CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04821_s0_p0 (5150)

Formula C₁₆H₁₈N₂

MW 238.33

InChIKey XXPANQJNYNUNES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.3652

PSA 29.26

MR 79.5764

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.08966

PM7_Total_Energy_ev -2580.09422

PM7_Electronic_Energy_ev -18702.29805

PM7_Dipole_Debye 2.47396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.199

PM7_LUMO_Energy_ev 0.272

PM7_COSMO_Area_square_ang 273.77

PM7_COSMO_Volue_cubic_ang 307.84

PM7_Electron_Affinity_ev -0.272

PM7_Ionization_Energy_ev 8.199

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -3.9635

PM7_Electronigativity_ev 3.9635

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 1.8544837976626136

OPENEYE_Name (2~{S},4~{S})-2-methyl-4-phenyl-3,4-dihydro-1~{H}-isoquinolin-8-amine

SMILES c1ccc(cc1)C2c3cccc(c3CN(C2)C)N

Canonical_SMILES CN1C[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

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/t14-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,8,14,13,9,10,15,11,12,18,17/E:(3,4)(6,7)/rA:36cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/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;/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;4.3535,1.4968,0;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;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;.4377,2.7685,0;1.3037,2.7685,0;

Duplicates DB04821_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04821_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04821_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04821_s0_p0.sdf

Formula	C₁₆H₁₈N₂
MW	238.33
InChIKey	XXPANQJNYNUNES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.3652
PSA	29.26
MR	79.5764
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.08966
PM7_Total_Energy_ev	-2580.09422
PM7_Electronic_Energy_ev	-18702.29805
PM7_Dipole_Debye	2.47396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.199
PM7_LUMO_Energy_ev	0.272
PM7_COSMO_Area_square_ang	273.77
PM7_COSMO_Volue_cubic_ang	307.84
PM7_Electron_Affinity_ev	-0.272
PM7_Ionization_Energy_ev	8.199
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-3.9635
PM7_Electronigativity_ev	3.9635
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	1.8544837976626136
OPENEYE_Name	(2~{S},4~{S})-2-methyl-4-phenyl-3,4-dihydro-1~{H}-isoquinolin-8-amine
SMILES	c1ccc(cc1)C2c3cccc(c3CN(C2)C)N
Canonical_SMILES	CN1C[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
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/t14-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,8,14,13,9,10,15,11,12,18,17/E:(3,4)(6,7)/rA:36cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/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;/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;4.3535,1.4968,0;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;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;.4377,2.7685,0;1.3037,2.7685,0;
Duplicates	DB04821_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04821_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04821_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04821_s0_p0.sdf