CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103159_p7 (3269)

Formula C₁₇H₁₇N₂

MW 249.33

InChIKey GVCMADXYHWUCRU-KELDXQNXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

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 4.33

logP 3.9

PSA 26.17

MR 81.2374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.56061

PM7_Total_Energy_ev -2683.33308

PM7_Electronic_Energy_ev -19402.58339

PM7_Dipole_Debye 6.38912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.367

PM7_LUMO_Energy_ev -4.901

PM7_COSMO_Area_square_ang 285.57

PM7_COSMO_Volue_cubic_ang 317.33

PM7_Electron_Affinity_ev 4.901

PM7_Ionization_Energy_ev 12.367

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -8.634

PM7_Electronigativity_ev 8.634

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 9.984724886150548

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

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

Canonical_SMILES C[C@@H](c1ccccc1)Nc1cc[nH+]c2c1cccc2

InChI 1/C17H16N2/c1-13(14-7-3-2-4-8-14)19-17-11-12-18-16-10-6-5-9-15(16)17/h2-13H,1H3,(H,18,19)/p+1/fC17H17N2/h18-19H/q+1

InChI_3D 1S/C17H16N2/c1-13(14-7-3-2-4-8-14)19-17-11-12-18-16-10-6-5-9-15(16)17/h2-13H,1H3,(H,18,19)/p+1/t13-/m0/s1

AuxInfo 1/1/N:16,1,3,4,2,5,7,8,6,9,10,11,17,13,12,14,15,18,19/E:(3,4)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;s10;d6;d7s8;d9s12;d10s12;;s13s16;d11s14;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s19;s18;/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;3.4848,1.0014,0;1.7371,0,0;4.9722,-2.8935,0;1.7414,1.0089,0;2.6039,-.5053,0;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;3.9191,1.2491,0;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 CHEMBL103159_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103159_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103159_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103159_p7.sdf

Formula	C₁₇H₁₇N₂
MW	249.33
InChIKey	GVCMADXYHWUCRU-KELDXQNXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
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	4.33
logP	3.9
PSA	26.17
MR	81.2374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.56061
PM7_Total_Energy_ev	-2683.33308
PM7_Electronic_Energy_ev	-19402.58339
PM7_Dipole_Debye	6.38912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.367
PM7_LUMO_Energy_ev	-4.901
PM7_COSMO_Area_square_ang	285.57
PM7_COSMO_Volue_cubic_ang	317.33
PM7_Electron_Affinity_ev	4.901
PM7_Ionization_Energy_ev	12.367
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-8.634
PM7_Electronigativity_ev	8.634
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	9.984724886150548
OPENEYE_Name	~{N}-[(1~{S})-1-phenylethyl]quinolin-1-ium-4-amine
SMILES	c1ccc(cc1)C(C)Nc2cc[nH+]c3c2cccc3
Canonical_SMILES	C[C@@H](c1ccccc1)Nc1cc[nH+]c2c1cccc2
InChI	1/C17H16N2/c1-13(14-7-3-2-4-8-14)19-17-11-12-18-16-10-6-5-9-15(16)17/h2-13H,1H3,(H,18,19)/p+1/fC17H17N2/h18-19H/q+1
InChI_3D	1S/C17H16N2/c1-13(14-7-3-2-4-8-14)19-17-11-12-18-16-10-6-5-9-15(16)17/h2-13H,1H3,(H,18,19)/p+1/t13-/m0/s1
AuxInfo	1/1/N:16,1,3,4,2,5,7,8,6,9,10,11,17,13,12,14,15,18,19/E:(3,4)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;s10;d6;d7s8;d9s12;d10s12;;s13s16;d11s14;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s16;s17;s19;s18;/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;3.4848,1.0014,0;1.7371,0,0;4.9722,-2.8935,0;1.7414,1.0089,0;2.6039,-.5053,0;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;3.9191,1.2491,0;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	CHEMBL103159_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103159_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103159_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103159_p7.sdf