;-.8057,-1.2689,0;.3738,.3321,0;.3694,-.337,0;-2.7409,1.4093,0;-2.0973,1.407,0;-3.4676,-.9503,0;-3.7862,-.392,0;-1.9889,-.241,0;-1.149,.2189,0;-.7888,1.2793,0;-2.1128,-1.3716,0;1.1799,1.2515,0;.6857,2.1208,0;1.3674,1.9333,0;-3.1843,-2.6424,0;-3.9458,-1.9942,0;-3.8892,-2.699,0;-4.405,.5942,0;-3.9028,1.4589,0;-4.5863,1.2777,0;

Duplicates ChEBI10445_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10445_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10445_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10445_p0.sdf

Formula	C₁₁H₂₁N
MW	167.29
InChIKey	HGTMGCDIPYGVKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	2.49
logP	2.1681
PSA	3.24
MR	57.574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.46313
PM7_Total_Energy_ev	-1821.28357
PM7_Electronic_Energy_ev	-12598.13026
PM7_Dipole_Debye	1.60358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	3.008
PM7_COSMO_Area_square_ang	215.1
PM7_COSMO_Volue_cubic_ang	239.28
PM7_Electron_Affinity_ev	-3.008
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	11.51
PM7_Global_Hardness_ev	5.755
PM7_Global_Softness_ev	0.1737619461337967
PM7_Chemical_Potential_ev	-2.747
PM7_Electronigativity_ev	2.747
PM7_Back_Donation_Energy_ev	-1.43875
PM7_Electrophilicity_ev	0.6556046046915726
OPENEYE_Name	(2~{R},4~{S},4~{a}~{R},7~{S},7~{a}~{S})-2,4,7-trimethyl-1,3,4,4~{a},5,6,7,7~{a}-octahydrocyclopenta[c]pyridine
SMILES	C1CC(C2C1C(CN(C2)C)C)C
Canonical_SMILES	CN1C[C@@H](C)[C@@H]2[C@@H](C1)[C@@H](C)CC2
InChI	1/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3
InChI_3D	1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/t8-,9+,10+,11-/m0/s1
AuxInfo	1/0/N:9,10,11,2,1,4,3,7,8,5,6,12/rA:33cCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3s5;s2s6;s4s5;s7;s8;;s3s4s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.5993,-.8135,0;;-2.4205,1.0255,0;-3.2942,-.4813,0;-1.5581,-.4948,0;-1.5515,.5155,0;-.5885,.8212,0;-2.4307,-.9857,0;.9328,1.6862,0;-3.5651,-2.3183,0;-4.1539,1.0266,0;-3.2892,.5243,0;-.168,-1.0664,0;-.8057,-1.2689,0;.3738,.3321,0;.3694,-.337,0;-2.7409,1.4093,0;-2.0973,1.407,0;-3.4676,-.9503,0;-3.7862,-.392,0;-1.9889,-.241,0;-1.149,.2189,0;-.7888,1.2793,0;-2.1128,-1.3716,0;1.1799,1.2515,0;.6857,2.1208,0;1.3674,1.9333,0;-3.1843,-2.6424,0;-3.9458,-1.9942,0;-3.8892,-2.699,0;-4.405,.5942,0;-3.9028,1.4589,0;-4.5863,1.2777,0;
Duplicates	ChEBI10445_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10445_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10445_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10445_p0.sdf