CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100392_p7 (414)

Formula C₁₉H₂₀N

MW 262.37

InChIKey CCTGNVBNHKJUGD-PTSQQJSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

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 4.21

logP 4.5722

PSA 4.44

MR 89.5497

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.89997

PM7_Total_Energy_ev -2782.6906

PM7_Electronic_Energy_ev -20764.78848

PM7_Dipole_Debye 16.3682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.557

PM7_LUMO_Energy_ev -4.01

PM7_COSMO_Area_square_ang 302.42

PM7_COSMO_Volue_cubic_ang 340.06

PM7_Electron_Affinity_ev 4.01

PM7_Ionization_Energy_ev 11.557

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -7.7835

PM7_Electronigativity_ev 7.7835

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 8.027411189876773

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

SMILES c1ccc(cc1)c2ccc(cc2)C3=C[NH+]4CCC3CC4

Canonical_SMILES c1ccc(cc1)c1ccc(cc1)C1=C[NH+]2CC[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/p+1/fC19H20N/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;s20;/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;-.7521,2.6473,0;

Duplicates CHEMBL100392_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p7.sdf

Formula	C₁₉H₂₀N
MW	262.37
InChIKey	CCTGNVBNHKJUGD-PTSQQJSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
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	4.21
logP	4.5722
PSA	4.44
MR	89.5497
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.89997
PM7_Total_Energy_ev	-2782.6906
PM7_Electronic_Energy_ev	-20764.78848
PM7_Dipole_Debye	16.3682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.557
PM7_LUMO_Energy_ev	-4.01
PM7_COSMO_Area_square_ang	302.42
PM7_COSMO_Volue_cubic_ang	340.06
PM7_Electron_Affinity_ev	4.01
PM7_Ionization_Energy_ev	11.557
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-7.7835
PM7_Electronigativity_ev	7.7835
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	8.027411189876773
OPENEYE_Name	3-(4-phenylphenyl)-1-azoniabicyclo[2.2.2]oct-2-ene
SMILES	c1ccc(cc1)c2ccc(cc2)C3=C[NH+]4CCC3CC4
Canonical_SMILES	c1ccc(cc1)c1ccc(cc1)C1=C[NH+]2CC[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/p+1/fC19H20N/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;s20;/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;-.7521,2.6473,0;
Duplicates	CHEMBL100392_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p7.sdf