CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04821_s0_p7 (5151)

Formula C₁₆H₁₉N₂

MW 239.34

InChIKey XXPANQJNYNUNES-NGKYKEHSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.5794

PSA 30.46

MR 80.5391

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.02503

PM7_Total_Energy_ev -2587.43167

PM7_Electronic_Energy_ev -19062.91178

PM7_Dipole_Debye 9.91942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.628

PM7_LUMO_Energy_ev -3.693

PM7_COSMO_Area_square_ang 276.26

PM7_COSMO_Volue_cubic_ang 312.27

PM7_Electron_Affinity_ev 3.693

PM7_Ionization_Energy_ev 11.628

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -7.6605

PM7_Electronigativity_ev 7.6605

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 7.395495935727788

OPENEYE_Name (2~{S},4~{S})-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine

SMILES c1ccc(cc1)C2c3cccc(c3C[NH+](C2)C)N

Canonical_SMILES C[N@H+]1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2

InChI 1/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/p+1/fC16H19N2/h18H/q+1

InChI_3D 1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,14,13,9,10,15,11,12,18,17/E:(3,4)(6,7)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;s11;;s9s10s14;;s13s14s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s16;s16;s18;s18;s17;/rC:5.0036,-3.4005,0;4.0182,-3.571,0;5.354,-2.4639,0;;3.3768,-2.7971,0;4.7126,-1.6899,0;.8707,-.4993,0;0,1.0089,0;3.7207,-1.8526,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.8322,1.9391,0;3.4848,1.0014,0;.8707,2.5185,0;5.3227,-3.7854,0;3.8451,-4.0401,0;5.8471,-2.3807,0;-.4326,-.2506,0;2.8841,-2.8824,0;4.8878,-1.2216,0;.8712,-.9993,0;-.4338,1.2576,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.3633,2.1128,0;4.0058,2.408,0;4.301,1.7654,0;.4377,2.7685,0;1.3037,2.7685,0;3.9768,.9121,0;

Duplicates DB04821_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04821_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04821_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04821_s0_p7.sdf

Formula	C₁₆H₁₉N₂
MW	239.34
InChIKey	XXPANQJNYNUNES-NGKYKEHSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.5794
PSA	30.46
MR	80.5391
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.02503
PM7_Total_Energy_ev	-2587.43167
PM7_Electronic_Energy_ev	-19062.91178
PM7_Dipole_Debye	9.91942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.628
PM7_LUMO_Energy_ev	-3.693
PM7_COSMO_Area_square_ang	276.26
PM7_COSMO_Volue_cubic_ang	312.27
PM7_Electron_Affinity_ev	3.693
PM7_Ionization_Energy_ev	11.628
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-7.6605
PM7_Electronigativity_ev	7.6605
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	7.395495935727788
OPENEYE_Name	(2~{S},4~{S})-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine
SMILES	c1ccc(cc1)C2c3cccc(c3C[NH+](C2)C)N
Canonical_SMILES	C[N@H+]1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2
InChI	1/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/p+1/fC16H19N2/h18H/q+1
InChI_3D	1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,14,13,9,10,15,11,12,18,17/E:(3,4)(6,7)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;s11;;s9s10s14;;s13s14s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s16;s16;s18;s18;s17;/rC:5.0036,-3.4005,0;4.0182,-3.571,0;5.354,-2.4639,0;;3.3768,-2.7971,0;4.7126,-1.6899,0;.8707,-.4993,0;0,1.0089,0;3.7207,-1.8526,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.8322,1.9391,0;3.4848,1.0014,0;.8707,2.5185,0;5.3227,-3.7854,0;3.8451,-4.0401,0;5.8471,-2.3807,0;-.4326,-.2506,0;2.8841,-2.8824,0;4.8878,-1.2216,0;.8712,-.9993,0;-.4338,1.2576,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.3633,2.1128,0;4.0058,2.408,0;4.301,1.7654,0;.4377,2.7685,0;1.3037,2.7685,0;3.9768,.9121,0;
Duplicates	DB04821_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04821_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04821_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04821_s0_p7.sdf