CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100392_p0 (413)

Formula C₁₉H₁₉N

MW 261.37

InChIKey CCTGNVBNHKJUGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.358

PSA 3.24

MR 88.587

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.82027

PM7_Total_Energy_ev -2775.36099

PM7_Electronic_Energy_ev -20383.20122

PM7_Dipole_Debye 1.70504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 301.03

PM7_COSMO_Volue_cubic_ang 335.27

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 2.4666845727565248

OPENEYE_Name 3-(4-phenylphenyl)-1-azabicyclo[2.2.2]oct-2-ene

SMILES c1ccc(cc1)c2ccc(cc2)C3=CN4CCC3CC4

Canonical_SMILES c1ccc(cc1)c1ccc(cc1)C1=CN2CC[C@H]1CC2

InChI 1/C19H19N/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-14-20-12-10-18(19)11-13-20/h1-9,14,18H,10-13H2

InChI_3D 1S/C19H19N/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-14-20-12-10-18(19)11-13-20/h1-9,14,18H,10-13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,15,16,17,18,13,10,11,12,19,14,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:39nCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12d13;;;s15;s16;s14s15s16;s13s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:6.1384,-2.8573,0;5.3213,-3.4338,0;6.0534,-1.8609,0;4.41,-3.0096,0;5.1421,-1.4367,0;2.592,-2.1634,0;3.3242,-.5905,0;1.6807,-1.7392,0;2.4129,-.1663,0;4.3158,-2.0089,0;3.4092,-1.5869,0;1.5865,-.7385,0;.0282,1.4032,0;;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;6.5917,-3.0683,0;5.3659,-3.9318,0;6.4632,-1.5744,0;4.0014,-3.2979,0;5.0997,-.9385,0;2.6367,-2.6614,0;3.734,-.304,0;1.2722,-2.0275,0;2.3705,.3319,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;

Duplicates CHEMBL100392_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p0.sdf

Formula	C₁₉H₁₉N
MW	261.37
InChIKey	CCTGNVBNHKJUGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.358
PSA	3.24
MR	88.587
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.82027
PM7_Total_Energy_ev	-2775.36099
PM7_Electronic_Energy_ev	-20383.20122
PM7_Dipole_Debye	1.70504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	301.03
PM7_COSMO_Volue_cubic_ang	335.27
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	2.4666845727565248
OPENEYE_Name	3-(4-phenylphenyl)-1-azabicyclo[2.2.2]oct-2-ene
SMILES	c1ccc(cc1)c2ccc(cc2)C3=CN4CCC3CC4
Canonical_SMILES	c1ccc(cc1)c1ccc(cc1)C1=CN2CC[C@H]1CC2
InChI	1/C19H19N/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-14-20-12-10-18(19)11-13-20/h1-9,14,18H,10-13H2
InChI_3D	1S/C19H19N/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-14-20-12-10-18(19)11-13-20/h1-9,14,18H,10-13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,15,16,17,18,13,10,11,12,19,14,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:39nCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12d13;;;s15;s16;s14s15s16;s13s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:6.1384,-2.8573,0;5.3213,-3.4338,0;6.0534,-1.8609,0;4.41,-3.0096,0;5.1421,-1.4367,0;2.592,-2.1634,0;3.3242,-.5905,0;1.6807,-1.7392,0;2.4129,-.1663,0;4.3158,-2.0089,0;3.4092,-1.5869,0;1.5865,-.7385,0;.0282,1.4032,0;;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;6.5917,-3.0683,0;5.3659,-3.9318,0;6.4632,-1.5744,0;4.0014,-3.2979,0;5.0997,-.9385,0;2.6367,-2.6614,0;3.734,-.304,0;1.2722,-2.0275,0;2.3705,.3319,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;
Duplicates	CHEMBL100392_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p0.sdf