CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105021_p7 (5225)

Formula C₁₈H₁₉N₂

MW 263.36

InChIKey HNVWAWSOGGENRE-WOCLIUOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.2084

PSA 26.17

MR 86.2034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.12726

PM7_Total_Energy_ev -2833.63445

PM7_Electronic_Energy_ev -21361.98458

PM7_Dipole_Debye 6.05218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.308

PM7_LUMO_Energy_ev -4.699

PM7_COSMO_Area_square_ang 303.11

PM7_COSMO_Volue_cubic_ang 339.21

PM7_Electron_Affinity_ev 4.699

PM7_Ionization_Energy_ev 12.308

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -8.5035

PM7_Electronigativity_ev 8.5035

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 9.503155769483506

OPENEYE_Name 2-methyl-~{N}-[(1~{S})-1-phenylethyl]quinolin-1-ium-4-amine

SMILES c1ccc(cc1)C(C)Nc2cc([nH+]c3c2cccc3)C

Canonical_SMILES Cc1cc(N[C@H](c2ccccc2)C)c2c([nH+]1)cccc2

InChI 1/C18H18N2/c1-13-12-18(16-10-6-7-11-17(16)19-13)20-14(2)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H,19,20)/p+1/fC18H19N2/h19-20H/q+1

InChI_3D 1S/C18H18N2/c1-13-12-18(16-10-6-7-11-17(16)19-13)20-14(2)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H,19,20)/p+1/t14-/m0/s1

AuxInfo 1/1/N:16,17,1,3,4,2,5,7,8,6,9,10,15,18,12,11,13,14,19,20/E:(4,5)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10s11;s10;s15;;s12s17;s13d15;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s20;s19;/rC:6.7076,-3.9084,0;;5.8402,-4.4061,0;6.7161,-2.9084,0;0,1.0089,0;.8707,-.4993,0;4.9725,-3.8987,0;5.8484,-2.401,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.9722,-2.8935,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.9567,-2.8733,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.1392,-4.1608,0;-.4326,-.2506,0;5.8382,-4.9061,0;7.1509,-2.6615,0;-.4338,1.2576,0;.8712,-.9993,0;4.5389,-4.1475,0;5.8526,-1.901,0;.8707,2.0185,0;3.9121,-.2597,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;2.5251,-2.6209,0;3.3883,-3.1257,0;2.7043,-3.3049,0;3.714,-1.5785,0;2.1639,-1.7529,0;2.614,2.0125,0;

Duplicates CHEMBL105021_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105021_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105021_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105021_p7.sdf

Formula	C₁₈H₁₉N₂
MW	263.36
InChIKey	HNVWAWSOGGENRE-WOCLIUOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.2084
PSA	26.17
MR	86.2034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.12726
PM7_Total_Energy_ev	-2833.63445
PM7_Electronic_Energy_ev	-21361.98458
PM7_Dipole_Debye	6.05218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.308
PM7_LUMO_Energy_ev	-4.699
PM7_COSMO_Area_square_ang	303.11
PM7_COSMO_Volue_cubic_ang	339.21
PM7_Electron_Affinity_ev	4.699
PM7_Ionization_Energy_ev	12.308
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-8.5035
PM7_Electronigativity_ev	8.5035
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	9.503155769483506
OPENEYE_Name	2-methyl-~{N}-[(1~{S})-1-phenylethyl]quinolin-1-ium-4-amine
SMILES	c1ccc(cc1)C(C)Nc2cc([nH+]c3c2cccc3)C
Canonical_SMILES	Cc1cc(N[C@H](c2ccccc2)C)c2c([nH+]1)cccc2
InChI	1/C18H18N2/c1-13-12-18(16-10-6-7-11-17(16)19-13)20-14(2)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H,19,20)/p+1/fC18H19N2/h19-20H/q+1
InChI_3D	1S/C18H18N2/c1-13-12-18(16-10-6-7-11-17(16)19-13)20-14(2)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H,19,20)/p+1/t14-/m0/s1
AuxInfo	1/1/N:16,17,1,3,4,2,5,7,8,6,9,10,15,18,12,11,13,14,19,20/E:(4,5)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10s11;s10;s15;;s12s17;s13d15;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s20;s19;/rC:6.7076,-3.9084,0;;5.8402,-4.4061,0;6.7161,-2.9084,0;0,1.0089,0;.8707,-.4993,0;4.9725,-3.8987,0;5.8484,-2.401,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.9722,-2.8935,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.9567,-2.8733,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.1392,-4.1608,0;-.4326,-.2506,0;5.8382,-4.9061,0;7.1509,-2.6615,0;-.4338,1.2576,0;.8712,-.9993,0;4.5389,-4.1475,0;5.8526,-1.901,0;.8707,2.0185,0;3.9121,-.2597,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;2.5251,-2.6209,0;3.3883,-3.1257,0;2.7043,-3.3049,0;3.714,-1.5785,0;2.1639,-1.7529,0;2.614,2.0125,0;
Duplicates	CHEMBL105021_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105021_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105021_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105021_p7.sdf