CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05022_p0_t0 (5319)

Formula C₁₆H₁₇N₃O₂

MW 283.33

InChIKey UPALIKSFLSVKIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.6777

PSA 68.33

MR 86.1534

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.12439

PM7_Total_Energy_ev -3344.00878

PM7_Electronic_Energy_ev -24182.55351

PM7_Dipole_Debye 6.14027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -1.678

PM7_COSMO_Area_square_ang 302.05

PM7_COSMO_Volue_cubic_ang 336.13

PM7_Electron_Affinity_ev 1.678

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 6.943

PM7_Global_Hardness_ev 3.4715

PM7_Global_Softness_ev 0.28805991646262424

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -0.867875

PM7_Electrophilicity_ev 3.819292848912574

OPENEYE_Name 5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione

SMILES c1cc2cc(cc3c2c(c1)C(=O)N(C3=O)CCN(C)C)N

Canonical_SMILES CN(CCn1c(=O)c2cc(N)cc3c2c(c1=O)ccc3)C

InChI 1/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3

InChI_3D 1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,16,15,4,5,6,10,8,9,7,11,12,18,19,17,20,21/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;d3s7;s5d7;s4d5;s8;s9;;;;s15;s11s12s15;s10;s13s14s16;d11;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;.8761,2.5245,0;2.6262,2.5061,0;.9304,6.5287,0;2.6624,6.5095,0;1.7687,4.0192,0;1.7798,5.0192,0;1.7576,3.0193,0;4.3437,-.5123,0;1.7908,6.0191,0;.0145,3.032,0;3.4979,2.9961,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9176,1.2517,0;.6756,6.0985,0;1.1852,6.9589,0;.5002,6.7835,0;2.4172,6.9452,0;2.9075,6.0737,0;3.0981,6.7547,0;2.2687,4.0137,0;1.2687,4.0248,0;1.2798,5.0247,0;2.2797,5.0136,0;4.7781,-.2647,0;4.3409,-1.0123,0;

Duplicates DB05022_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05022_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05022_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05022_p0_t0.sdf

Formula	C₁₆H₁₇N₃O₂
MW	283.33
InChIKey	UPALIKSFLSVKIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.6777
PSA	68.33
MR	86.1534
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.12439
PM7_Total_Energy_ev	-3344.00878
PM7_Electronic_Energy_ev	-24182.55351
PM7_Dipole_Debye	6.14027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-1.678
PM7_COSMO_Area_square_ang	302.05
PM7_COSMO_Volue_cubic_ang	336.13
PM7_Electron_Affinity_ev	1.678
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	6.943
PM7_Global_Hardness_ev	3.4715
PM7_Global_Softness_ev	0.28805991646262424
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-0.867875
PM7_Electrophilicity_ev	3.819292848912574
OPENEYE_Name	5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2cc(cc3c2c(c1)C(=O)N(C3=O)CCN(C)C)N
Canonical_SMILES	CN(CCn1c(=O)c2cc(N)cc3c2c(c1=O)ccc3)C
InChI	1/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3
InChI_3D	1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,16,15,4,5,6,10,8,9,7,11,12,18,19,17,20,21/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;d3s7;s5d7;s4d5;s8;s9;;;;s15;s11s12s15;s10;s13s14s16;d11;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;.8761,2.5245,0;2.6262,2.5061,0;.9304,6.5287,0;2.6624,6.5095,0;1.7687,4.0192,0;1.7798,5.0192,0;1.7576,3.0193,0;4.3437,-.5123,0;1.7908,6.0191,0;.0145,3.032,0;3.4979,2.9961,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9176,1.2517,0;.6756,6.0985,0;1.1852,6.9589,0;.5002,6.7835,0;2.4172,6.9452,0;2.9075,6.0737,0;3.0981,6.7547,0;2.2687,4.0137,0;1.2687,4.0248,0;1.2798,5.0247,0;2.2797,5.0136,0;4.7781,-.2647,0;4.3409,-1.0123,0;
Duplicates	DB05022_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05022_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05022_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05022_p0_t0.sdf